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 09:40:57 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 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.439- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.344 0.656 0.521- 76 1.62 43 1.67 78 1.69 74 1.73 80 1.80 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.950- 55 1.68 7 2.35 17 2.38 37 2.40 17 0.103 0.542 0.822- 48 1.60 16 2.38 20 2.38 36 2.39 18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 17 2.38 15 2.39 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 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.350 0.539 0.435- 43 1.66 6 2.35 27 2.36 38 2.37 27 0.606 0.542 0.314- 52 1.68 26 2.36 5 2.37 30 2.39 28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.39 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.35 37 2.39 17 2.39 37 0.601 0.541 0.820- 56 1.64 40 2.38 36 2.39 16 2.40 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.596 0.662 0.743- 75 1.58 77 1.59 56 1.64 74 1.69 43 0.327 0.590 0.529- 26 1.66 11 1.67 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.590 0.047- 62 1.02 36 1.67 48 0.110 0.602 0.779- 63 1.03 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.870 0.592 0.538- 66 0.98 5 1.65 52 0.618 0.591 0.208- 67 1.01 27 1.68 53 0.834 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.595 0.597 0.742- 42 1.64 37 1.64 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.096 0.628 0.707- 48 1.03 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.953 0.622 0.534- 51 0.98 67 0.515 0.595 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.751 0.647- 79 0.96 74 0.454 0.688 0.639- 42 1.69 11 1.73 75 0.792 0.680 0.722- 42 1.58 76 0.284 0.682 0.391- 11 1.62 77 0.542 0.680 0.877- 42 1.59 78 0.141 0.664 0.581- 11 1.69 79 0.436 0.788 0.662- 73 0.96 80 0.556 0.676 0.467- 11 1.80 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) 0.849366190 0.307907670 0.062456660 0.850015880 0.385349310 0.444275500 0.099285560 0.307618600 0.192390300 0.099563910 0.383573710 0.317649800 0.859831190 0.542685600 0.438565130 0.102976470 0.537616390 0.305255450 0.847062580 0.459123550 0.066588770 0.845746160 0.229988980 0.442197150 0.099259870 0.458625900 0.191980650 0.095495910 0.229208370 0.313713440 0.343616320 0.656319250 0.521209630 0.850001660 0.308250300 0.565055500 0.849375870 0.384637200 0.938926070 0.099617190 0.309493040 0.694655540 0.100596240 0.388109580 0.813085360 0.852495570 0.537548880 0.950377070 0.103486810 0.541849290 0.821605600 0.851355550 0.464422700 0.560376740 0.845728140 0.229225620 0.942496250 0.101083230 0.466358000 0.690568180 0.095902920 0.230408810 0.814972690 0.349435090 0.307941040 0.062610100 0.350160070 0.384665900 0.443456990 0.599482460 0.308144430 0.192392320 0.600510320 0.384199000 0.317820020 0.349821530 0.539389140 0.434536920 0.606369300 0.542392810 0.313566970 0.353900350 0.458873990 0.068789890 0.345344780 0.229615340 0.442073380 0.601901700 0.461538820 0.199907360 0.595605590 0.229687530 0.313941640 0.348900950 0.307798670 0.564839020 0.351319620 0.384773670 0.939530440 0.599335890 0.308659100 0.693432970 0.600245200 0.386776980 0.811985180 0.353529600 0.537096870 0.952995460 0.600647690 0.541248800 0.819532410 0.351291960 0.463093690 0.560871960 0.345895360 0.229259530 0.942664070 0.601326560 0.464929360 0.690621280 0.595719580 0.229980980 0.814708210 0.596342820 0.661746070 0.742651270 0.326668910 0.590482250 0.529034320 0.113063480 0.589680750 0.208807710 0.334650420 0.178049940 0.540384070 0.084393040 0.177458150 0.215956820 0.363365010 0.589591680 0.046707570 0.110473620 0.602111520 0.779126410 0.334685750 0.177746870 0.041053240 0.084877780 0.179845350 0.713961380 0.870208980 0.591779710 0.538223690 0.617531190 0.591096000 0.208269750 0.834409400 0.178558400 0.540853590 0.584833540 0.178026860 0.215901160 0.861992120 0.590205940 0.043738320 0.594798700 0.596993140 0.742487960 0.834700240 0.177723530 0.040897620 0.584574690 0.179175490 0.714360170 0.012983290 0.594278780 0.149069920 0.933575280 0.175286290 0.601051570 0.183366240 0.173919040 0.155819690 0.263104060 0.594089970 0.107012730 0.096057800 0.627890990 0.706822070 0.933656020 0.174114680 0.101056010 0.184346920 0.176031780 0.654148150 0.952658030 0.621546700 0.534464100 0.515011640 0.595467060 0.150325350 0.433621120 0.174718580 0.600686860 0.683813600 0.174407000 0.155777520 0.763222720 0.594187640 0.105549830 0.433701030 0.174237300 0.101179320 0.683889860 0.175671020 0.654312210 0.443005330 0.751195440 0.646762340 0.454382790 0.687887380 0.639491340 0.791947670 0.679820660 0.721600750 0.283964990 0.682223680 0.390708750 0.542261300 0.680375140 0.877437190 0.141406240 0.663793100 0.581106790 0.435678870 0.788494280 0.661887400 0.556211400 0.676139720 0.466888350 