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 2024.09.14 23:16:37 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 0.99 0.32 0.72 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE H 15Jun2001 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 Cl 06Sep2000 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 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 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 = 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 Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.015 0.466 0.075- 3 2.33 22 2.40 18 2.44 12 2.45 2 0.993 0.548 0.440- 43 1.66 23 2.36 4 2.36 11 2.38 3 0.263 0.465 0.196- 10 2.32 1 2.33 4 2.36 20 2.38 4 0.241 0.546 0.314- 44 1.69 21 2.35 3 2.36 2 2.36 5 0.000 0.237 0.432- 50 1.75 16 2.26 6 2.30 25 2.31 6 0.250 0.237 0.317- 51 1.68 8 2.29 5 2.30 24 2.31 7 0.000 0.310 0.063- 18 2.33 27 2.36 8 2.37 8 0.250 0.310 0.187- 6 2.29 10 2.31 26 2.36 7 2.37 9 0.000 0.387 0.437- 16 2.33 10 2.35 29 2.36 11 2.38 10 0.250 0.387 0.313- 8 2.31 3 2.32 9 2.35 28 2.36 11 0.002 0.468 0.560- 32 2.36 2 2.38 9 2.38 13 2.41 12 0.005 0.550 0.955- 45 1.68 14 2.33 33 2.38 1 2.45 13 0.247 0.470 0.695- 30 2.40 19 2.41 11 2.41 14 2.45 14 0.245 0.552 0.826- 41 1.64 12 2.33 31 2.34 13 2.45 15 0.250 0.237 0.817- 52 1.69 17 2.29 34 2.31 16 0.000 0.310 0.563- 5 2.26 9 2.33 36 2.36 17 2.37 17 0.250 0.310 0.687- 15 2.29 19 2.31 16 2.37 18 0.000 0.387 0.937- 7 2.33 19 2.35 38 2.36 1 2.44 19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.41 20 0.509 0.467 0.063- 48 2.14 22 2.38 3 2.38 37 2.38 31 2.41 21 0.495 0.549 0.432- 42 1.65 4 2.35 23 2.35 30 2.45 22 0.754 0.465 0.194- 29 2.32 23 2.34 20 2.38 1 2.40 23 0.748 0.545 0.312- 46 1.70 22 2.34 21 2.35 2 2.36 24 0.500 0.237 0.432- 53 1.65 25 2.30 6 2.31 25 0.750 0.237 0.317- 54 1.71 27 2.29 24 2.30 5 2.31 26 0.500 0.310 0.063- 34 2.26 37 2.33 8 2.36 27 2.37 27 0.750 0.310 0.187- 25 2.29 29 2.31 7 2.36 26 2.37 28 0.500 0.387 0.437- 29 2.35 10 2.36 30 2.40 29 0.750 0.387 0.313- 27 2.31 22 2.32 28 2.35 9 2.36 30 0.494 0.468 0.562- 32 2.37 28 2.40 13 2.40 21 2.45 31 0.482 0.553 0.958- 47 1.67 14 2.34 33 2.39 20 2.41 32 0.749 0.467 0.681- 11 2.36 30 2.37 33 2.43 38 2.45 33 0.743 0.534 0.848- 48 1.74 12 2.38 31 2.39 32 2.43 34 0.500 0.237 0.932- 55 1.71 26 2.26 35 2.30 15 2.31 35 0.750 0.237 0.817- 56 1.65 36 2.29 34 2.30 36 0.750 0.310 0.687- 35 2.29 38 2.31 16 2.36 37 0.500 0.387 0.937- 26 2.33 38 2.35 19 2.36 20 2.38 38 0.750 0.387 0.813- 36 2.31 37 2.35 18 2.36 32 2.45 39 0.258 0.675 0.741- 49 1.60 41 1.63 59 2.02 57 2.03 40 0.481 0.675 0.508- 49 1.61 42 1.63 58 2.02 60 2.05 41 0.248 0.609 0.748- 39 1.63 14 1.64 42 0.503 0.609 0.506- 40 1.63 21 1.65 43 0.992 0.601 0.537- 61 0.98 2 1.66 44 0.248 0.600 0.217- 62 1.01 4 1.69 45 0.004 0.605 0.050- 63 1.01 12 1.68 46 0.756 0.600 0.217- 64 1.01 23 1.70 47 0.497 0.606 0.057- 65 1.02 31 1.67 48 0.718 0.476 0.936- 66 1.00 33 1.74 20 2.14 49 0.321 0.683 0.602- 39 1.60 40 1.61 50 0.002 0.180 0.529- 67 0.98 5 1.75 51 0.256 0.177 0.240- 68 0.99 6 1.68 52 0.241 0.179 0.732- 69 0.99 15 1.69 53 0.517 0.195 0.549- 70 0.99 24 1.65 54 0.737 0.181 0.221- 71 0.97 25 1.71 55 0.488 0.182 0.026- 72 0.99 34 1.71 56 0.806 0.176 0.765- 73 0.98 35 1.65 57 0.431 0.705 0.865- 39 2.03 58 0.421 0.707 0.342- 40 2.02 59 0.025 0.710 0.777- 39 2.02 60 0.718 0.703 0.561- 40 2.05 61 0.902 0.630 0.531- 43 0.98 62 0.149 0.605 0.159- 44 1.01 63 0.904 0.607 0.110- 45 1.01 64 0.654 0.606 0.162- 46 1.01 65 0.398 0.609 0.119- 47 1.02 66 0.824 0.453 0.943- 48 1.00 67 0.021 0.145 0.487- 50 0.98 68 0.322 0.176 0.162- 51 0.99 69 0.147 0.178 0.670- 52 0.99 70 0.421 0.188 0.608- 53 0.99 71 0.762 0.146 0.254- 54 0.97 72 0.588 0.177 0.082- 55 0.99 73 0.853 0.174 0.680- 56 0.98 74 0.490 0.775 0.595- 75 1.58 75 0.293 0.789 0.617- 74 1.58 LATTYP: Found a triclinic cell. ALAT = 26.6357100509 B/A-ratio = 0.4070097534 C/A-ratio = 0.2917079614 COS(alpha) = 0.0041544356 COS(beta) = 0.0065838583 COS(gamma) = 0.3976393388 Lattice vectors: A1 = ( 0.1753657400, 24.3293544700, 10.8403324600) A2 = ( 0.0450382100, -0.1109498400, 10.8403324600) A3 = ( 7.7698486800, 0.0000000000, 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 triclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 