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 12:19:28 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39 6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.35 26 2.36 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36 8 0.845 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 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.660 0.521- 76 1.61 43 1.68 78 1.69 74 1.73 80 2.02 12 0.850 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 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37 17 0.101 0.542 0.824- 48 1.62 16 2.36 36 2.37 20 2.41 18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.38 17 2.41 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 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 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.352 0.540 0.434- 43 1.66 6 2.36 27 2.36 38 2.39 27 0.607 0.541 0.311- 52 1.68 26 2.36 5 2.37 30 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.198- 25 2.33 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.600 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.351 0.463 0.562- 23 2.37 40 2.37 20 2.37 26 2.39 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- 38 2.37 35 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.601 0.660 0.745- 75 1.60 77 1.60 56 1.64 74 1.72 43 0.348 0.594 0.521- 26 1.66 11 1.68 44 0.113 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.117 0.602 0.776- 63 0.99 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.864 0.593 0.535- 66 0.98 5 1.65 52 0.615 0.591 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.596 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.080 0.626 0.710- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.621 0.529- 51 0.98 67 0.515 0.595 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.441 0.750 0.649- 79 0.98 74 0.452 0.686 0.644- 42 1.72 11 1.73 75 0.797 0.679 0.720- 42 1.60 76 0.293 0.679 0.382- 11 1.61 77 0.545 0.681 0.878- 42 1.60 78 0.133 0.666 0.577- 11 1.69 79 0.435 0.788 0.662- 73 0.98 80 0.572 0.694 0.484- 11 2.02 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) 0.849110970 0.307686920 0.062747580 0.849714240 0.385267270 0.444509350 0.099028430 0.307438220 0.192506070 0.099124300 0.383477650 0.317551300 0.859013840 0.542274760 0.437650630 0.102845840 0.537590830 0.305993670 0.847308920 0.459004500 0.066370540 0.845464420 0.229772890 0.442122400 0.099292780 0.458565660 0.192130420 0.095256190 0.229020820 0.313845800 0.337749040 0.660159120 0.520742130 0.849643460 0.308043870 0.564946300 0.849331550 0.384410210 0.939144370 0.099310500 0.309101460 0.694327730 0.100209660 0.387519420 0.812785560 0.850838030 0.537247850 0.949628700 0.101463440 0.541710200 0.823685310 0.850971830 0.464253100 0.560847590 0.845498350 0.229013390 0.942548820 0.100380630 0.465521970 0.690557370 0.095613720 0.230128240 0.814959190 0.349133120 0.307696010 0.062873030 0.349772320 0.384748270 0.443559410 0.599190600 0.307884940 0.192453840 0.600274490 0.383960850 0.317839590 0.351657480 0.540105080 0.433671740 0.606915820 0.540600890 0.311329750 0.353082520 0.458853390 0.068227190 0.345230580 0.229461080 0.441955740 0.601530330 0.460586540 0.198186010 0.595411950 0.229389670 0.314009070 0.348752230 0.307725060 0.564832810 0.350710730 0.384497660 0.939694860 0.599138650 0.308430780 0.693357730 0.599935660 0.386521920 0.812097960 0.352167620 0.536997630 0.951683270 0.600057290 0.540352320 0.822586570 0.351064310 0.463277440 0.561829420 0.345597960 0.229019970 0.942680740 0.601122280 0.464776630 0.691111130 0.595474280 0.229762380 0.814802500 0.601489060 0.660220020 0.744905750 0.348097940 0.593915110 0.520959320 0.112574370 0.589594200 0.209874460 0.334444070 0.178001740 0.540587690 0.084157360 0.177289170 0.215975200 0.363234920 0.589274130 0.046463270 0.117117510 0.602066850 0.775844260 0.334373350 0.177484910 0.041062050 0.084558540 0.179475140 0.714115610 0.863887580 0.592562260 0.534680290 0.615261570 0.591021820 0.210613130 0.834223890 0.178412410 0.541000430 0.584572210 0.177734270 0.215905990 0.862197110 0.589903330 0.043652260 0.594103850 0.595666480 0.742775650 0.834446430 0.177483370 0.040932300 0.584338490 0.178922740 0.714474370 0.012894120 0.593933620 0.149850960 0.933424290 0.175169070 0.601217940 0.183175330 0.173781480 0.155835400 0.262984110 0.593832820 0.106387510 0.079622760 0.626390220 0.709647320 0.933429130 0.173944600 0.101112550 0.184067450 0.175769680 0.654284950 0.949415450 0.621228760 0.529425050 0.514595280 0.594770180 0.150720540 0.433478990 0.174672110 0.600874410 0.683549180 0.174163360 0.155739560 0.763337780 0.593950740 0.104894850 0.433421590 0.174030250 0.101198100 0.683689050 0.175480730 0.654417310 