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) 0.84936619 0.30790767 0.06245666 0.85001588 0.38534931 0.44427550 0.09928556 0.30761860 0.19239030 0.09956391 0.38357371 0.31764980 0.85983119 0.54268560 0.43856513 0.10297647 0.53761639 0.30525545 0.84706258 0.45912355 0.06658877 0.84574616 0.22998898 0.44219715 0.09925987 0.45862590 0.19198065 0.09549591 0.22920837 0.31371344 0.34361632 0.65631925 0.52120963 0.85000166 0.30825030 0.56505550 0.84937587 0.38463720 0.93892607 0.09961719 0.30949304 0.69465554 0.10059624 0.38810958 0.81308536 0.85249557 0.53754888 0.95037707 0.10348681 0.54184929 0.82160560 0.85135555 0.46442270 0.56037674 0.84572814 0.22922562 0.94249625 0.10108323 0.46635800 0.69056818 0.09590292 0.23040881 0.81497269 0.34943509 0.30794104 0.06261010 0.35016007 0.38466590 0.44345699 0.59948246 0.30814443 0.19239232 0.60051032 0.38419900 0.31782002 0.34982153 0.53938914 0.43453692 0.60636930 0.54239281 0.31356697 0.35390035 0.45887399 0.06878989 0.34534478 0.22961534 0.44207338 0.60190170 0.46153882 0.19990736 0.59560559 0.22968753 0.31394164 0.34890095 0.30779867 0.56483902 0.35131962 0.38477367 0.93953044 0.59933589 0.30865910 0.69343297 0.60024520 0.38677698 0.81198518 0.35352960 0.53709687 0.95299546 0.60064769 0.54124880 0.81953241 0.35129196 0.46309369 0.56087196 0.34589536 0.22925953 0.94266407 0.60132656 0.46492936 0.69062128 0.59571958 0.22998098 0.81470821 0.59634282 0.66174607 0.74265127 0.32666891 0.59048225 0.52903432 0.11306348 0.58968075 0.20880771 0.33465042 0.17804994 0.54038407 0.08439304 0.17745815 0.21595682 0.36336501 0.58959168 0.04670757 0.11047362 0.60211152 0.77912641 0.33468575 0.17774687 0.04105324 0.08487778 0.17984535 0.71396138 0.87020898 0.59177971 0.53822369 0.61753119 0.59109600 0.20826975 0.83440940 0.17855840 0.54085359 0.58483354 0.17802686 0.21590116 0.86199212 0.59020594 0.04373832 0.59479870 0.59699314 0.74248796 0.83470024 0.17772353 0.04089762 0.58457469 0.17917549 0.71436017 0.01298329 0.59427878 0.14906992 0.93357528 0.17528629 0.60105157 0.18336624 0.17391904 0.15581969 0.26310406 0.59408997 0.10701273 0.09605780 0.62789099 0.70682207 0.93365602 0.17411468 0.10105601 0.18434692 0.17603178 0.65414815 0.95265803 0.62154670 0.53446410 0.51501164 0.59546706 0.15032535 0.43362112 0.17471858 0.60068686 0.68381360 0.17440700 0.15577752 0.76322272 0.59418764 0.10554983 0.43370103 0.17423730 0.10117932 0.68388986 0.17567102 0.65431221 0.44300533 0.75119544 0.64676234 0.45438279 0.68788738 0.63949134 0.79194767 0.67982066 0.72160075 0.28396499 0.68222368 0.39070875 0.54226130 0.68037514 0.87743719 0.14140624 0.66379310 0.58110679 0.43567887 0.78849428 0.66188740 0.55621140 0.67613972 0.46688835 position of ions in cartesian coordinates (Angst): 6.50877805 7.79813123 0.67685906 6.51375669 9.75943369 4.81472911 0.76083517 7.79081019 2.08498370 0.76296820 9.71446449 3.44245347 6.58897239 13.74416404 4.75284434 0.78911899 13.61578022 3.30813268 6.49112526 11.62785485 0.72163981 6.48103740 5.82474691 4.79220549 0.76063831 11.61525127 2.08054422 0.73179471 5.80497702 3.39979411 2.63316622 16.62207259 5.64848427 6.51364772 7.80680875 6.12365337 6.50885223 9.74139865 10.17538594 0.76337649 7.83828263 7.52816270 0.77087905 9.82934084 8.81161745 6.53275880 13.61407044 10.29948341 0.79302977 13.72298349 8.90395350 6.52402272 11.76206218 6.07294843 6.48089931 5.80541390 10.21407691 0.77461090 11.81107598 7.48386691 0.73491367 5.83537960 8.83207093 2.67775604 7.79897637 0.67852193 2.68331163 9.74212552 4.80585870 4.59389404 7.80412746 2.08500559 4.60177063 9.73030071 3.44429819 2.68071737 13.66067724 4.70918958 4.64666858 13.73674878 3.39820678 2.71197377 11.62153445 0.74549392 2.64641158 5.81528402 4.79086416 4.61243292 11.68902446 2.16644804 4.56418520 5.81711232 3.40226718 2.67366287 7.79537068 6.12130732 2.69219738 9.74485492 10.18193566 4.59277086 7.81716210 7.51491339 4.59973899 9.79559115 8.79969451 2.70913268 13.60262275 10.32785958 4.60282331 13.70777536 8.88148581 2.69198542 11.72840341 6.07831526 2.65063073 5.80627271 10.21589562 4.60802556 11.77489396 7.48444237 4.56505871 5.82454430 8.82920470 4.56983466 16.75951332 8.04830490 2.50329652 14.95467156 5.73328247 0.86641675 14.93437261 2.26290344 2.56445963 4.50932839 5.85628267 0.64671230 4.49434060 2.34038021 2.78450241 14.93211681 0.50618208 0.84657040 15.24919678 8.44359548 2.56473037 4.50165278 0.44490464 0.65042692 4.55479930 7.73738511 6.66849843 14.98753129 5.83287007 4.73220326 14.97021552 2.25707343 6.39416267 4.52220575 5.86137098 4.48163790 4.50874386 2.33977701 6.60553181 14.94767368 0.47400355 4.55800192 15.11956766 8.04653507 6.39639141 4.50106167 0.44321814 4.47965431 4.53783429 7.74170690 0.09949225 15.05082324 1.61550948 7.15408073 4.43933564 6.51375214 1.40515383 4.40470839 1.68865849 2.01619272 15.04604140 