vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 22:44:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37 3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38 4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37 6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.319 0.656 0.522- 76 1.58 43 1.60 78 1.60 74 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.35 33 2.35 14 2.37 20 2.38 16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37 17 0.106 0.542 0.828- 48 1.66 36 2.34 16 2.35 20 2.41 18 0.851 0.464 0.564- 20 2.37 40 2.37 2 2.37 5 2.37 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.693- 38 2.37 18 2.37 15 2.38 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.35 38 2.38 27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37 28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.603 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.353 0.536 0.953- 47 1.69 17 2.34 28 2.34 37 2.35 37 0.599 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.349 0.464 0.564- 40 2.36 20 2.37 23 2.37 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.600 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.77 43 0.349 0.593 0.516- 11 1.60 26 1.68 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.69 48 0.141 0.601 0.764- 63 0.97 17 1.66 49 0.335 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.592 0.533- 66 0.97 5 1.68 52 0.614 0.591 0.214- 67 1.01 27 1.69 53 0.835 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.592 0.596 0.743- 42 1.60 37 1.68 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.046 0.619 0.724- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.934 0.622 0.516- 51 0.97 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.430 0.756 0.657- 79 0.95 74 0.478 0.686 0.616- 80 1.48 11 1.76 42 1.77 75 0.795 0.679 0.717- 42 1.59 76 0.319 0.682 0.389- 11 1.58 77 0.531 0.684 0.864- 42 1.59 78 0.128 0.669 0.574- 11 1.60 79 0.427 0.793 0.668- 73 0.95 80 0.610 0.698 0.520- 74 1.48 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) 0.849268280 0.307768560 0.063354360 0.849726680 0.385158060 0.444342890 0.099280460 0.307576090 0.192589660 0.099189320 0.383616630 0.318532840 0.856521980 0.539975150 0.437021960 0.102185570 0.537198160 0.307145530 0.850788230 0.459157080 0.064454190 0.845413530 0.229803180 0.442050270 0.099314900 0.458525860 0.191996620 0.095280890 0.229126340 0.314119730 0.319217460 0.655812360 0.521774870 0.849603960 0.308012150 0.565360270 0.850083930 0.384232150 0.938192290 0.099637330 0.309185240 0.693736790 0.100082800 0.387517960 0.812548730 0.851729050 0.538224210 0.947764860 0.106443950 0.541846480 0.827616380 0.851036570 0.463503560 0.563752590 0.845468090 0.229089460 0.942448540 0.099776930 0.466372650 0.693005360 0.095677580 0.230220910 0.815004680 0.349185440 0.307629970 0.063355570 0.349318720 0.385515090 0.443843300 0.599133710 0.307921980 0.192727530 0.600055130 0.384055180 0.318772040 0.354122090 0.538082710 0.430350730 0.608478750 0.538393060 0.308931140 0.352010120 0.458019780 0.069026580 0.345249970 0.229847900 0.441880910 0.603434520 0.459207980 0.193034710 0.595352290 0.229374830 0.314196370 0.348902140 0.308219380 0.564685060 0.349603460 0.384175140 0.939053460 0.598910620 0.308412660 0.692988250 0.599451520 0.386218220 0.813045250 0.353359260 0.536113220 0.953265070 0.599225900 0.539219600 0.824398160 0.349149790 0.463503050 0.564385320 0.345543280 0.229028420 0.942595670 0.600186140 0.464246510 0.691272690 0.595364840 0.229767840 0.814869690 0.600270080 0.658782610 0.738579640 0.349279490 0.593388130 0.516106700 0.110521590 0.590100060 0.212105340 0.334728900 0.178322390 0.540674850 0.084407960 0.177282500 0.216183220 0.365177840 0.589159130 0.047418090 0.141078140 0.600772800 0.764307980 0.334527480 0.177353220 0.040928180 0.084753710 0.179330810 0.714437440 0.858244050 0.591748750 0.533430770 0.613663240 0.591141680 0.213697910 0.834520670 0.178303240 0.540920110 0.584733570 0.177601570 0.216051930 0.860224700 0.590564170 0.044273150 0.592381880 0.595731280 0.742753960 0.834623300 0.177382700 0.040731550 0.584698930 0.178727190 0.714729960 0.011770170 0.593264100 0.150760450 0.933519400 0.175284290 0.601326040 0.183183690 0.173906880 0.155834190 0.263914070 0.593857730 0.105756520 0.045862550 0.619322130 0.723623090 0.933412850 0.174014580 0.101083660 0.184024630 0.175835490 0.654371040 0.934095460 0.621697020 0.516048520 0.513505020 0.593800890 0.152896240 0.433747840 0.174997140 0.600932040 0.683524220 0.174246320 0.155696590 0.761233520 0.594186670 0.105320000 0.433341780 0.174081940 0.101286330 0.683827600 0.175475560 0.654463320 0.429779330 0.755585910 0.657035070 0.477636360 0.686277200 0.615697600 0.794608530 0.679050370 0.717091030 0.319193610 0.681675530 0.388735590 