2 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 triclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 2 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a triclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 2 trial point group operations. The constrained 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 : 2058.5517 direct lattice vectors reciprocal lattice vectors 7.769848680 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744 0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772 0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093 length of vectors 7.769848680 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093 position of ions in fractional coordinates (direct lattice) 0.015136410 0.465704470 0.074962300 0.992854930 0.548342670 0.439755040 0.262973190 0.465147190 0.195650310 0.241401610 0.546370990 0.313828320 0.000032320 0.237221160 0.432447970 0.250032320 0.237221160 0.317462570 0.000032320 0.310138520 0.063065110 0.250032320 0.310138520 0.186845430 0.000032320 0.386642650 0.436677560 0.250032320 0.386642650 0.313232980 0.001643600 0.467643300 0.559945840 0.005439670 0.549965220 0.954940670 0.246708050 0.469742430 0.695483770 0.245451870 0.552017070 0.825810150 0.250032320 0.237221160 0.817462570 0.000032320 0.310138520 0.563065110 0.250032320 0.310138520 0.686845430 0.000032320 0.386642650 0.936677560 0.250032320 0.386642650 0.813232980 0.508555670 0.466984140 0.063157470 0.494823770 0.549339380 0.431946130 0.754103640 0.464828590 0.194045550 0.748060480 0.545422280 0.312032670 0.500032320 0.237221160 0.432447970 0.750032320 0.237221160 0.317462570 0.500032320 0.310138520 0.063065110 0.750032320 0.310138520 0.186845430 0.500032320 0.386642650 0.436677560 0.750032320 0.386642650 0.313232980 0.494101560 0.468120570 0.561977570 0.481900930 0.553099410 0.958331800 0.749361850 0.467253560 0.681460630 0.743180120 0.534354520 0.848076510 0.500032320 0.237221160 0.932447970 0.750032320 0.237221160 0.817462570 0.750032320 0.310138520 0.686845430 0.500032320 0.386642650 0.936677560 0.750032320 0.386642650 0.813232980 0.258047200 0.675385190 0.741451500 0.480670030 0.675282970 0.507612260 0.248104750 0.609066490 0.748245550 0.502833070 0.608725360 0.505864320 0.992119490 0.601461290 0.536790650 0.247707270 0.600121630 0.217403700 0.004293070 0.604887700 0.049843040 0.756242190 0.600088950 0.217036460 0.496753070 0.606007910 0.056957570 0.717584820 0.476080100 0.936319130 0.320920510 0.683232250 0.601786610 0.002186110 0.180284130 0.528564770 0.255742540 0.177240250 0.240330560 0.240529250 0.179089660 0.732287560 0.516582930 0.195171480 0.549439260 0.737265680 0.181450330 0.220891950 0.488188690 0.181554220 0.025733490 0.805959980 0.175981960 0.764748620 0.430786090 0.705313920 0.864557520 0.421245640 0.706878810 0.341765650 0.024948670 0.709618760 0.776660740 0.718491110 0.702720840 0.561122420 0.902021730 0.629737580 0.531477460 0.148731700 0.605102210 0.158528270 0.903925850 0.607251660 0.109577110 0.653630550 0.605628960 0.161785320 0.398014550 0.608692580 0.118549270 0.824408420 0.453307370 0.943035700 0.021482660 0.145268660 0.486635450 0.322477810 0.175868470 0.162324550 0.147347390 0.177958590 0.670451590 0.421079000 0.188023210 0.607725530 0.762344320 0.145500700 0.254351920 0.587509850 0.177448570 0.081686110 0.852845180 0.173977400 0.680358500 0.490112390 0.775418770 0.594813960 0.293409890 0.789420540 0.617317140 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.042900878 -0.000228768 -0.000180581 0.333333333 -0.000000000 0.000000000 0.000000000 0.040916021 0.000418772 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046124047 0.000000000 0.000000000 0.500000000 Length of vectors 0.042901868 0.040918164 0.046124047 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 0.333333 0.000000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.042901 -0.000229 -0.000181 2.000000 0.000000 0.000000 0.046124 1.000000 0.042901 -0.000229 0.045943 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 195 number of dos NEDOS = 301 number of ions NIONS = 75 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 259200 max r-space proj IRMAX = 1437 max aug-charges IRDMAX= 4409 dimension x,y,z NGX = 40 NGY = 120 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 240 NGZF= 108 support grid NGXF= 80 NGYF= 240 NGZF= 108 ions per type = 40 16 4 13 2 NGX,Y,Z is equivalent to a cutoff of 8.56, 8.16, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.12, 16.32, 16.56 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. 