1.15972478 0.73610053 15.90209279 7.66001455 7.15469945 4.40966321 1.09517025 1.41266888 4.45821607 7.08917358 7.30031375 15.74141603 5.79212641 3.94658570 15.08091785 1.62911490 3.32288200 4.42495770 6.50979968 5.24013200 4.41706656 1.68820149 5.84865203 15.04851501 1.14387095 3.32349436 4.41276871 1.09650660 5.24071639 4.44907939 7.09095154 3.39479414 19.02492595 7.00913164 3.48198076 17.42157336 6.93033392 6.06877419 17.21727400 7.82017494 2.17605211 17.27813336 4.23421231 4.15540257 17.23131687 9.50901496 1.08361016 16.81135681 6.29760537 3.33865075 19.96956383 7.17304584 4.26230358 17.12404978 5.05979044 -------------------------------------------------------------------------------------------------------- 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 810243. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9228. 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 2373 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2105274E+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 = 23979.58179721 -Hartree energ DENC = -38154.05298662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35799760 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00051819 eigenvalues EBANDS = -530.70008640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2105.27355648 eV energy without entropy = 2105.27407467 energy(sigma->0) = 2105.27372921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2243749E+04 (-0.2154382E+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 = 23979.58179721 -Hartree energ DENC = -38154.05298662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35799760 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01123596 eigenvalues EBANDS = -2774.46110620 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.47570918 eV energy without entropy = -138.48694513 energy(sigma->0) = -138.47945450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3269764E+03 (-0.3234801E+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 = 23979.58179721 -Hartree energ DENC = -38154.05298662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35799760 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01793803 eigenvalues EBANDS = -3101.40832371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.45210068 eV energy without entropy = -465.43416265 energy(sigma->0) = -465.44612133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1251656E+02 (-0.1247017E+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 = 23979.58179721 -Hartree energ DENC = -38154.05298662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35799760 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01701797 eigenvalues EBANDS = -3113.92579969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.96865659 eV energy without entropy = -477.95163863 energy(sigma->0) = -477.96298394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4940739E+00 (-0.4938026E+00) number of electron 325.9999872 magnetization augmentation part 12.2237826 magnetization Broyden mixing: rms(total) = 0.42820E+01 rms(broyden)= 0.42786E+01 rms(prec ) = 0.44706E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38154.05298662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35799760 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01706143 eigenvalues EBANDS = -3114.41983013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.46273049 eV energy without entropy = -478.44566906 energy(sigma->0) = -478.45704335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3079639E+02 (-0.1445191E+02) number of electron 325.9999890 magnetization augmentation part 9.4137907 magnetization Broyden mixing: rms(total) = 0.27050E+01 rms(broyden)= 0.27028E+01 rms(prec ) = 0.27586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38559.79408846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70852375 PAW double counting = 19910.12955595 -19241.22974633 entropy T*S EENTRO = 0.02077314 eigenvalues EBANDS = -2697.96502597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.66633651 eV energy without entropy = -447.68710965 energy(sigma->0) = -447.67326089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.9531181E+00 (-0.2380268E+01) number of electron 325.9999884 magnetization augmentation part 9.1374344 magnetization Broyden mixing: rms(total) = 0.13333E+01 rms(broyden)= 0.13310E+01 rms(prec ) = 0.14010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 1.2113 0.8050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38606.62041936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.59431204 PAW double counting = 26919.69501097 -26250.72085535 entropy T*S EENTRO = -0.00568969 eigenvalues EBANDS = -2654.11924848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.71321845 eV energy without entropy = -446.70752877 