0.530791250 0.683756590 0.863590280 0.128248600 0.668955190 0.574031980 0.427132270 0.792691880 0.668073950 0.610089250 0.697903870 0.519776110 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) 0.84926828 0.30776856 0.06335436 0.84972668 0.38515806 0.44434289 0.09928046 0.30757609 0.19258966 0.09918932 0.38361663 0.31853284 0.85652198 0.53997515 0.43702196 0.10218557 0.53719816 0.30714553 0.85078823 0.45915708 0.06445419 0.84541353 0.22980318 0.44205027 0.09931490 0.45852586 0.19199662 0.09528089 0.22912634 0.31411973 0.31921746 0.65581236 0.52177487 0.84960396 0.30801215 0.56536027 0.85008393 0.38423215 0.93819229 0.09963733 0.30918524 0.69373679 0.10008280 0.38751796 0.81254873 0.85172905 0.53822421 0.94776486 0.10644395 0.54184648 0.82761638 0.85103657 0.46350356 0.56375259 0.84546809 0.22908946 0.94244854 0.09977693 0.46637265 0.69300536 0.09567758 0.23022091 0.81500468 0.34918544 0.30762997 0.06335557 0.34931872 0.38551509 0.44384330 0.59913371 0.30792198 0.19272753 0.60005513 0.38405518 0.31877204 0.35412209 0.53808271 0.43035073 0.60847875 0.53839306 0.30893114 0.35201012 0.45801978 0.06902658 0.34524997 0.22984790 0.44188091 0.60343452 0.45920798 0.19303471 0.59535229 0.22937483 0.31419637 0.34890214 0.30821938 0.56468506 0.34960346 0.38417514 0.93905346 0.59891062 0.30841266 0.69298825 0.59945152 0.38621822 0.81304525 0.35335926 0.53611322 0.95326507 0.59922590 0.53921960 0.82439816 0.34914979 0.46350305 0.56438532 0.34554328 0.22902842 0.94259567 0.60018614 0.46424651 0.69127269 0.59536484 0.22976784 0.81486969 0.60027008 0.65878261 0.73857964 0.34927949 0.59338813 0.51610670 0.11052159 0.59010006 0.21210534 0.33472890 0.17832239 0.54067485 0.08440796 0.17728250 0.21618322 0.36517784 0.58915913 0.04741809 0.14107814 0.60077280 0.76430798 0.33452748 0.17735322 0.04092818 0.08475371 0.17933081 0.71443744 0.85824405 0.59174875 0.53343077 0.61366324 0.59114168 0.21369791 0.83452067 0.17830324 0.54092011 0.58473357 0.17760157 0.21605193 0.86022470 0.59056417 0.04427315 0.59238188 0.59573128 0.74275396 0.83462330 0.17738270 0.04073155 0.58469893 0.17872719 0.71472996 0.01177017 0.59326410 0.15076045 0.93351940 0.17528429 0.60132604 0.18318369 0.17390688 0.15583419 0.26391407 0.59385773 0.10575652 0.04586255 0.61932213 0.72362309 0.93341285 0.17401458 0.10108366 0.18402463 0.17583549 0.65437104 0.93409546 0.62169702 0.51604852 0.51350502 0.59380089 0.15289624 0.43374784 0.17499714 0.60093204 0.68352422 0.17424632 0.15569659 0.76123352 0.59418667 0.10532000 0.43334178 0.17408194 0.10128633 0.68382760 0.17547556 0.65446332 0.42977933 0.75558591 0.65703507 0.47763636 0.68627720 0.61569760 0.79460853 0.67905037 0.71709103 0.31919361 0.68167553 0.38873559 0.53079125 0.68375659 0.86359028 0.12824860 0.66895519 0.57403198 0.42713227 0.79269188 0.66807395 0.61008925 0.69790387 0.51977611 position of ions in cartesian coordinates (Angst): 6.50802776 7.79460810 0.68658767 6.51154052 9.75459006 4.81545943 0.76079609 7.78973357 2.08714422 0.76009768 9.71555149 3.45202321 6.56361358 13.67551864 4.73612061 0.78305824 13.60518804 3.32861597 6.51967529 11.62870404 0.69850682 6.47848842 5.82004130 4.79061371 0.76106001 11.61271764 2.08071729 0.73014699 5.80289951 3.40419719 2.44619532 16.60923499 5.65460993 6.51060011 7.80077731 6.12695624 6.51427816 9.73114028 10.16743378 0.76353082 7.83048723 7.51820596 0.76694450 9.81435736 8.80580185 6.52688488 13.63117399 10.27117421 0.81569063 13.72291232 8.96909389 6.52157834 11.73878386 6.10953339 6.47890652 5.80196548 10.21355986 0.76460059 11.81144701 7.51027927 0.73318686 5.83062081 8.83241762 2.67584295 7.79109815 0.68660078 2.67686428 9.76363227 4.81004524 4.59122153 7.79849365 2.08863835 4.59828247 9.72665830 3.45461548 2.71367299 13.62759033 4.66382275 4.66283351 13.63545032 3.34796709 2.69748875 11.59990055 0.74805899 2.64568505 5.82117388 4.78877831 4.62417907 11.62999314 2.09196734 4.56224413 5.80919282 3.40502775 2.67367199 7.80602566 6.11963881 2.67904627 9.72969643 10.17676650 4.58951197 7.81092071 7.51009384 4.59365694 9.78143988 8.81118277 2.70782735 13.57771063 10.33078141 4.59192799 13.65638343 8.93421720 2.67556976 11.73877094 6.11639045 2.64793271 5.80041957 10.21515435 4.59928641 11.75759996 7.49150187 4.56234031 5.81914627 8.83095470 4.59992965 16.68446014 8.00417959 2.67656366 15.02826646 5.59318250 0.84693800 14.94499214 2.29864072 2.56506103 4.51622851 5.85943392 0.64682664 4.48989205 2.34283376 2.79839431 14.92116196 0.51388217 1.08109589 15.21529209 8.28300430 2.56351753 4.49168312 0.44354933 0.64947616 4.54176796 7.74254429 6.57680998 14.98674719 5.78092795 4.70256277 14.97137242 2.31589981 6.39501535 4.51574352 5.86209187 4.48087182 4.49797288 2.34141094 6.59198790 14.95674628 0.47979964 4.53948158 15.08760954 