12.67 39.86 17.68*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 613.6 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= -0.138E-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 35.45 1.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 1.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.99 0.32 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 311.0000 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 = 0.13E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 27.45 185.22 Fermi-wavevector in a.u.,A,eV,Ry = 0.871915 1.647681 10.343646 0.760237 Thomas-Fermi vector in A = 1.991091 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 39 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 : 2058.55 direct lattice vectors reciprocal lattice vectors 7.769848680 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744 0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772 0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093 length of vectors 7.769848680 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.04290088 -0.00022877 -0.00018058 0.333 0.00000000 0.00000000 0.04612405 0.167 0.04290088 -0.00022877 0.04594347 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.50000000 0.167 0.33333333 0.00000000 0.50000000 0.333 position of ions in fractional coordinates (direct lattice) 0.01513641 0.46570447 0.07496230 0.99285493 0.54834267 0.43975504 0.26297319 0.46514719 0.19565031 0.24140161 0.54637099 0.31382832 0.00003232 0.23722116 0.43244797 0.25003232 0.23722116 0.31746257 0.00003232 0.31013852 0.06306511 0.25003232 0.31013852 0.18684543 0.00003232 0.38664265 0.43667756 0.25003232 0.38664265 0.31323298 0.00164360 0.46764330 0.55994584 0.00543967 0.54996522 0.95494067 0.24670805 0.46974243 0.69548377 0.24545187 0.55201707 0.82581015 0.25003232 0.23722116 0.81746257 0.00003232 0.31013852 0.56306511 0.25003232 0.31013852 0.68684543 0.00003232 0.38664265 0.93667756 0.25003232 0.38664265 0.81323298 0.50855567 0.46698414 0.06315747 0.49482377 0.54933938 0.43194613 0.75410364 0.46482859 0.19404555 0.74806048 0.54542228 0.31203267 0.50003232 0.23722116 0.43244797 0.75003232 0.23722116 0.31746257 0.50003232 0.31013852 0.06306511 0.75003232 0.31013852 0.18684543 0.50003232 0.38664265 0.43667756 0.75003232 0.38664265 0.31323298 0.49410156 0.46812057 0.56197757 0.48190093 0.55309941 0.95833180 0.74936185 0.46725356 0.68146063 0.74318012 0.53435452 0.84807651 0.50003232 0.23722116 0.93244797 0.75003232 0.23722116 0.81746257 0.75003232 0.31013852 0.68684543 0.50003232 0.38664265 0.93667756 0.75003232 0.38664265 0.81323298 0.25804720 0.67538519 0.74145150 0.48067003 0.67528297 0.50761226 0.24810475 0.60906649 0.74824555 0.50283307 0.60872536 0.50586432 0.99211949 0.60146129 0.53679065 0.24770727 0.60012163 0.21740370 0.00429307 0.60488770 0.04984304 0.75624219 0.60008895 0.21703646 0.49675307 0.60600791 0.05695757 0.71758482 0.47608010 0.93631913 0.32092051 0.68323225 0.60178661 0.00218611 0.18028413 0.52856477 0.25574254 0.17724025 0.24033056 0.24052925 0.17908966 0.73228756 0.51658293 0.19517148 0.54943926 0.73726568 0.18145033 0.22089195 0.48818869 0.18155422 0.02573349 0.80595998 0.17598196 0.76474862 0.43078609 0.70531392 0.86455752 0.42124564 0.70687881 0.34176565 0.02494867 0.70961876 0.77666074 0.71849111 0.70272084 0.56112242 0.90202173 0.62973758 0.53147746 0.14873170 0.60510221 0.15852827 0.90392585 0.60725166 0.10957711 0.65363055 0.60562896 0.16178532 0.39801455 0.60869258 0.11854927 0.82440842 0.45330737 0.94303570 0.02148266 0.14526866 0.48663545 0.32247781 0.17586847 0.16232455 0.14734739 0.17795859 0.67045159 0.42107900 0.18802321 0.60772553 0.76234432 0.14550070 0.25435192 0.58750985 0.17744857 0.08168611 0.85284518 0.17397740 0.68035850 0.49011239 0.77541877 0.59481396 0.29340989 0.78942054 0.61731714 position of ions in cartesian coordinates (Angst): 0.18167790 11.37364191 0.81261625 7.80560249 13.35287097 