0.441474290 0.749744570 0.649047370 0.451910220 0.686325620 0.643719340 0.797281170 0.679215120 0.720161160 0.293178990 0.678747180 0.382493180 0.544545930 0.680781250 0.878415130 0.133416240 0.665976550 0.576640820 0.434918260 0.788025600 0.661617810 0.571764550 0.693615940 0.484344900 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) 0.84911097 0.30768692 0.06274758 0.84971424 0.38526727 0.44450935 0.09902843 0.30743822 0.19250607 0.09912430 0.38347765 0.31755130 0.85901384 0.54227476 0.43765063 0.10284584 0.53759083 0.30599367 0.84730892 0.45900450 0.06637054 0.84546442 0.22977289 0.44212240 0.09929278 0.45856566 0.19213042 0.09525619 0.22902082 0.31384580 0.33774904 0.66015912 0.52074213 0.84964346 0.30804387 0.56494630 0.84933155 0.38441021 0.93914437 0.09931050 0.30910146 0.69432773 0.10020966 0.38751942 0.81278556 0.85083803 0.53724785 0.94962870 0.10146344 0.54171020 0.82368531 0.85097183 0.46425310 0.56084759 0.84549835 0.22901339 0.94254882 0.10038063 0.46552197 0.69055737 0.09561372 0.23012824 0.81495919 0.34913312 0.30769601 0.06287303 0.34977232 0.38474827 0.44355941 0.59919060 0.30788494 0.19245384 0.60027449 0.38396085 0.31783959 0.35165748 0.54010508 0.43367174 0.60691582 0.54060089 0.31132975 0.35308252 0.45885339 0.06822719 0.34523058 0.22946108 0.44195574 0.60153033 0.46058654 0.19818601 0.59541195 0.22938967 0.31400907 0.34875223 0.30772506 0.56483281 0.35071073 0.38449766 0.93969486 0.59913865 0.30843078 0.69335773 0.59993566 0.38652192 0.81209796 0.35216762 0.53699763 0.95168327 0.60005729 0.54035232 0.82258657 0.35106431 0.46327744 0.56182942 0.34559796 0.22901997 0.94268074 0.60112228 0.46477663 0.69111113 0.59547428 0.22976238 0.81480250 0.60148906 0.66022002 0.74490575 0.34809794 0.59391511 0.52095932 0.11257437 0.58959420 0.20987446 0.33444407 0.17800174 0.54058769 0.08415736 0.17728917 0.21597520 0.36323492 0.58927413 0.04646327 0.11711751 0.60206685 0.77584426 0.33437335 0.17748491 0.04106205 0.08455854 0.17947514 0.71411561 0.86388758 0.59256226 0.53468029 0.61526157 0.59102182 0.21061313 0.83422389 0.17841241 0.54100043 0.58457221 0.17773427 0.21590599 0.86219711 0.58990333 0.04365226 0.59410385 0.59566648 0.74277565 0.83444643 0.17748337 0.04093230 0.58433849 0.17892274 0.71447437 0.01289412 0.59393362 0.14985096 0.93342429 0.17516907 0.60121794 0.18317533 0.17378148 0.15583540 0.26298411 0.59383282 0.10638751 0.07962276 0.62639022 0.70964732 0.93342913 0.17394460 0.10111255 0.18406745 0.17576968 0.65428495 0.94941545 0.62122876 0.52942505 0.51459528 0.59477018 0.15072054 0.43347899 0.17467211 0.60087441 0.68354918 0.17416336 0.15573956 0.76333778 0.59395074 0.10489485 0.43342159 0.17403025 0.10119810 0.68368905 0.17548073 0.65441731 0.44147429 0.74974457 0.64904737 0.45191022 0.68632562 0.64371934 0.79728117 0.67921512 0.72016116 0.29317899 0.67874718 0.38249318 0.54454593 0.68078125 0.87841513 0.13341624 0.66597655 0.57664082 0.43491826 0.78802560 0.66161781 0.57176455 0.69361594 0.48434490 position of ions in cartesian coordinates (Angst): 6.50682227 7.79254047 0.68001184 6.51144519 9.75735593 4.81726340 0.75886476 7.78624185 2.08623833 0.75959942 9.71203166 3.44138600 6.58270896 13.73375903 4.74293367 0.78811796 13.61513288 3.31613296 6.49301298 11.62483977 0.71927480 6.47887840 5.81927417 4.79139540 0.76089050 11.61372562 2.08216732 0.72995771 5.80022709 3.40122853 2.58820467 16.71932190 5.64341786 6.51090280 7.80158066 6.12246994 6.50851260 9.73564986 10.17775172 0.76102629 7.82836540 7.52461014 0.76791665 9.81439433 8.80836844 6.52005691 13.60644650 10.29137313 0.77752449 13.71946087 8.92649186 6.52108223 11.75776686 6.07805115 6.47913841 5.80003892 10.21464663 0.76922681 11.78990252 7.48374976 0.73269750 5.82827383 8.83192463 2.67544201 7.79277069 0.68137137 2.68034027 9.74421164 4.80696865 4.59165749 7.79755557 2.08567230 4.59996344 9.72426928 3.44451028 2.69478643 13.67880928 4.69981340 4.65085662 13.69136626 3.37396145 2.70570666 11.62101273 0.73939580 2.64553646 5.81137720 4.78958926 4.60958707 11.66490683 2.14779332 4.56270131 5.80956866 3.40299793 2.67252321 7.79350641 6.12124002 2.68753140 9.73786464 10.18371752 4.59125939 7.81137962 7.51409799 4.59736696 9.78913145 8.80091674 2.69869569 13.60010938 10.31363903 4.59829902 13.68507093 8.91458453 2.69024091 11.73305710 6.08869150 2.64835173 5.80020556 10.21607628 4.60646014 11.77102589 7.48975100 4.56317896 5.81900799 8.83022654 4.60927082 16.72086427 8.07273729 2.66750932 15.04161286 5.64577160 0.86266865 14.93218063 2.27446409 2.56287835 4.50810767 5.85848935 0.64490627 4.49006098 2.34057940 2.78350552 14.92407447 0.50353454 0.89748319 15.24806546 8.40802597 2.56233642 4.49501833 0.44500011 0.64798055 