8.04941778 6.39580181 4.49242974 0.44141840 4.48060637 4.52648056 7.74571441 0.09019599 15.02512525 1.63383019 7.15365251 4.43928499 6.51672664 1.40375493 4.40440042 1.68881563 2.02239991 15.04015964 1.14611090 0.35144931 15.68507613 7.84209157 7.15283601 4.40712806 1.09546991 1.41019914 4.45324479 7.09158910 7.15806692 15.74522307 5.59255198 3.93504032 15.03872010 1.65697631 3.32385307 4.43201257 6.51245676 5.23791445 4.41299715 1.68732443 5.83340859 15.04849044 1.14138022 3.32074139 4.40883403 1.09766629 5.24023928 4.44412913 7.09258916 3.29344198 19.13611987 7.12045988 3.66017519 17.38079362 6.67247497 6.08916463 17.19776548 7.77130194 2.44601255 17.26425081 4.21282866 4.06750643 17.31695615 9.35895240 0.98278185 16.94209293 6.22093382 3.27315730 20.07587309 7.24009110 4.67517493 17.67525299 5.63294885 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2352 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102631E+04 (-0.1160591E+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 = 23478.80110721 -Hartree energ DENC = -37652.26653118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47514808 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02452247 eigenvalues EBANDS = -534.44143617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.63111837 eV energy without entropy = 2102.65564083 energy(sigma->0) = 2102.63929252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2239893E+04 (-0.2151034E+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 = 23478.80110721 -Hartree energ DENC = -37652.26653118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47514808 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00605043 eigenvalues EBANDS = -2774.36492440 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.26179696 eV energy without entropy = -137.26784740 energy(sigma->0) = -137.26381377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3252683E+03 (-0.3220683E+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 = 23478.80110721 -Hartree energ DENC = -37652.26653118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47514808 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00329265 eigenvalues EBANDS = -3099.63047308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.53010343 eV energy without entropy = -462.53339608 energy(sigma->0) = -462.53120098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1242606E+02 (-0.1236656E+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 = 23478.80110721 -Hartree energ DENC = -37652.26653118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47514808 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00347685 eigenvalues EBANDS = -3112.05672225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.95616840 eV energy without entropy = -474.95964525 energy(sigma->0) = -474.95732735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4457656E+00 (-0.4453623E+00) number of electron 326.0000073 magnetization augmentation part 11.8276563 magnetization Broyden mixing: rms(total) = 0.42223E+01 rms(broyden)= 0.42181E+01 rms(prec ) = 0.43761E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -37652.26653118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47514808 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00348518 eigenvalues EBANDS = -3112.50249617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.40193398 eV energy without entropy = -475.40541916 energy(sigma->0) = -475.40309571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2933276E+02 (-0.1258141E+02) number of electron 326.0000076 magnetization augmentation part 9.4977633 magnetization Broyden mixing: rms(total) = 0.24875E+01 rms(broyden)= 0.24866E+01 rms(prec ) = 0.25141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 1.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38045.72760821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.36417695 PAW double counting = 19923.44338500 -19254.00609471 entropy T*S EENTRO = 0.00391407 eigenvalues EBANDS = -2708.82992657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06917206 eV energy without entropy = -446.07308612 energy(sigma->0) = -446.07047675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1642372E+00 (-0.1594816E+01) number of electron 326.0000078 magnetization augmentation part 8.9338190 magnetization Broyden mixing: rms(total) = 0.10508E+01 rms(broyden)= 0.10506E+01 rms(prec ) = 0.10758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 1.1977 1.