4.76709083 2.11269512 11.34663150 2.12091441 1.96099543 13.31865406 3.40200332 0.05064425 5.74977731 4.68787977 1.98792769 5.76253492 3.44139980 0.04351105 7.57288274 0.68364676 1.99154806 7.55914934 2.02546658 0.07030848 9.40121472 4.73372993 2.00721093 9.41491088 3.39554964 0.09893628 11.36721866 6.06999907 0.15694984 13.33536682 10.35187434 2.00942793 11.40348412 7.53927529 2.01625992 13.39984167 8.95205657 2.01044679 5.70706000 8.86156603 0.06603015 7.51740782 6.10381299 2.01406717 7.50367442 7.44563281 0.09282758 9.34573980 10.15389616 2.02973003 9.35943596 8.81571587 4.01510599 11.40622718 0.68464797 3.93575394 13.37809726 4.68243965 5.92859060 11.33902287 2.10351827 5.89745366 13.29566653 3.38253788 3.93556859 5.74977731 4.68787977 5.87285203 5.76253492 3.44139980 3.92843539 7.57288274 0.68364676 5.87647240 7.55914934 2.02546658 3.95523282 9.40121472 4.73372993 5.89213527 9.41491088 3.39554964 3.92541382 11.37865786 6.09202369 3.85954293 13.41159113 10.38863532 5.91401595 11.34421125 7.38725979 5.88223403 12.96569313 9.19343132 3.95808770 5.69430239 10.10804600 5.89537113 5.70706000 8.86156603 5.89899151 7.50367442 7.44563281 3.97775192 9.34573980 10.15389616 5.91465437 9.35943596 8.81571587 2.12640263 16.42435564 8.03758076 3.84560331 16.44780178 5.50268566 2.04081414 14.80275264 8.11123052 4.00905376 14.82130747 5.48373741 7.81118136 14.64034012 5.81898911 2.01265185 14.64303435 2.35672839 0.11443487 14.77810938 0.54031512 5.96387043 14.64227639 2.35274738 3.94124097 14.80469830 0.61743899 5.67974195 11.53165806 10.15001066 2.60965116 16.63163598 6.52356692 0.06428734 4.34755482 5.72981783 2.02100418 4.30514101 2.60526317 1.92519711 4.29575860 7.93824061 4.06395317 4.70909017 5.95610424 5.76203932 4.41019336 2.39454218 3.81797275 4.43438526 0.27895959 6.31956529 4.21620392 8.29012929 3.47800268 17.14216432 9.37209095 3.38053316 17.23841438 3.70485327 0.32130966 17.25712805 8.41926063 5.69942302 17.11245473 6.08275358 7.11458128 15.33201075 5.76139236 1.24162411 14.77129346 1.71849915 7.10744384 14.82925780 1.18785230 5.16482711 14.78380603 1.75380666 3.17718147 14.86347886 1.28511350 6.50707974 10.97434041 10.22282051 0.20776671 3.49641813 5.27529006 2.53583510 4.28026904 1.75965209 1.19825577 4.27497560 7.26791813 3.32359558 4.52791742 6.58794679 5.95371831 3.52786108 2.75725937 4.59166806 4.32783399 0.88550459 6.67979417 4.17657493 7.37531233 3.93594688 18.88547619 6.44798108 2.41043653 19.22518699 6.69192303 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 37411 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 37364 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 37418 k-point 4 : 0.3333 0.0000 0.5000 plane waves: 37372 maximum and minimum number of plane-waves per node : 37418 37364 maximum number of plane-waves: 37418 maximum index in each direction: IXMAX= 12 IYMAX= 39 IZMAX= 17 IXMIN= -13 IYMIN= -39 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 54 to avoid them WARNING: aliasing errors must be expected set NGY to 160 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 287438. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7028. kBytes fftplans : 24923. kBytes grid : 67261. kBytes one-center: 230. kBytes wavefun : 157996. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 79 NGZ = 35 (NGX = 80 NGY =240 NGZ =108) gives a total of 69125 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 311.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1363 Maximum index for augmentation-charges 1482 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.139 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1614 total energy-change (2. order) : 0.1942862E+04 (-0.1084730E+05) number of electron 311.0000000 magnetization augmentation part 311.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -30554.83385305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 258.36564560 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = -0.03038222 eigenvalues EBANDS = -398.44188195 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1942.86244546 eV energy without entropy = 1942.89282768 energy(sigma->0) = 1942.87257287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.2051478E+04 (-0.1968864E+04) number of electron 311.0000000 magnetization augmentation part 311.