energy(sigma->0) = -446.71132189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.5905540E+00 (-0.7255862E+00) number of electron 325.9999892 magnetization augmentation part 8.9815077 magnetization Broyden mixing: rms(total) = 0.98072E+00 rms(broyden)= 0.97746E+00 rms(prec ) = 0.10515E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 1.2853 1.2853 0.5040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38617.12710670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.37575773 PAW double counting = 30932.28790800 -30263.06798636 entropy T*S EENTRO = 0.02115704 eigenvalues EBANDS = -2647.25717358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.30377246 eV energy without entropy = -447.32492950 energy(sigma->0) = -447.31082480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.2007356E+01 (-0.1937682E+00) number of electron 325.9999892 magnetization augmentation part 9.1434032 magnetization Broyden mixing: rms(total) = 0.45915E+00 rms(broyden)= 0.45904E+00 rms(prec ) = 0.49208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 2.1171 1.0563 1.0563 0.5530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38629.32111744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.56545386 PAW double counting = 32934.78971287 -32265.30076223 entropy T*S EENTRO = -0.03014727 eigenvalues EBANDS = -2634.46322800 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29641678 eV energy without entropy = -445.26626951 energy(sigma->0) = -445.28636769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.8508121E+00 (-0.1029683E+01) number of electron 325.9999883 magnetization augmentation part 9.4900537 magnetization Broyden mixing: rms(total) = 0.73864E+00 rms(broyden)= 0.73405E+00 rms(prec ) = 0.82999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 2.3339 1.0008 1.0008 0.5320 0.5320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38657.21707337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80787920 PAW double counting = 34536.83803206 -33867.24786615 entropy T*S EENTRO = -0.00972212 eigenvalues EBANDS = -2609.78214991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.14722887 eV energy without entropy = -446.13750676 energy(sigma->0) = -446.14398817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9495633E+00 (-0.8026805E-01) number of electron 325.9999888 magnetization augmentation part 9.2312949 magnetization Broyden mixing: rms(total) = 0.13998E+00 rms(broyden)= 0.13241E+00 rms(prec ) = 0.14157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0346 2.3176 1.0744 1.0744 0.6464 0.5474 0.5474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38665.65788266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71748881 PAW double counting = 35085.37623672 -34415.98648333 entropy T*S EENTRO = -0.05204512 eigenvalues EBANDS = -2601.05865143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.19766560 eV energy without entropy = -445.14562048 energy(sigma->0) = -445.18031722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1356378E+00 (-0.9179950E-01) number of electron 325.9999885 magnetization augmentation part 9.3483516 magnetization Broyden mixing: rms(total) = 0.41198E+00 rms(broyden)= 0.41073E+00 rms(prec ) = 0.47071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 2.2815 1.3450 0.8764 0.8764 0.9544 0.5118 0.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38666.71461959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73636138 PAW double counting = 35003.78348535 -34334.36761631 entropy T*S EENTRO = -0.03955038 eigenvalues EBANDS = -2600.19503530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33330344 eV energy without entropy = -445.29375306 energy(sigma->0) = -445.32011998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.3093604E-01 (-0.2358446E+00) number of electron 325.9999891 magnetization augmentation part 9.1207278 magnetization Broyden mixing: rms(total) = 0.29949E+00 rms(broyden)= 0.29393E+00 rms(prec ) = 0.33615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 2.2796 1.7804 0.9125 0.9125 0.6993 0.6993 0.5799 0.3121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38667.21899765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95049292 PAW double counting = 34966.92166639 -34297.51009167 entropy T*S EENTRO = -0.02206696 eigenvalues EBANDS = -2599.88704184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30236740 eV energy without entropy = -445.28030044 energy(sigma->0) = -445.29501175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5294515E-01 (-0.6730636E-02) number of electron 325.9999890 magnetization augmentation part 9.1647901 magnetization Broyden mixing: rms(total) = 0.14521E+00 rms(broyden)= 0.14514E+00 rms(prec ) = 0.16435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 2.4735 2.4735 0.9599 0.9599 0.7453 0.7453 0.5700 0.5700 