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38115.18239880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.27949799 PAW double counting = 28331.02190551 -27661.67476517 entropy T*S EENTRO = 0.00332983 eigenvalues EBANDS = -2645.36396006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.23340929 eV energy without entropy = -446.23673912 energy(sigma->0) = -446.23451923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.5029749E+00 (-0.1837505E+00) number of electron 326.0000077 magnetization augmentation part 9.1571662 magnetization Broyden mixing: rms(total) = 0.44927E+00 rms(broyden)= 0.44923E+00 rms(prec ) = 0.46267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 1.0405 1.0405 2.3451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38130.15340502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.19184302 PAW double counting = 31680.71738817 -31011.12398040 entropy T*S EENTRO = 0.00318717 eigenvalues EBANDS = -2632.04844872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73043436 eV energy without entropy = -445.73362153 energy(sigma->0) = -445.73149675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.5040116E-01 (-0.5220639E-01) number of electron 326.0000077 magnetization augmentation part 9.2152236 magnetization Broyden mixing: rms(total) = 0.84744E-01 rms(broyden)= 0.84707E-01 rms(prec ) = 0.89975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 2.5003 1.0934 1.0934 1.0584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38177.98422519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36932464 PAW double counting = 34747.72618148 -34078.35317675 entropy T*S EENTRO = 0.00321036 eigenvalues EBANDS = -2588.12432916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68003320 eV energy without entropy = -445.68324357 energy(sigma->0) = -445.68110332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.8648417E-02 (-0.1266264E-01) number of electron 326.0000077 magnetization augmentation part 9.1723163 magnetization Broyden mixing: rms(total) = 0.49836E-01 rms(broyden)= 0.49795E-01 rms(prec ) = 0.53415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 2.3959 1.7730 0.9942 1.0787 1.0787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38189.02363032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11645095 PAW double counting = 35127.05853559 -34457.64023022 entropy T*S EENTRO = 0.00320233 eigenvalues EBANDS = -2577.88599136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68868162 eV energy without entropy = -445.69188395 energy(sigma->0) = -445.68974906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.4396975E-02 (-0.2048590E-02) number of electron 326.0000077 magnetization augmentation part 9.1864845 magnetization Broyden mixing: rms(total) = 0.18465E-01 rms(broyden)= 0.18448E-01 rms(prec ) = 0.22011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 2.5402 1.9559 1.1227 0.9919 1.0490 1.0490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38188.19667333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98742060 PAW double counting = 34981.91238399 -34312.36928187 entropy T*S EENTRO = 0.00318803 eigenvalues EBANDS = -2578.71309742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69307860 eV energy without entropy = -445.69626663 energy(sigma->0) = -445.69414127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2321643E-02 (-0.5573944E-03) number of electron 326.0000077 magnetization augmentation part 9.1891353 magnetization Broyden mixing: rms(total) = 0.11139E-01 rms(broyden)= 0.11134E-01 rms(prec ) = 0.14212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 2.8112 2.4892 0.9595 1.1249 1.1249 1.0527 1.0527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38191.13604662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16194119 PAW double counting = 34988.37665981 -34318.83611401 entropy T*S EENTRO = 0.00318705 eigenvalues EBANDS = -2575.94800907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69540024 eV energy without entropy = -445.69858729 energy(sigma->0) = -445.69646259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2556031E-02 (-0.3451961E-03) number of electron 326.0000077 magnetization augmentation part 9.1826325 magnetization Broyden mixing: rms(total) = 0.70192E-02 rms(broyden)= 0.70123E-02 rms(prec ) = 0.90935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 2.6880 2.3062 1.0596 1.0596 1.1074 1.1074 0.9982 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.31162921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26459794 PAW double counting = 34965.99798459 -34296.45171632 entropy T*S EENTRO = 0.00318261 eigenvalues EBANDS = -2573.88335729 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69795627 eV energy without entropy = -445.70113888 energy(sigma->0) = -445.69901714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.6671888E-03 (-0.5541977E-04) number of electron 326.0000077 magnetization augmentation part 9.1856325 magnetization Broyden mixing: rms(total) = 0.48555E-02 rms(broyden)= 0.48532E-02 rms(prec ) = 0.71650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.7709 