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -30554.83385305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 258.36564560 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = -0.01618850 eigenvalues EBANDS = -2449.93397277 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -108.61545163 eV energy without entropy = -108.59926314 energy(sigma->0) = -108.61005547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1842 total energy-change (2. order) :-0.3062894E+03 (-0.3029088E+03) number of electron 311.0000000 magnetization augmentation part 311.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -30554.83385305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 258.36564560 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = -0.01951252 eigenvalues EBANDS = -2756.22000323 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90480612 eV energy without entropy = -414.88529360 energy(sigma->0) = -414.89830194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1301597E+02 (-0.1252930E+02) number of electron 311.0000000 magnetization augmentation part 311.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -30554.83385305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 258.36564560 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = 0.01839498 eigenvalues EBANDS = -2769.27387623 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.92077162 eV energy without entropy = -427.93916660 energy(sigma->0) = -427.92690328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.7088318E+00 (-0.7060577E+00) number of electron 311.0000022 magnetization augmentation part 3.0354162 magnetization Broyden mixing: rms(total) = 0.43180E+01 rms(broyden)= 0.43149E+01 rms(prec ) = 0.45356E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -30554.83385305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 258.36564560 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = 0.01050789 eigenvalues EBANDS = -2769.97482094 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.62960342 eV energy without entropy = -428.64011131 energy(sigma->0) = -428.63310605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2076 total energy-change (2. order) : 0.1399999E+02 (-0.2752609E+02) number of electron 311.0000027 magnetization augmentation part -1.3384924 magnetization Broyden mixing: rms(total) = 0.45186E+01 rms(broyden)= 0.45157E+01 rms(prec ) = 0.51423E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4826 0.4826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -30945.56617560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 285.15753145 PAW double counting = 18196.13216250 -17540.58251536 entropy T*S EENTRO = -0.01244070 eigenvalues EBANDS = -2383.38205703 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62961195 eV energy without entropy = -414.61717125 energy(sigma->0) = -414.62546505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1887 total energy-change (2. order) : 0.1089026E+02 (-0.2224971E+02) number of electron 311.0000014 magnetization augmentation part 0.6745675 magnetization Broyden mixing: rms(total) = 0.22650E+01 rms(broyden)= 0.22608E+01 rms(prec ) = 0.24162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7406 1.1550 0.3262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -30947.20253265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 283.09520240 PAW double counting = 21027.92985134 -20370.62474083 entropy T*S EENTRO = -0.03170329 eigenvalues EBANDS = -2370.52931244 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.73935270 eV energy without entropy = -403.70764940 energy(sigma->0) = -403.72878493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) : 0.2952070E+01 (-0.3542063E+01) number of electron 311.0000015 magnetization augmentation part 0.7836748 magnetization Broyden mixing: rms(total) = 0.14883E+01 rms(broyden)= 0.14881E+01 rms(prec ) = 0.16585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 0.3655 0.8890 1.8127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31007.39313823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 287.24936182 PAW double counting = 26477.68131404 -25821.68485063 entropy T*S EENTRO = 0.03077613 eigenvalues EBANDS = -2310.29462828 