4.54542329 7.73905654 6.62005691 15.00735031 5.79446932 4.71481094 14.96833682 2.28246925 6.39274109 4.51850838 5.86296232 4.47963530 4.50133367 2.33982935 6.60710267 14.94000972 0.47307089 4.55267721 15.08596841 8.04965284 6.39444644 4.49497933 0.44359398 4.47784428 4.53143310 7.74294451 0.09880893 15.04208165 1.62397381 7.15292368 4.43636690 6.51555513 1.40369087 4.40122452 1.68882875 2.01527353 15.03952877 1.15294911 0.61015717 15.86408399 7.69063252 7.15296077 4.40535573 1.09578299 1.41052728 4.45157807 7.09065612 7.27546553 15.73336382 5.73751692 3.94339509 15.06326853 1.63339768 3.32179285 4.42378079 6.51183221 5.23810572 4.41089609 1.68779010 5.84953374 15.04251523 1.13677276 3.32135299 4.40752492 1.09671012 5.23917756 4.44426006 7.09209054 3.38306163 18.98818093 7.03389510 3.46303321 17.38201992 6.97615385 6.10964533 17.20193797 7.80457373 2.24665992 17.19008683 4.14517804 4.17290992 17.24160209 9.51961315 1.02238199 16.86665530 6.24920649 3.33282212 19.95769395 7.17012423 4.38148892 17.56665602 5.24897161 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2353 Maximum index for augmentation-charges 4212 (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) : 0.2099667E+04 (-0.1160097E+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 = 23596.55351071 -Hartree energ DENC = -37777.70017873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.93241341 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01859499 eigenvalues EBANDS = -529.22447932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.66721395 eV energy without entropy = 2099.64861896 energy(sigma->0) = 2099.66101562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2237986E+04 (-0.2150252E+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 = 23596.55351071 -Hartree energ DENC = -37777.70017873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.93241341 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00101259 eigenvalues EBANDS = -2767.19263193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.31852106 eV energy without entropy = -138.31953365 energy(sigma->0) = -138.31885859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3259746E+03 (-0.3213458E+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 = 23596.55351071 -Hartree energ DENC = -37777.70017873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.93241341 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03067657 eigenvalues EBANDS = -3093.13555474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.29313303 eV energy without entropy = -464.26245646 energy(sigma->0) = -464.28290751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1297186E+02 (-0.1292300E+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 = 23596.55351071 -Hartree energ DENC = -37777.70017873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.93241341 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03105306 eigenvalues EBANDS = -3106.10703639 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.26499117 eV energy without entropy = -477.23393811 energy(sigma->0) = -477.25464015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4681954E+00 (-0.4679042E+00) number of electron 325.9999811 magnetization augmentation part 12.2317616 magnetization Broyden mixing: rms(total) = 0.42739E+01 rms(broyden)= 0.42706E+01 rms(prec ) = 0.44676E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -37777.70017873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.93241341 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03108644 eigenvalues EBANDS = -3106.57519838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.73318654 eV energy without entropy = -477.70210010 energy(sigma->0) = -477.72282440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2958378E+02 (-0.1477676E+02) number of electron 325.9999851 magnetization augmentation part 9.3393857 magnetization Broyden mixing: rms(total) = 0.27067E+01 rms(broyden)= 0.27041E+01 rms(prec ) = 0.27594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 0.8954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38183.97807520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37741479 PAW double counting = 19857.99800848 -19189.10311894 entropy T*S EENTRO = 0.03679380 eigenvalues EBANDS = -2690.91581110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.14940326 eV energy without entropy = -448.18619706 energy(sigma->0) = -448.16166786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2565333E+01 (-0.2438574E+01) number of electron 325.9999849 magnetization augmentation part 8.9633199 magnetization Broyden mixing: rms(total) = 0.12220E+01 rms(broyden)= 0.12214E+01 rms(prec ) = 0.12512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 