2.2893 1.4651 1.1083 1.1083 1.0204 1.0204 0.9726 0.7504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.12605232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25405882 PAW double counting = 34962.75950382 -34293.21497741 entropy T*S EENTRO = 0.00318288 eigenvalues EBANDS = -2574.05732067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69862346 eV energy without entropy = -445.70180634 energy(sigma->0) = -445.69968442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1763237E-02 (-0.4438782E-04) number of electron 326.0000077 magnetization augmentation part 9.1856701 magnetization Broyden mixing: rms(total) = 0.30369E-02 rms(broyden)= 0.30344E-02 rms(prec ) = 0.48993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 3.3345 2.3964 2.2428 1.0075 1.0075 1.0713 1.0713 1.1153 0.8704 0.7799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.64831487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27874795 PAW double counting = 34953.36047117 -34283.82550464 entropy T*S EENTRO = 0.00318264 eigenvalues EBANDS = -2573.55195036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70038670 eV energy without entropy = -445.70356934 energy(sigma->0) = -445.70144758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2394114E-02 (-0.3790391E-04) number of electron 326.0000077 magnetization augmentation part 9.1862578 magnetization Broyden mixing: rms(total) = 0.29527E-02 rms(broyden)= 0.29516E-02 rms(prec ) = 0.36540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 3.9244 2.5925 2.3582 0.9952 0.9952 1.0535 1.0535 1.0793 1.0793 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.98713051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29063018 PAW double counting = 34943.55709106 -34274.02526667 entropy T*S EENTRO = 0.00318152 eigenvalues EBANDS = -2573.22426781 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70278081 eV energy without entropy = -445.70596233 energy(sigma->0) = -445.70384132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1098107E-02 (-0.2743948E-04) number of electron 326.0000077 magnetization augmentation part 9.1876431 magnetization Broyden mixing: rms(total) = 0.19617E-02 rms(broyden)= 0.19600E-02 rms(prec ) = 0.23484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 4.1440 2.5832 2.4260 1.0909 1.0909 1.1028 1.1028 1.0447 1.0447 1.0092 0.7897 0.7897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.89390754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28758516 PAW double counting = 34946.47274790 -34276.93923040 entropy T*S EENTRO = 0.00318127 eigenvalues EBANDS = -2573.31723672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70387892 eV energy without entropy = -445.70706019 energy(sigma->0) = -445.70493934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4689090E-03 (-0.1324413E-04) number of electron 326.0000077 magnetization augmentation part 9.1875662 magnetization Broyden mixing: rms(total) = 0.19559E-02 rms(broyden)= 0.19541E-02 rms(prec ) = 0.21847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5955 4.9270 2.7096 2.2818 1.8202 1.0140 1.0140 1.0061 1.0061 1.1691 1.0193 1.0193 0.8774 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.76145507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28720019 PAW double counting = 34955.34462435 -34285.81015786 entropy T*S EENTRO = 0.00318131 eigenvalues EBANDS = -2573.45072216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70434783 eV energy without entropy = -445.70752913 energy(sigma->0) = -445.70540826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.2899819E-03 (-0.3916221E-05) number of electron 326.0000077 magnetization augmentation part 9.1871222 magnetization Broyden mixing: rms(total) = 0.14233E-02 rms(broyden)= 0.14230E-02 rms(prec ) = 0.15661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6977 6.2497 3.0062 2.3701 2.3701 1.0490 1.0490 0.9956 0.9956 0.9540 0.9540 0.9712 0.9712 0.9164 0.9164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.64653631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28660388 PAW double counting = 34959.61537725 -34290.08103537 entropy T*S EENTRO = 0.00318151 eigenvalues EBANDS = -2573.56521020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70463781 eV energy without entropy = -445.70781932 energy(sigma->0) = -445.70569831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.1382479E-03 (-0.3894689E-05) number of electron 326.0000077 magnetization augmentation part 9.1870403 magnetization Broyden mixing: rms(total) = 0.67137E-03 rms(broyden)= 0.67057E-03 rms(prec ) = 0.75355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6816 6.5459 3.1087 2.4724 2.2061 1.0547 1.0547 1.0016 1.0016 1.0965 1.0965 0.9494 0.9494 0.9688 0.9688 