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.78728236 eV energy without entropy = -400.81805849 energy(sigma->0) = -400.79754107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1923 total energy-change (2. order) :-0.6646726E-01 (-0.1584867E+01) number of electron 311.0000016 magnetization augmentation part 0.0489175 magnetization Broyden mixing: rms(total) = 0.11396E+01 rms(broyden)= 0.11169E+01 rms(prec ) = 0.11650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8806 1.8822 0.9220 0.3591 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31054.41047921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 292.55670360 PAW double counting = 31300.99105609 -30646.38211792 entropy T*S EENTRO = -0.00817977 eigenvalues EBANDS = -2267.22461518 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.85374962 eV energy without entropy = -400.84556985 energy(sigma->0) = -400.85102303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1788 total energy-change (2. order) : 0.5712300E+00 (-0.3449274E+00) number of electron 311.0000018 magnetization augmentation part 0.0079552 magnetization Broyden mixing: rms(total) = 0.10052E+01 rms(broyden)= 0.10045E+01 rms(prec ) = 0.10513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 1.7603 0.3699 0.8507 0.8270 0.8270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31061.49577097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.02555101 PAW double counting = 31794.11641234 -31139.32914789 entropy T*S EENTRO = -0.00976685 eigenvalues EBANDS = -2260.21368003 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.28251960 eV energy without entropy = -400.27275276 energy(sigma->0) = -400.27926399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) : 0.1078044E+01 (-0.1206322E+00) number of electron 311.0000016 magnetization augmentation part 0.0592147 magnetization Broyden mixing: rms(total) = 0.67868E+00 rms(broyden)= 0.67853E+00 rms(prec ) = 0.71782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 2.0625 2.0625 1.0528 0.3727 0.7971 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31059.62383896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 292.73829666 PAW double counting = 31273.69384375 -30618.26358497 entropy T*S EENTRO = -0.01167564 eigenvalues EBANDS = -2261.36139929 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.20447566 eV energy without entropy = -399.19280002 energy(sigma->0) = -399.20058378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1842 total energy-change (2. order) :-0.8209191E+00 (-0.1699015E+01) number of electron 311.0000016 magnetization augmentation part 0.8176620 magnetization Broyden mixing: rms(total) = 0.14751E+01 rms(broyden)= 0.14570E+01 rms(prec ) = 0.16062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9909 2.2724 1.1185 1.1185 0.8073 0.8073 0.3829 0.4296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31063.48166454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 292.66793261 PAW double counting = 30859.74041271 -30203.40621833 entropy T*S EENTRO = 0.02035841 eigenvalues EBANDS = -2259.19009837 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.02539472 eV energy without entropy = -400.04575313 energy(sigma->0) = -400.03218086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1914 total energy-change (2. order) : 0.1284218E+01 (-0.1495387E+00) number of electron 311.0000017 magnetization augmentation part 0.0954735 magnetization Broyden mixing: rms(total) = 0.39560E+00 rms(broyden)= 0.34709E+00 rms(prec ) = 0.38696E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 2.2912 1.3571 0.9971 0.7684 0.7684 0.5353 0.3749 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31071.09117690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.65232285 PAW double counting = 31662.73694801 -31006.92384467 entropy T*S EENTRO = -0.01054940 eigenvalues EBANDS = -2250.72875919 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.74117650 eV energy without entropy = -398.73062711 energy(sigma->0) = -398.73766004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1779 total energy-change (2. order) :-0.7234704E-01 (-0.4288893E-01) number of electron 311.0000016 magnetization augmentation part 0.0844641 magnetization Broyden mixing: rms(total) = 0.32407E+00 rms(broyden)= 0.32224E+00 rms(prec ) = 0.36397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 2.2057 1.6521 0.7647 0.7647 0.8463 0.8463 0.5240 0.3928 0.