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38668.86617438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00256477 PAW double counting = 34911.27638021 -34241.82837011 entropy T*S EENTRO = -0.04282247 eigenvalues EBANDS = -2598.25467168 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24942225 eV energy without entropy = -445.20659978 energy(sigma->0) = -445.23514809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.8530389E-03 (-0.1686972E-01) number of electron 325.9999888 magnetization augmentation part 9.2451767 magnetization Broyden mixing: rms(total) = 0.11011E+00 rms(broyden)= 0.10774E+00 rms(prec ) = 0.12532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 2.5335 2.5335 0.9553 0.9553 0.6778 0.6778 0.9324 0.6874 0.5594 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38670.02803884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05234465 PAW double counting = 34776.40985159 -34106.90888222 entropy T*S EENTRO = -0.06420286 eigenvalues EBANDS = -2597.17501902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25027529 eV energy without entropy = -445.18607243 energy(sigma->0) = -445.22887433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2577840E-02 (-0.2652757E-02) number of electron 325.9999888 magnetization augmentation part 9.2227718 magnetization Broyden mixing: rms(total) = 0.26161E-01 rms(broyden)= 0.25873E-01 rms(prec ) = 0.29993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 2.5785 2.5785 1.0078 1.0078 1.0084 0.6792 0.6792 0.6205 0.6205 0.5187 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38670.07909237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08073217 PAW double counting = 34751.28551405 -34081.78381535 entropy T*S EENTRO = -0.06234903 eigenvalues EBANDS = -2597.15235834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24769745 eV energy without entropy = -445.18534842 energy(sigma->0) = -445.22691444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1891272E-02 (-0.2260070E-03) number of electron 325.9999888 magnetization augmentation part 9.2264928 magnetization Broyden mixing: rms(total) = 0.28422E-01 rms(broyden)= 0.28418E-01 rms(prec ) = 0.33415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 2.8872 2.3859 1.3801 1.0278 1.0278 0.7038 0.7038 0.6704 0.6704 0.6456 0.5566 0.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38670.00216103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08170538 PAW double counting = 34727.09206062 -34057.59441999 entropy T*S EENTRO = -0.06282346 eigenvalues EBANDS = -2597.22762165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24958872 eV energy without entropy = -445.18676526 energy(sigma->0) = -445.22864757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.2251643E-02 (-0.7483971E-03) number of electron 325.9999889 magnetization augmentation part 9.2049670 magnetization Broyden mixing: rms(total) = 0.36062E-01 rms(broyden)= 0.35572E-01 rms(prec ) = 0.40913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1458 2.9445 2.3059 2.3059 1.0140 1.0140 0.7028 0.7028 0.9366 0.8026 0.6484 0.6484 0.5278 0.3410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38670.15483877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11859232 PAW double counting = 34719.40952052 -34049.92317977 entropy T*S EENTRO = -0.05651683 eigenvalues EBANDS = -2597.10908924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25184036 eV energy without entropy = -445.19532353 energy(sigma->0) = -445.23300142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1657646E-02 (-0.1744635E-03) number of electron 325.9999889 magnetization augmentation part 9.2125831 magnetization Broyden mixing: rms(total) = 0.10586E-01 rms(broyden)= 0.10515E-01 rms(prec ) = 0.12150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 3.4549 2.4090 2.4090 0.7080 0.7080 0.9800 0.9800 0.9142 0.8629 0.8629 0.6615 0.6615 0.5309 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38670.10095889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12155659 PAW double counting = 34712.48284988 -34042.99697121 entropy T*S EENTRO = -0.05904313 eigenvalues EBANDS = -2597.16460265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25349801 eV energy without entropy = -445.19445488 energy(sigma->0) = -445.23381697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1934503E-02 (-0.9723046E-04) number of electron 325.9999888 magnetization augmentation part 9.2189547 magnetization Broyden mixing: rms(total) = 0.80560E-02 rms(broyden)= 0.78686E-02 rms(prec ) = 0.93207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 3.5452 2.3912 2.3912 1.0808 1.0808 0.9742 0.9742 0.7082 0.7082 0.9679 0.3409 0.6638 0.6638 0.5296 0.6643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.91140284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11543468 PAW double