0.7490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.48231195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28346042 PAW double counting = 34961.47352275 -34291.93845511 entropy T*S EENTRO = 0.00318171 eigenvalues EBANDS = -2573.72715529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70477606 eV energy without entropy = -445.70795776 energy(sigma->0) = -445.70583662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.4503170E-04 (-0.9879090E-06) number of electron 326.0000077 magnetization augmentation part 9.1869344 magnetization Broyden mixing: rms(total) = 0.39154E-03 rms(broyden)= 0.39121E-03 rms(prec ) = 0.46581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6700 6.8111 3.0984 2.3827 2.3827 1.0714 1.0714 1.2605 1.2605 1.0029 1.0029 0.9381 0.9381 0.9211 0.9211 0.8284 0.8284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.40664418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28278576 PAW double counting = 34960.14090720 -34290.60597021 entropy T*S EENTRO = 0.00318172 eigenvalues EBANDS = -2573.80206280 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70482109 eV energy without entropy = -445.70800281 energy(sigma->0) = -445.70588166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3440820E-04 (-0.3593673E-06) number of electron 326.0000077 magnetization augmentation part 9.1869535 magnetization Broyden mixing: rms(total) = 0.30116E-03 rms(broyden)= 0.30108E-03 rms(prec ) = 0.36216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6987 7.2016 3.1680 2.3958 2.3958 1.7738 1.0124 1.0124 1.0253 1.0253 1.0880 1.0880 1.1087 1.1087 0.8946 0.8946 0.8527 0.8315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.33715998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28222790 PAW double counting = 34958.63375970 -34289.09844397 entropy T*S EENTRO = 0.00318170 eigenvalues EBANDS = -2573.87140225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70485550 eV energy without entropy = -445.70803719 energy(sigma->0) = -445.70591606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.3487734E-04 (-0.2252814E-06) number of electron 326.0000077 magnetization augmentation part 9.1869322 magnetization Broyden mixing: rms(total) = 0.23335E-03 rms(broyden)= 0.23329E-03 rms(prec ) = 0.27021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7499 7.5268 3.6000 2.6623 2.3161 2.3161 1.0626 1.0626 1.2192 1.2192 0.9912 0.9912 0.9399 0.9399 1.0276 0.9753 0.9753 0.8365 0.8365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.25776617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28240665 PAW double counting = 34957.45430559 -34287.91934421 entropy T*S EENTRO = 0.00318166 eigenvalues EBANDS = -2573.95065531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70489037 eV energy without entropy = -445.70807204 energy(sigma->0) = -445.70595093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2100784E-04 (-0.2807526E-06) number of electron 326.0000077 magnetization augmentation part 9.1869065 magnetization Broyden mixing: rms(total) = 0.18214E-03 rms(broyden)= 0.18201E-03 rms(prec ) = 0.19933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 7.6060 3.7521 2.7570 2.3131 2.3131 1.0480 1.0480 1.2013 1.2013 0.9406 0.9406 0.9813 0.9813 0.9699 0.9699 0.9505 0.8460 0.7777 0.7777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.18396756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28208006 PAW double counting = 34957.18882097 -34287.65416412 entropy T*S EENTRO = 0.00318163 eigenvalues EBANDS = -2574.02384378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70491138 eV energy without entropy = -445.70809301 energy(sigma->0) = -445.70597192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6070619E-05 (-0.1355284E-06) number of electron 326.0000077 magnetization augmentation part 9.1869065 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.80110721 -Hartree energ DENC = -38193.15890917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28193141 PAW double counting = 34957.26362110 -34287.72879348 entropy T*S EENTRO = 0.00318162 eigenvalues EBANDS = -2574.04893035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70491745 eV energy without entropy = -445.70809907 energy(sigma->0) = -445.70597799 -------------------------------------------------------------------------------------------------------- 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 -89.2792 2 -89.3147 3 -89.2734 4 -89.2979 5 -89.6147 6 -89.5657 7 -89.1974 8 -89.6335 9 -89.1911 10 -89.6259 11 -91.4892 12 -89.2381 13 -89.2887 14 -89.2572 15 -89.3440 16 -89.5716 17 -89.5555 18 -89.3179 19 -89.6286 20 -89.3308 21 -89.6377 22 -89.2710 23 -89.3434 24 -89.2786 25 -89.2958 26 -89.7939 27 -89.5670 28 -89.1573 29 -89.6363 30 -89.1891 31 -89.6287 32 -89.2504 33 -89.2939 34 -89.2529 35 -89.3430 36 -89.4998 37 -89.8232 