1.0573 1.0573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38224.64041474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.99412371 PAW double counting = 26698.29139455 -26029.13674587 entropy T*S EENTRO = -0.06813860 eigenvalues EBANDS = -2651.45967467 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58407070 eV energy without entropy = -445.51593209 energy(sigma->0) = -445.56135783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8954642E-02 (-0.6653340E+00) number of electron 325.9999857 magnetization augmentation part 9.0090447 magnetization Broyden mixing: rms(total) = 0.75832E+00 rms(broyden)= 0.75659E+00 rms(prec ) = 0.80661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 1.4672 1.1789 0.6555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38232.28107652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.23439562 PAW double counting = 30708.14710172 -30038.58735977 entropy T*S EENTRO = 0.01310718 eigenvalues EBANDS = -2646.55457848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59302534 eV energy without entropy = -445.60613252 energy(sigma->0) = -445.59739440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5210870E+00 (-0.1255865E+01) number of electron 325.9999837 magnetization augmentation part 9.5271831 magnetization Broyden mixing: rms(total) = 0.84341E+00 rms(broyden)= 0.83706E+00 rms(prec ) = 0.95446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 2.2837 0.9434 0.9434 0.3704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38253.14034163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.86022712 PAW double counting = 32610.60490670 -31940.86046905 entropy T*S EENTRO = -0.02669134 eigenvalues EBANDS = -2627.98712905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11411234 eV energy without entropy = -446.08742100 energy(sigma->0) = -446.10521523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) : 0.9109396E+00 (-0.1359590E+00) number of electron 325.9999855 magnetization augmentation part 9.1071476 magnetization Broyden mixing: rms(total) = 0.42607E+00 rms(broyden)= 0.41714E+00 rms(prec ) = 0.47480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1238 2.4022 1.0248 1.0248 0.8589 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38285.10128544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83487504 PAW double counting = 34636.83115714 -33967.39349448 entropy T*S EENTRO = 0.01219946 eigenvalues EBANDS = -2597.82200937 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.20317273 eV energy without entropy = -445.21537219 energy(sigma->0) = -445.20723921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1537928E+00 (-0.1587811E+00) number of electron 325.9999850 magnetization augmentation part 9.1787171 magnetization Broyden mixing: rms(total) = 0.87748E-01 rms(broyden)= 0.85211E-01 rms(prec ) = 0.94724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 2.3970 1.2090 0.9447 0.9447 0.6105 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38294.35535131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42906353 PAW double counting = 34876.15743578 -34206.72815278 entropy T*S EENTRO = -0.05285920 eigenvalues EBANDS = -2588.93490089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.04937996 eV energy without entropy = -444.99652076 energy(sigma->0) = -445.03176022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8721930E-02 (-0.1028072E-01) number of electron 325.9999851 magnetization augmentation part 9.1712544 magnetization Broyden mixing: rms(total) = 0.72527E-01 rms(broyden)= 0.72496E-01 rms(prec ) = 0.76823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 2.3786 1.6257 0.8943 0.8943 0.6680 0.6680 0.3050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.86690970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42855934 PAW double counting = 34791.39720261 -34121.88385118 entropy T*S EENTRO = -0.04157539 eigenvalues EBANDS = -2590.52691247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05810189 eV energy without entropy = -445.01652650 energy(sigma->0) = -445.04424342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5586729E-02 (-0.2959657E-02) number of electron 325.9999849 magnetization augmentation part 9.2023292 magnetization Broyden mixing: rms(total) = 0.79233E-01 rms(broyden)= 0.78747E-01 rms(prec ) = 0.89554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 2.5580 2.5580 0.9289 0.9289 0.7287 0.7516 0.7516 0.3034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38293.22651945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45920246 PAW double counting = 34687.80134422 -34018.24414794 entropy T*S EENTRO = -0.05797949 eigenvalues EBANDS = -2590.23097333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06368862 eV energy without entropy = -445.00570912 energy(sigma->0) = -445.04436212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5937120E-02 (-0.2397734E-02) number of electron 325.9999852 magnetization augmentation part 9.1579359 magnetization Broyden mixing: rms(total) = 0.88926E-01 rms(broyden)= 0.87965E-01 rms(prec ) = 0.99908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 2.5737 2.5737 0.9170 0.9170 0.3027 0.7585 0.7585 0.6995 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.56511603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49824460 PAW double counting = 34520.66683656 -33851.05707111 entropy T*S EENTRO = -0.02858522 eigenvalues EBANDS = -2591.01931946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06962574 eV energy without entropy = -445.04104052 energy(sigma->0) = -445.06009733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.4976650E-02 (-0.8808427E-03) number of electron 325.9999850 magnetization augmentation part 9.1954931 magnetization Broyden mixing: rms(total) = 0.19980E-01 rms(broyden)= 0.18612E-01 rms(prec ) = 0.23080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.8332 2.5513 1.0997 0.8711 0.8711 0.9124 0.9124 0.3027 0.6089 0.6089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38293.13250319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51435114 PAW double counting = 34515.74727605 -33846.12268064 entropy T*S EENTRO = -0.04947248 eigenvalues EBANDS = -2590.45700487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06464909 eV energy without entropy = -445.01517660 energy(sigma->0) = -445.04815826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2960484E-02 (-0.2049502E-03) number of electron 325.9999851 magnetization augmentation part 9.1832262 magnetization Broyden mixing: rms(total) = 0.26077E-01 rms(broyden)= 0.25921E-01 rms(prec ) = 0.29828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 2.9711 2.4626 1.6800 0.9325 0.9325 0.8967 0.8967 0.7009 0.7009 0.3026 0.4960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38293.09198004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53638396 PAW double counting = 34499.09195957 -33829.46464611 entropy T*S EENTRO = -0.04104256 eigenvalues EBANDS = -2590.53366932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06760957 eV energy without entropy = -445.02656701 energy(sigma->0) = -445.05392872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1902478E-02 (-0.1146038E-03) number of electron 325.9999850 magnetization augmentation part 9.1892260 magnetization Broyden mixing: rms(total) = 0.65048E-02 rms(broyden)= 0.63666E-02 rms(prec ) = 0.81735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 2.7826 2.3342 2.3342 0.9372 0.9372 0.9641 0.9641 0.7962 0.7962 0.7470 0.3026 0.5224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38293.22201059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55976317 PAW double counting = 34501.02499399 -33831.40282333 entropy T*S EENTRO = -0.04489811 eigenvalues EBANDS = -2590.41992210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06951205 eV energy without entropy = -445.02461394 energy(sigma->0) = -445.05454601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1616354E-02 (-0.4542786E-04) number of electron 325.9999850 magnetization augmentation part 9.1915753 magnetization Broyden mixing: rms(total) = 0.46646E-02 rms(broyden)= 0.45937E-02 rms(prec ) = 0.60496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 2.9844 2.2581 1.7812 1.7812 1.0715 0.9226 0.9226 0.8382 0.8382 0.3026 0.6933 0.6933 0.5132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38293.13634066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56375418 PAW double counting = 34505.79635308 -33836.17906771 entropy T*S EENTRO = -0.04604695 eigenvalues EBANDS = -2590.50516525 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07112840 eV energy without entropy = -445.02508145 energy(sigma->0) = -445.05577942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1512236E-02 (-0.4342271E-04) number of electron 325.9999850 magnetization augmentation part 9.1911313 magnetization Broyden mixing: rms(total) = 0.31904E-02 rms(broyden)= 0.31863E-02 rms(prec ) = 0.40618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2312 3.3746 2.4141 2.4141 1.3043 0.3026 0.9142 0.9142 0.9713 0.8914 0.8914 0.7935 0.7935 0.7347 0.5231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.87463908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56272771 PAW double counting = 34502.29627638 -33832.67900481 entropy T*S EENTRO = -0.04545785 eigenvalues EBANDS = -2590.76792790 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07264064 eV energy