counting = 34700.19670997 -34030.70749707 entropy T*S EENTRO = -0.06074108 eigenvalues EBANDS = -2597.35160759 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25543251 eV energy without entropy = -445.19469143 energy(sigma->0) = -445.23518549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1024539E-02 (-0.3660318E-04) number of electron 325.9999889 magnetization augmentation part 9.2165806 magnetization Broyden mixing: rms(total) = 0.32679E-02 rms(broyden)= 0.32103E-02 rms(prec ) = 0.37900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 4.2514 2.7478 2.2354 2.2354 0.9582 0.9582 0.7078 0.7078 1.0059 1.0059 0.8669 0.3409 0.7594 0.6511 0.6511 0.5320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.77139269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11412183 PAW double counting = 34706.72102289 -34037.23051450 entropy T*S EENTRO = -0.05990313 eigenvalues EBANDS = -2597.49346288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25645705 eV energy without entropy = -445.19655393 energy(sigma->0) = -445.23648934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9205208E-03 (-0.1382272E-04) number of electron 325.9999888 magnetization augmentation part 9.2169605 magnetization Broyden mixing: rms(total) = 0.95218E-03 rms(broyden)= 0.94868E-03 rms(prec ) = 0.11643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 5.5245 2.9583 2.3485 1.9229 1.0911 1.0911 0.9735 0.9735 0.7078 0.7078 1.0436 0.3409 0.8069 0.8069 0.6528 0.6528 0.5319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.59924191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11321333 PAW double counting = 34715.10006366 -34045.60827548 entropy T*S EENTRO = -0.06003137 eigenvalues EBANDS = -2597.66677722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25737757 eV energy without entropy = -445.19734620 energy(sigma->0) = -445.23736712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) :-0.2445138E-03 (-0.8331239E-05) number of electron 325.9999888 magnetization augmentation part 9.2182572 magnetization Broyden mixing: rms(total) = 0.47415E-02 rms(broyden)= 0.47201E-02 rms(prec ) = 0.54137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 5.9248 2.8978 2.2866 2.2299 1.1398 1.1398 0.7078 0.7078 0.9376 0.9376 0.9709 0.9709 0.3409 0.6565 0.6565 0.7413 0.7413 0.5317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.53541936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11312481 PAW double counting = 34715.31870711 -34045.82751488 entropy T*S EENTRO = -0.06045568 eigenvalues EBANDS = -2597.72973551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25762209 eV energy without entropy = -445.19716641 energy(sigma->0) = -445.23747019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.7451727E-04 (-0.4057958E-05) number of electron 325.9999888 magnetization augmentation part 9.2167745 magnetization Broyden mixing: rms(total) = 0.57697E-03 rms(broyden)= 0.46757E-03 rms(prec ) = 0.54715E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 6.5692 2.9145 2.2692 2.2692 1.2786 1.2786 0.7079 0.7079 0.9476 0.9476 1.1322 1.0116 1.0116 0.3409 0.6581 0.6581 0.7344 0.7344 0.5317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.48647241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11346246 PAW double counting = 34715.87436421 -34046.38326809 entropy T*S EENTRO = -0.05999303 eigenvalues EBANDS = -2597.77946116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25769660 eV energy without entropy = -445.19770357 energy(sigma->0) = -445.23769893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.8264323E-04 (-0.7542136E-06) number of electron 325.9999888 magnetization augmentation part 9.2165950 magnetization Broyden mixing: rms(total) = 0.46774E-03 rms(broyden)= 0.45685E-03 rms(prec ) = 0.54430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 7.2639 2.8316 2.5370 2.5370 1.2904 1.2904 1.0943 1.0943 1.1166 1.1166 0.7079 0.7079 0.9107 0.9107 0.3409 0.6577 0.6577 0.7384 0.7384 0.5317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.43215053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11292219 PAW double counting = 34715.39112718 -34045.90020515 entropy T*S EENTRO = -0.05994839 eigenvalues EBANDS = -2597.83319597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25777925 eV energy without entropy = -445.19783086 energy(sigma->0) = -445.23779645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.4937348E-04 (-0.6041297E-06) number of electron 325.9999889 magnetization augmentation part 9.2162449 magnetization Broyden mixing: rms(total) = 0.15687E-02 rms(broyden)= 0.15637E-02 rms(prec ) = 0.17982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 7.5144 2.9604 2.5022 2.5022 1.7084 1.1968 1.1968 0.7079 0.7079 0.9447 0.9447 1.1107 1.1107 0.9869 0.9869 0.3409 0.6573 0.6573 0.5317 0.7378 