38 -89.3536 39 -89.6219 40 -89.3746 41 -89.6365 42 -91.3346 43 -76.9654 44 -76.4755 45 -76.4481 46 -76.4485 47 -76.4340 48 -76.4058 49 -76.4481 50 -76.4521 51 -76.4722 52 -76.4372 53 -76.4404 54 -76.4497 55 -76.4697 56 -76.9083 57 -76.4545 58 -76.4448 59 -39.6902 60 -39.7624 61 -39.7912 62 -39.6875 63 -40.4273 64 -39.7941 65 -39.7646 66 -40.5883 67 -39.5945 68 -39.7724 69 -39.7911 70 -39.6693 71 -39.7904 72 -39.7595 73 -39.6290 74 -71.1080 75 -81.4898 76 -81.4268 77 -81.3511 78 -81.9470 79 -79.2279 80 -81.9179 E-fermi : -0.0403 XC(G=0): -5.5272 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.3287 2.00000 2 -26.1459 2.00000 3 -25.8262 2.00000 4 -25.5106 2.00000 5 -25.3635 2.00000 6 -23.6427 2.00000 7 -21.2514 2.00000 8 -21.1811 2.00000 9 -21.1378 2.00000 10 -21.0747 2.00000 11 -20.9469 2.00000 12 -20.7778 2.00000 13 -20.6896 2.00000 14 -20.6681 2.00000 15 -20.6594 2.00000 16 -20.6527 2.00000 17 -20.6499 2.00000 18 -20.6490 2.00000 19 -20.6448 2.00000 20 -20.2135 2.00000 21 -20.1529 2.00000 22 -20.1083 2.00000 23 -16.6021 2.00000 24 -11.8663 2.00000 25 -11.2564 2.00000 26 -11.0988 2.00000 27 -10.8004 2.00000 28 -10.7649 2.00000 29 -10.6137 2.00000 30 -10.3648 2.00000 31 -10.3051 2.00000 32 -10.1978 2.00000 33 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2.00000 86 -5.8900 2.00000 87 -5.8505 2.00000 88 -5.7558 2.00000 89 -5.6896 2.00000 90 -5.6148 2.00000 91 -5.4410 2.00000 92 -5.3482 2.00000 93 -5.3137 2.00000 94 -5.2059 2.00000 95 -5.1892 2.00000 96 -5.1334 2.00000 97 -5.0806 2.00000 98 -5.0404 2.00000 99 -4.9328 2.00000 100 -4.8139 2.00000 101 -4.7780 2.00000 102 -4.7125 2.00000 103 -4.5977 2.00000 104 -4.5346 2.00000 105 -4.4846 2.00000 106 -4.4710 2.00000 107 -4.4577 2.00000 108 -4.3696 2.00000 109 -4.3020 2.00000 110 -4.2469 2.00000 111 -4.2097 2.00000 112 -4.1810 2.00000 113 -4.1504 2.00000 114 -4.1401 2.00000 115 -4.1379 2.00000 116 -4.0594 2.00000 117 -4.0315 2.00000 118 -4.0039 2.00000 119 -3.9531 2.00000 120 -3.8721 2.00000 121 -3.8500 2.00000 122 -3.7104 2.00000 123 -3.6619 2.00000 124 -3.5910 2.00000 125 -3.5718 2.00000 126 -3.3753 2.00000 127 -3.3440 2.00000 128 -3.3257 2.00000 129 -3.3019 2.00000 130 -3.2345 2.00000 131 -3.2287 2.00000 132 -3.1932 2.00000 133 -3.1116 2.00000 134 -3.0761 2.00000 135 -3.0224 2.00000 136 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-.163E+02 -.197E-03 -.993E-03 0.352E-03 0.372E+02 -.819E+03 -.528E+02 -.382E+02 0.871E+03 0.595E+02 0.990E+00 -.522E+02 -.653E+01 0.119E-03 -.719E-03 -.934E-04 -.230E+03 -.826E+03 0.310E+03 0.258E+03 0.838E+03 -.338E+03 -.283E+02 -.117E+02 0.279E+02 0.494E-04 -.124E-02 0.175E-03 ----------------------------------------------------------------------------------------------- -.629E+02 0.419E+02 0.235E+02 0.171E-12 -.296E-11 -.568E-13 0.630E+02 -.418E+02 -.234E+02 0.693E-03 -.563E-02 -.274E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50803 7.79461 0.68659 -0.002446 0.008107 0.028840 6.51154 9.75459 4.81546 0.001466 -0.013792 -0.018664 0.76080 7.78973 2.08714 -0.004559 -0.003683 -0.018723 0.76010 9.71555 3.45202 -0.013287 -0.003399 0.014017 6.56361 13.67552 4.73612 -0.009386 -0.022606 -0.027388 0.78306 13.60519 3.32862 0.035227 -0.012420 0.001398 6.51968 11.62870 0.69851 -0.007493 -0.000087 0.000496 6.47849 5.82004 4.79061 0.001374 -0.005978 -0.003020 0.76106 11.61272 2.08072 0.009447 -0.009583 -0.057490 0.73015 5.80290 3.40420 -0.002000 0.001690 0.000336 2.44620 16.60923 5.65461 -0.016842 -0.007252 -0.063253 6.51060 7.80078 6.12696 0.000983 -0.011665 0.023396 6.51428 9.73114 10.16743 -0.004316 -0.018522 -0.037292 0.76353 7.83049 7.51821 -0.002180 -0.022697 -0.035901 0.76694 9.81436 8.80580 0.001509 -0.049892 0.059229 6.52688 13.63117 10.27117 0.033660 0.008929 0.019939 0.81569 13.72291 8.96909 -0.006913 -0.191912 0.026105 6.52158 11.73878 6.10953 -0.007303 0.011901 0.049945 6.47891 5.80197 10.21356 0.003672 0.010080 0.002289 0.76460 11.81145 7.51028 -0.003250 -0.028145 -0.013938 0.73319 5.83062 8.83242 0.001487 -0.004738 0.009160 2.67584 7.79110 0.68660 0.007633 0.001153 0.030968 2.67686 9.76363 4.81005 0.008993 -0.013712 -0.052588 4.59122 7.79849 2.08864 0.007279 -0.004362 -0.022244 4.59828 9.72666 3.45462 0.019998 -0.017493 0.016528 2.71367 13.62759 4.66382 -0.026254 -0.090621 -0.047653 4.66283 13.63545 3.34797 -0.068220 0.022592 0.051857 2.69749 11.59990 0.74806 0.018172 -0.000306 0.012190 2.64569 5.82117 4.78878 0.002215 -0.015830 -0.011065 4.62418 11.62999 2.09197 -0.006120 0.013646 0.010003 4.56224 5.80919 3.40503 0.004247 0.006344 -0.001445 2.67367 7.80603 6.11964 0.003556 -0.027807 0.037618 2.67905 9.72970 10.17677 0.007941 -0.007578 -0.032740 4.58951 7.81092 7.51009 0.010360 -0.004120 -0.027178 4.59366 9.78144 8.81118 0.006951 -0.014509 0.050357 2.70783 13.57771 10.33078 