without entropy = -445.02718279 energy(sigma->0) = -445.05748802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1140334E-02 (-0.1890200E-04) number of electron 325.9999850 magnetization augmentation part 9.1908886 magnetization Broyden mixing: rms(total) = 0.26941E-02 rms(broyden)= 0.26898E-02 rms(prec ) = 0.32037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 3.9058 2.4610 2.2321 1.5719 1.2105 1.2105 0.3026 0.8879 0.8879 0.9136 0.9136 0.7263 0.7263 0.7028 0.5200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.75761305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56638154 PAW double counting = 34500.60742748 -33830.99104998 entropy T*S EENTRO = -0.04520076 eigenvalues EBANDS = -2590.88911111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07378097 eV energy without entropy = -445.02858021 energy(sigma->0) = -445.05871405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7288928E-03 (-0.2533049E-04) number of electron 325.9999850 magnetization augmentation part 9.1937396 magnetization Broyden mixing: rms(total) = 0.77778E-02 rms(broyden)= 0.77350E-02 rms(prec ) = 0.88465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 5.0062 2.9228 2.5146 1.6748 1.1196 1.1196 0.3026 0.8993 0.8993 0.9206 0.9206 0.8201 0.8201 0.7114 0.7114 0.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.60468457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56420035 PAW double counting = 34499.97458564 -33830.35612457 entropy T*S EENTRO = -0.04683098 eigenvalues EBANDS = -2591.04104066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07450986 eV energy without entropy = -445.02767889 energy(sigma->0) = -445.05889954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.4633225E-03 (-0.8419584E-05) number of electron 325.9999850 magnetization augmentation part 9.1912013 magnetization Broyden mixing: rms(total) = 0.15375E-02 rms(broyden)= 0.14347E-02 rms(prec ) = 0.15596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 6.1385 2.8849 2.4503 1.9587 1.0015 1.0015 1.1995 0.3026 0.9253 0.9253 1.0389 0.8253 0.8253 0.7220 0.7220 0.5191 0.6881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.44838323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56547671 PAW double counting = 34507.97989636 -33838.36388253 entropy T*S EENTRO = -0.04545577 eigenvalues EBANDS = -2591.19800965 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07497319 eV energy without entropy = -445.02951742 energy(sigma->0) = -445.05982126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1334699E-03 (-0.6026920E-05) number of electron 325.9999850 magnetization augmentation part 9.1912570 magnetization Broyden mixing: rms(total) = 0.10155E-02 rms(broyden)= 0.10134E-02 rms(prec ) = 0.11512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 6.5004 2.9399 2.3073 2.1670 1.2984 0.9817 0.9817 0.3026 0.9034 0.9034 1.0000 0.7392 0.7392 0.8479 0.8479 0.5189 0.7596 0.7195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.36152658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56352437 PAW double counting = 34506.67999426 -33837.06366399 entropy T*S EENTRO = -0.04556518 eigenvalues EBANDS = -2591.28325445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07510666 eV energy without entropy = -445.02954148 energy(sigma->0) = -445.05991826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.6671125E-04 (-0.7701849E-06) number of electron 325.9999850 magnetization augmentation part 9.1909255 magnetization Broyden mixing: rms(total) = 0.96204E-03 rms(broyden)= 0.95012E-03 rms(prec ) = 0.10708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 7.1181 2.9575 2.3753 2.1181 2.1181 0.9432 0.9432 1.0670 1.0670 0.9518 0.9518 0.3026 0.8342 0.8342 0.7863 0.7863 0.5188 0.7001 0.7001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.28873345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56186343 PAW double counting = 34505.85271444 -33836.23581568 entropy T*S EENTRO = -0.04528171 eigenvalues EBANDS = -2591.35530531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07517337 eV energy without entropy = -445.02989166 energy(sigma->0) = -445.06007946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.7631246E-04 (-0.7070732E-06) number of electron 325.9999850 magnetization augmentation part 9.1910612 magnetization Broyden mixing: rms(total) = 0.87208E-03 rms(broyden)= 0.87125E-03 rms(prec ) = 0.99174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 7.3304 2.9492 2.3718 2.3718 2.3772 0.9403 0.9403 0.3026 1.0896 1.0896 0.9416 0.9416 0.7798 0.7798 0.8761 0.8761 0.7872 0.7872 0.6872 0.5188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.19556731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56033924 PAW double