0.7378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.38589194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11248756 PAW double counting = 34715.25476442 -34045.76399049 entropy T*S EENTRO = -0.05986349 eigenvalues EBANDS = -2597.87900609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25782862 eV energy without entropy = -445.19796513 energy(sigma->0) = -445.23787412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1842308E-04 (-0.3661867E-06) number of electron 325.9999888 magnetization augmentation part 9.2166446 magnetization Broyden mixing: rms(total) = 0.34250E-03 rms(broyden)= 0.32848E-03 rms(prec ) = 0.37776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 7.6518 3.0995 2.7034 2.7034 2.2452 1.4193 1.4193 0.7079 0.7079 1.0605 1.0605 0.9207 0.9207 1.0228 1.0228 0.3409 0.9098 0.5317 0.6572 0.6572 0.7273 0.7273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.36287935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11209918 PAW double counting = 34714.88354661 -34045.39266197 entropy T*S EENTRO = -0.05998306 eigenvalues EBANDS = -2597.90163987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25784704 eV energy without entropy = -445.19786398 energy(sigma->0) = -445.23785269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2356094E-04 (-0.7397617E-06) number of electron 325.9999888 magnetization augmentation part 9.2172141 magnetization Broyden mixing: rms(total) = 0.14670E-02 rms(broyden)= 0.14560E-02 rms(prec ) = 0.16706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 7.7188 3.3120 2.4801 2.4801 2.4559 1.3440 1.3440 1.1287 1.1287 0.7079 0.7079 0.9401 0.9401 0.9856 0.9856 0.3409 0.9029 0.9029 0.6576 0.6576 0.5317 0.7345 0.7345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.33152176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11165984 PAW double counting = 34714.62758306 -34045.13647265 entropy T*S EENTRO = -0.06014181 eigenvalues EBANDS = -2597.93264869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25787060 eV energy without entropy = -445.19772879 energy(sigma->0) = -445.23782333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1688211E-05 (-0.2665522E-06) number of electron 325.9999888 magnetization augmentation part 9.2172141 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23979.58179721 -Hartree energ DENC = -38669.32462090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11186760 PAW double counting = 34714.84189946 -34045.35097691 entropy T*S EENTRO = -0.06003557 eigenvalues EBANDS = -2597.93967738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25787229 eV energy without entropy = -445.19783673 energy(sigma->0) = -445.23786044 -------------------------------------------------------------------------------------------------------- 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 -89.8157 2 -89.8298 3 -89.8107 4 -89.8121 5 -89.9260 6 -89.9020 7 -89.6805 8 -90.1623 9 -89.6792 10 -90.1546 11 -90.2491 12 -89.7843 13 -89.8299 14 -89.8138 15 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-.168E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50878 7.79813 0.67686 0.003574 0.001101 0.006007 6.51376 9.75943 4.81473 0.001696 -0.007910 0.011854 0.76084 7.79081 2.08498 0.004572 -0.000271 0.001040 0.76297 9.71446 3.44245 -0.004481 0.009424 -0.012035 6.58897 13.74416 4.75284 0.035483 0.103013 0.033921 0.78912 13.61578 3.30813 -0.015453 0.048069 -0.012487 6.49113 11.62785 0.72164 -0.007993 0.012730 0.004372 6.48104 5.82475 4.79221 0.001951 0.000158 0.000032 0.76064 11.61525 2.08054 0.004323 0.008270 0.002766 0.73179 5.80498 3.39979 -0.000888 -0.001689 -0.002645 2.63317 16.62207 5.64848 0.343870 1.354091 -0.639072 6.51365 7.80681 6.12365 0.001257 -0.005792 0.002895 6.50885 9.74140 10.17539 -0.003062 0.005912 0.012499 0.76338 7.83828 7.52816 0.002140 0.002714 -0.002107 0.77088 9.82934 8.81162 0.000798 -0.008306 -0.006103 6.53276 13.61407 10.29948 -0.057678 -0.014454 0.046709 0.79303 13.72298 8.90395 -0.031425 -0.296162 0.178766 6.52402 11.76206 6.07295 -0.009053 -0.003696 -0.009721 6.48090 5.80541 10.21408 0.002325 -0.001670 0.002506 0.77461 11.81108 7.48387 -0.012556 -0.078420 -0.042162 0.73491 5.83538 8.83207 0.002439 0.002247 -0.001206 2.67776 7.79898 0.67852 0.002799 -0.000234 0.005100 2.68331 9.74213 4.80586 -0.004609 0.003423 -0.007433 4.59389 7.80413 2.08501 0.000928 0.004488 -0.001082 4.60177 9.73030 3.44430 0.003985 0.004930 0.002939 2.68072 13.66068 4.70919 0.001842 0.330856 0.078033 4.64667 13.73675 3.39821 0.053104 -0.093135 -0.122259 2.71197 11.62153 0.74549 0.010004 0.022983 0.008285 2.64641 5.81528 4.79086 0.002487 -0.000300 -0.002524 4.61243 11.68902 2.16645 0.003255 -0.048383 -0.015593 4.56419 5.81711 3.40227 0.005118 0.000935 0.002652 2.67366 7.79537 6.12131 0.001244 0.006502 0.004205 2.69220 9.74485 