0.013895 0.020008 0.003774 4.59193 13.65638 8.93422 0.019788 0.004327 0.013789 2.67557 11.73877 6.11639 0.005149 0.083491 0.025997 2.64793 5.80042 10.21515 0.003112 -0.004405 0.000119 4.59929 11.75760 7.49150 0.005517 0.013617 -0.029251 4.56234 5.81915 8.83095 0.003236 -0.007433 0.007939 4.59993 16.68446 8.00418 0.131570 0.146743 0.064792 2.67656 15.02827 5.59318 -0.030962 -0.059800 -0.038650 0.84694 14.94499 2.29864 0.011618 -0.019948 0.025466 2.56506 4.51623 5.85943 -0.010252 0.007790 0.001430 0.64683 4.48989 2.34283 -0.005434 0.010073 0.006529 2.79839 14.92116 0.51388 0.037830 -0.002096 0.008793 1.08110 15.21529 8.28300 -0.017379 0.027576 -0.074585 2.56352 4.49168 0.44355 -0.006727 0.000737 -0.006288 0.64948 4.54177 7.74254 -0.006425 0.012324 0.004000 6.57681 14.98675 5.78093 -0.032289 -0.060430 0.020711 4.70256 14.97137 2.31590 0.028822 -0.028461 0.016127 6.39502 4.51574 5.86209 -0.005582 0.002521 -0.004694 4.48087 4.49797 2.34141 -0.006626 0.011002 0.008146 6.59199 14.95675 0.47980 0.003894 0.026119 -0.011047 4.53948 15.08761 8.04942 -0.055933 -0.225964 0.080214 6.39580 4.49243 0.44142 -0.002109 0.012378 -0.010641 4.48061 4.52648 7.74571 -0.006004 0.007343 0.007236 0.09020 15.02513 1.63383 -0.030999 0.017286 0.008952 7.15365 4.43928 6.51673 0.008425 0.003526 0.003718 1.40375 4.40440 1.68882 0.008567 0.008514 -0.000606 2.02240 15.04016 1.14611 -0.010893 -0.015069 0.016806 0.35145 15.68508 7.84209 -0.098982 0.016126 0.008456 7.15284 4.40713 1.09547 0.006428 0.006018 0.002130 1.41020 4.45324 7.09159 0.007935 0.010621 -0.001276 7.15807 15.74522 5.59255 -0.063121 0.067642 -0.061122 3.93504 15.03872 1.65698 -0.001959 -0.006915 0.021991 3.32385 4.43201 6.51246 0.009069 0.011890 0.004223 5.23791 4.41300 1.68732 0.005497 0.005797 -0.000446 5.83341 15.04849 1.14138 -0.007884 -0.010223 0.006996 3.32074 4.40883 1.09767 0.006757 0.005114 0.001969 5.24024 4.44413 7.09259 0.009442 0.003263 -0.001910 3.29344 19.13612 7.12046 0.050189 -0.334288 -0.106856 3.66018 17.38079 6.67247 0.073890 0.162139 -0.284000 6.08916 17.19777 7.77130 0.069756 -0.046597 0.179798 2.44601 17.26425 4.21283 0.122863 0.094680 -0.056865 4.06751 17.31696 9.35895 -0.106967 0.013258 -0.055256 0.98278 16.94209 6.22093 -0.012077 0.112659 0.061197 3.27316 20.07587 7.24009 -0.067381 0.382706 0.083719 4.67517 17.67525 5.63295 -0.062864 0.032605 0.074390 ----------------------------------------------------------------------------------- total drift: 0.065207 0.037420 0.043032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7049174515 eV energy without entropy= -445.7080990741 energy(sigma->0) = -445.70597799 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.925 0.057 1.705 2 0.722 0.932 0.062 1.716 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.925 0.155 1.785 6 0.707 0.933 0.150 1.791 7 0.724 0.943 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.731 10 0.706 0.917 0.147 1.770 11 0.630 0.959 0.492 2.081 12 0.724 0.930 0.058 1.711 13 0.722 0.934 0.063 1.718 14 0.724 0.926 0.057 1.707 15 0.722 0.924 0.061 1.707 16 0.709 0.928 0.149 1.786 17 0.706 0.928 0.160 1.794 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.770 20 0.724 0.921 0.056 1.700 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.930 0.062 1.714 24 0.723 0.925 0.057 1.706 25 0.722 0.934 0.063 1.719 26 0.708 0.913 0.151 1.772 27 0.708 0.927 0.150 1.785 28 0.723 0.950 0.061 1.734 29 0.706 0.915 0.147 1.769 30 0.723 0.944 0.060 1.728 31 0.706 0.916 0.147 1.770 32 0.724 0.929 0.058 1.710 33 0.722 0.934 0.062 1.718 34 0.724 0.928 0.057 1.709 35 0.722 0.927 0.061 1.710 36 0.708 0.937 0.151 1.796 37 0.706 0.910 0.151 1.766 38 0.722 0.927 0.057 1.707 39 0.706 0.918 0.148 1.772 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.628 0.960 0.494 2.081 43 1.237 2.975 0.006 4.218 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.248 2.939 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.937 0.010 4.193 52 1.247 2.932 0.009 4.188 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.974 0.005 4.215 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.187 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.157 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.142 0.007 0.001 0.150 74 1.000 2.040 0.018 3.059 75 1.474 3.753 0.006 5.232 76 1.475 3.750 0.006 5.231 77 1.476 3.747 0.006 5.229 78 1.473 3.756 0.005 5.235 79 1.472 3.751 0.008 5.230 80 1.495 3.631 0.009 5.134 -------------------------------------------------- tot 61.81 110.52 5.01 177.34 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 710.466 User time (sec): 708.858 System time (sec): 1.608 Elapsed time (sec): 710.781 Maximum memory used (kb): 1573764. Average memory used (kb): N/A Minor page faults: 163403 Major page faults: 0 Voluntary context switches: 8945