counting = 34505.49506430 -33835.87748797 entropy T*S EENTRO = -0.04526956 eigenvalues EBANDS = -2591.44771328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07524968 eV energy without entropy = -445.02998012 energy(sigma->0) = -445.06015983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2869161E-04 (-0.2852842E-06) number of electron 325.9999850 magnetization augmentation part 9.1913477 magnetization Broyden mixing: rms(total) = 0.30776E-03 rms(broyden)= 0.29589E-03 rms(prec ) = 0.33268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 7.4905 3.0150 2.4364 2.4364 2.1934 1.4835 0.9382 0.9382 1.1388 1.1388 0.9706 0.9706 0.3026 0.8035 0.8035 0.5188 0.7919 0.7919 0.7873 0.7660 0.7052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.15895506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56029399 PAW double counting = 34505.50458973 -33835.88696854 entropy T*S EENTRO = -0.04545516 eigenvalues EBANDS = -2591.48416825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07527837 eV energy without entropy = -445.02982321 energy(sigma->0) = -445.06012665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1714841E-04 (-0.1621161E-06) number of electron 325.9999850 magnetization augmentation part 9.1912979 magnetization Broyden mixing: rms(total) = 0.29625E-03 rms(broyden)= 0.29581E-03 rms(prec ) = 0.32517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 7.6821 3.2208 2.6618 2.1713 2.1713 2.0517 0.9464 0.9464 1.0671 1.0671 0.3026 0.9247 0.9247 0.7827 0.7827 0.9072 0.9072 0.5188 0.8223 0.8223 0.7600 0.7099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.13144256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56035905 PAW double counting = 34505.79912624 -33836.18161051 entropy T*S EENTRO = -0.04545528 eigenvalues EBANDS = -2591.51165737 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07529552 eV energy without entropy = -445.02984024 energy(sigma->0) = -445.06014376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.9999527E-05 (-0.5323078E-07) number of electron 325.9999850 magnetization augmentation part 9.1912979 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23596.55351071 -Hartree energ DENC = -38292.10791781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56021495 PAW double counting = 34505.84510061 -33836.22764120 entropy T*S EENTRO = -0.04545085 eigenvalues EBANDS = -2591.53499614 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07530552 eV energy without entropy = -445.02985467 energy(sigma->0) = -445.06015524 -------------------------------------------------------------------------------------------------------- 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 -89.7371 2 -89.7621 3 -89.7360 4 -89.7438 5 -89.8891 6 -89.8622 7 -89.6006 8 -90.0869 9 -89.6157 10 -90.0792 11 -90.7729 12 -89.7119 13 -89.7494 14 -89.7319 15 -89.8189 16 -89.8815 17 -89.9209 18 -89.7243 19 -90.0716 20 -89.7515 21 -90.0842 22 -89.7369 23 -89.7806 24 -89.7389 25 -89.7302 26 -89.9484 27 -89.8958 28 -89.5937 29 -90.0896 30 -89.6178 31 -90.0829 32 -89.7164 33 -89.7568 34 -89.7201 35 -89.7937 36 -89.8691 37 -90.0701 38 -89.7569 39 -90.0719 40 -89.7789 41 -90.0832 42 -90.6581 43 -76.3799 44 -76.6728 45 -76.8701 46 -76.8708 47 -76.6053 48 -76.3196 49 -76.8715 50 -76.8742 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13.61513 3.31613 0.044174 0.021885 0.035380 6.49301 11.62484 0.71927 0.026070 -0.021721 -0.023788 6.47888 5.81927 4.79140 0.002692 0.002369 0.006706 0.76089 11.61373 2.08217 0.003736 0.012898 0.020429 0.72996 5.80023 3.40123 0.003161 0.001611 -0.007654 2.58820 16.71932 5.64342 0.282768 -0.257935 -0.088689 6.51090 7.80158 6.12247 0.000474 -0.005329 -0.009114 6.50851 9.73565 10.17775 0.006749 -0.004916 0.001872 0.76103 7.82837 7.52461 0.000927 -0.013101 0.012463 0.76792 9.81439 8.80837 -0.006298 -0.011639 0.021588 6.52006 13.60645 10.29137 0.038175 -0.017069 0.050478 0.77752 13.71946 8.92649 -0.008528 -0.084405 -0.044667 6.52108 11.75777 6.07805 -0.000627 0.009598 -0.024482 6.47914 5.80004 10.21465 0.001034 0.005090 0.005981 0.76923 11.78990 7.48375 -0.001201 0.117150 0.100581 0.73270 5.82827 8.83192 0.002151 0.001159 -0.005985 2.67544 7.79277 0.68137 0.001293 -0.003335 -0.014997 2.68034 9.74421 4.80697 0.002107 0.041524 0.001437 4.59166 7.79756 2.08567 0.001097 -0.004807 0.020727 4.59996 9.72427 3.44451 -0.000438 -0.034769 0.017710 2.69479 13.67881 4.69981 0.131301 0.351289 0.138747 4.65086 13.69137 3.37396 -0.035894 -0.018593 -0.026260 2.70571 11.62101 0.73940 -0.014666 0.000916 -0.025762 2.64554 5.81138 4.78959 0.000920 0.009959 0.008454 4.60959 11.66491 2.14779 0.020409 -0.052744 -0.063022 4.56270 5.80957 3.40300 0.000369 0.009198 -0.011105 2.67252 7.79351 