10.18194 0.001878 0.006649 0.015119 4.59277 7.81716 7.51491 0.002471 0.000649 -0.001142 4.59974 9.79559 8.79969 -0.003224 0.002640 0.007495 2.70913 13.60262 10.32786 0.013238 0.011012 0.030059 4.60282 13.70778 8.88149 0.014922 0.074991 0.000276 2.69199 11.72840 6.07832 0.015288 0.016677 0.031737 2.65063 5.80627 10.21590 0.001671 -0.004150 0.003013 4.60803 11.77489 7.48444 0.008134 0.006523 0.008287 4.56506 5.82454 8.82920 0.001709 -0.000244 -0.002638 4.56983 16.75951 8.04830 -0.102540 -0.038386 0.060091 2.50330 14.95467 5.73328 0.781543 0.140216 -0.608022 0.86642 14.93437 2.26290 0.012665 -0.070458 0.047335 2.56446 4.50933 5.85628 0.001650 -0.000794 -0.000924 0.64671 4.49434 2.34038 -0.000431 -0.005391 -0.001423 2.78450 14.93212 0.50618 0.007617 -0.053603 -0.054642 0.84657 15.24920 8.44360 -0.086800 1.595370 -1.134516 2.56473 4.50165 0.44490 -0.000795 -0.004389 -0.000014 0.65043 4.55480 7.73739 -0.002709 -0.002676 -0.003528 6.66850 14.98753 5.83287 -0.017706 -0.079798 -0.029303 4.73220 14.97022 2.25707 -0.074463 0.004762 0.197330 6.39416 4.52221 5.86137 0.000950 -0.005106 -0.001902 4.48164 4.50874 2.33978 0.001503 -0.003555 0.000168 6.60553 14.94767 0.47400 0.032183 -0.051611 -0.084272 4.55800 15.11957 8.04654 0.027583 -0.371447 0.092262 6.39639 4.50106 0.44322 -0.000272 -0.003541 0.001349 4.47965 4.53783 7.74171 -0.000775 -0.004850 -0.001605 0.09949 15.05082 1.61551 0.000522 -0.010876 0.020170 7.15408 4.43934 6.51375 0.001638 0.002584 -0.000284 1.40515 4.40471 1.68866 0.002589 0.000732 -0.000160 2.01619 15.04604 1.15972 -0.005152 -0.005882 -0.002409 0.73610 15.90209 7.66001 0.276784 -1.070090 0.935234 7.15470 4.40966 1.09517 0.002455 -0.000585 -0.001103 1.41267 4.45822 7.08917 0.002424 0.000303 0.000557 7.30031 15.74142 5.79213 -0.075581 -0.052565 -0.163974 3.94659 15.08092 1.62911 0.000489 -0.021415 0.025825 3.32288 4.42496 6.50980 0.003693 0.001990 -0.001635 5.24013 4.41707 1.68820 0.001128 0.001271 -0.000365 5.84865 15.04852 1.14387 -0.020502 0.005222 0.009359 3.32349 4.41277 1.09651 0.000613 0.002239 0.000532 5.24072 4.44908 7.09095 0.002545 -0.001607 0.000004 3.39479 19.02493 7.00913 -0.011944 -0.492702 -0.051292 3.48198 17.42157 6.93033 -0.479029 -0.243849 0.530425 6.06877 17.21727 7.82017 0.285677 0.132567 -0.099593 2.17605 17.27813 4.23421 -0.720310 -0.500335 0.006063 4.15540 17.23132 9.50901 -0.054901 0.063209 0.247871 1.08361 16.81136 6.29761 -0.540394 0.068215 0.405720 3.33865 19.96956 7.17305 -0.043433 0.844596 0.110151 4.26230 17.12405 5.05979 0.393401 -1.243935 -0.069836 ----------------------------------------------------------------------------------- total drift: 0.059723 0.027489 0.072739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.2578722929 eV energy without entropy= -445.1978367263 energy(sigma->0) = -445.23786044 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.921 0.168 1.791 6 0.710 0.928 0.151 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.600 0.897 0.459 1.956 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.056 1.703 15 0.723 0.917 0.059 1.700 16 0.716 0.909 0.152 1.777 17 0.707 0.918 0.196 1.820 18 0.727 0.918 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.916 0.055 1.697 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.931 0.062 1.715 24 0.724 0.924 0.057 1.705 25 0.723 0.933 0.062 1.719 26 0.706 0.919 0.164 1.789 27 0.710 0.911 0.150 1.771 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.728 0.926 0.057 1.712 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.910 0.152 1.778 37 0.706 0.900 0.168 1.775 38 0.726 0.923 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.725 0.918 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.632 0.969 0.500 2.101 43 1.244 2.944 0.006 4.194 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.234 2.960 0.007 4.201 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.242 2.946 0.009 4.197 52 1.246 2.938 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.237 2.971 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.135 0.006 0.000 0.141 63 0.127 0.005 0.000 0.132 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.008 0.001 0.145 74 1.025 2.047 0.007 3.079 75 1.474 3.755 0.006 5.234 76 1.474 3.749 0.005 5.229 77 1.475 3.750 0.006 5.231 78 1.470 3.756 0.004 5.230 79 1.471 3.753 0.007 5.231 80 1.487 3.673 0.004 5.164 -------------------------------------------------- tot 61.81 110.35 5.03 177.18 total amount of memory used by VASP MPI-rank0 810243. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9228. 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): 821.072 User time (sec): 819.292 System time (sec): 1.780 Elapsed time (sec): 821.114 Maximum memory used (kb): 1580652. Average memory used (kb): N/A Minor page faults: 175356 Major page faults: 0 Voluntary context switches: 8547