6.12124 0.004850 0.005440 -0.017917 2.68753 9.73786 10.18372 -0.007576 0.006047 0.007711 4.59126 7.81138 7.51410 0.001000 0.000242 0.022574 4.59737 9.78913 8.80092 0.003550 -0.004080 -0.001988 2.69870 13.60011 10.31364 -0.076186 -0.030615 0.052868 4.59830 13.68507 8.91458 -0.034029 -0.064908 -0.027816 2.69024 11.73306 6.08869 -0.019219 0.151963 -0.042322 2.64835 5.80021 10.21608 0.000246 0.004037 0.006372 4.60646 11.77103 7.48975 0.006773 -0.017924 0.052447 4.56318 5.81901 8.83023 0.001634 -0.001935 -0.012596 4.60927 16.72086 8.07274 -0.232536 0.125055 -0.120658 2.66751 15.04161 5.64577 0.282598 0.442383 -0.297072 0.86267 14.93218 2.27446 0.003700 -0.000088 -0.001180 2.56288 4.50811 5.85849 0.005151 0.002317 0.002997 0.64491 4.49006 2.34058 0.003622 -0.003424 -0.002461 2.78351 14.92407 0.50353 0.038738 -0.010314 -0.004086 0.89748 15.24807 8.40803 0.103462 0.498845 -0.256815 2.56234 4.49502 0.44500 0.003183 -0.004064 0.001349 0.64798 4.54542 7.73906 0.002793 -0.004173 -0.003803 6.62006 15.00735 5.79447 -0.052285 -0.116330 0.007546 4.71481 14.96834 2.28247 0.003301 -0.004145 0.050465 6.39274 4.51851 5.86296 0.004611 -0.005576 0.002128 4.47964 4.50133 2.33983 0.004173 -0.001772 -0.001473 6.60710 14.94001 0.47307 -0.032611 -0.011214 0.005064 4.55268 15.08597 8.04965 0.160070 0.104506 0.121140 6.39445 4.49498 0.44359 0.003883 -0.002831 0.001100 4.47784 4.53143 7.74294 0.004497 -0.007172 -0.001538 0.09881 15.04208 1.62397 -0.023398 -0.009885 -0.012774 7.15292 4.43637 6.51556 -0.000644 0.001141 -0.001808 1.40369 4.40122 1.68883 -0.001207 0.000411 0.001268 2.01527 15.03953 1.15295 0.011304 -0.003383 -0.017186 0.61016 15.86408 7.69063 0.094832 -0.486996 0.286449 7.15296 4.40536 1.09578 -0.000995 -0.001612 -0.002055 1.41053 4.45158 7.09066 -0.001969 -0.000342 0.001340 7.27547 15.73336 5.73752 -0.018819 0.107419 -0.138952 3.94340 15.06327 1.63340 -0.013279 -0.019280 0.051116 3.32179 4.42378 6.51183 0.001347 0.002978 -0.002965 5.23811 4.41090 1.68779 -0.001252 0.001698 0.001804 5.84953 15.04252 1.13677 -0.011357 0.029076 0.000526 3.32135 4.40752 1.09671 -0.002286 0.000187 -0.000558 5.23918 4.44426 7.09209 -0.000881 -0.002237 0.001724 3.38306 18.98818 7.03390 -0.072280 0.386754 0.223759 3.46303 17.38202 6.97615 -0.083695 0.011689 -0.001693 6.10965 17.20194 7.80457 -0.299404 -0.083305 0.056409 2.24666 17.19009 4.14518 -0.145769 -0.040122 0.189722 4.17291 17.24160 9.51961 0.177967 -0.133231 -0.058722 1.02238 16.86666 6.24921 0.241312 0.099274 -0.173714 3.33282 19.95769 7.17012 0.000901 -0.035370 -0.065058 4.38149 17.56666 5.24897 -0.463206 -0.864638 -0.000044 ----------------------------------------------------------------------------------- total drift: 0.046528 0.027257 0.068867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.0753055200 eV energy without entropy= -445.0298546657 energy(sigma->0) = -445.06015524 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.704 0.923 0.166 1.792 6 0.709 0.929 0.153 1.792 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.148 1.771 11 0.602 0.878 0.435 1.915 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.723 0.919 0.060 1.702 16 0.713 0.923 0.152 1.788 17 0.704 0.914 0.183 1.801 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.914 0.055 1.695 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.704 0.912 0.163 1.779 27 0.711 0.918 0.151 1.779 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.727 0.935 0.059 1.721 31 0.706 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.713 0.922 0.153 1.787 37 0.706 0.913 0.167 1.786 38 0.725 0.920 0.056 1.700 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.625 0.947 0.481 2.052 43 1.238 2.949 0.005 4.193 44 1.247 2.937 0.009 4.193 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 2.968 0.008 4.209 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.244 2.945 0.010 4.199 52 1.247 2.936 0.009 4.191 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 1.238 2.969 0.005 4.212 57 1.247 2.932 0.009 4.188 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 0.136 0.006 0.000 0.142 63 0.139 0.006 0.000 0.145 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.140 74 1.023 2.035 0.007 3.066 75 1.475 3.747 0.006 5.227 76 1.475 3.747 0.006 5.227 77 1.475 3.744 0.006 5.225 78 1.471 3.749 0.004 5.224 79 1.471 3.744 0.007 5.222 80 1.493 3.625 0.002 5.120 -------------------------------------------------- tot 61.80 110.26 4.98 177.04 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 799.517 User time (sec): 797.833 System time (sec): 1.684 Elapsed time (sec): 799.552 Maximum memory used (kb): 1575996. Average memory used (kb): N/A Minor page faults: 162828 Major page faults: 0 Voluntary context switches: 8413