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31071.97978039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.57519817 PAW double counting = 31657.61224949 -31001.77983288 entropy T*S EENTRO = -0.01054430 eigenvalues EBANDS = -2249.85469642 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.81352354 eV energy without entropy = -398.80297925 energy(sigma->0) = -398.81000878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1932 total energy-change (2. order) : 0.1375763E+00 (-0.2501058E-02) number of electron 311.0000016 magnetization augmentation part 0.0936527 magnetization Broyden mixing: rms(total) = 0.29007E+00 rms(broyden)= 0.28996E+00 rms(prec ) = 0.33194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 2.2822 1.8404 1.8404 0.9004 0.9004 0.7665 0.7665 0.5566 0.3589 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31074.58229368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.52345156 PAW double counting = 31589.27814025 -30933.37868887 entropy T*S EENTRO = -0.00199983 eigenvalues EBANDS = -2247.13843948 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.67594727 eV energy without entropy = -398.67394743 energy(sigma->0) = -398.67528066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2094 total energy-change (2. order) : 0.8323531E-01 (-0.4213237E-01) number of electron 311.0000017 magnetization augmentation part 0.4261375 magnetization Broyden mixing: rms(total) = 0.43367E+00 rms(broyden)= 0.42101E+00 rms(prec ) = 0.47153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 2.5074 1.9446 1.9446 0.9451 0.9451 0.6598 0.6598 0.5784 0.5784 0.3705 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31081.83271125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.52615656 PAW double counting = 31601.81603973 -30945.88455293 entropy T*S EENTRO = -0.08662926 eigenvalues EBANDS = -2239.75489761 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.59271196 eV energy without entropy = -398.50608271 energy(sigma->0) = -398.56383554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1806 total energy-change (2. order) : 0.2865858E-01 (-0.2899929E-01) number of electron 311.0000017 magnetization augmentation part 0.2152998 magnetization Broyden mixing: rms(total) = 0.93549E-01 rms(broyden)= 0.76584E-01 rms(prec ) = 0.87445E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 2.5462 1.8765 1.8765 0.9823 0.9823 0.6916 0.6916 0.5458 0.5458 0.5196 0.3714 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31085.51275053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.67343954 PAW double counting = 31688.60359473 -31032.72662171 entropy T*S EENTRO = -0.04717838 eigenvalues EBANDS = -2236.17841981 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.56405338 eV energy without entropy = -398.51687500 energy(sigma->0) = -398.54832725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1725 total energy-change (2. order) :-0.2186067E-01 (-0.7576411E-03) number of electron 311.0000017 magnetization augmentation part 0.2357621 magnetization Broyden mixing: rms(total) = 0.35551E-01 rms(broyden)= 0.35487E-01 rms(prec ) = 0.39082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 2.6423 1.7404 1.7404 1.2097 1.2097 0.7067 0.7067 0.8129 0.7433 0.7433 0.5123 0.3721 0.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31087.03969366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.71212517 PAW double counting = 31719.56564753 -31063.70785185 entropy T*S EENTRO = -0.05695999 eigenvalues EBANDS = -2234.68306402 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.58591405 eV energy without entropy = -398.52895406 energy(sigma->0) = -398.56692738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1869 total energy-change (2. order) :-0.1606463E-02 (-0.3149164E-03) number of electron 311.0000017 magnetization augmentation part 0.2557542 magnetization Broyden mixing: rms(total) = 0.40026E-01 rms(broyden)= 0.39221E-01 rms(prec ) = 0.43396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0939 2.9156 1.8727 1.8727 1.8021 1.0709 1.0709 0.8737 0.7133 0.7133 0.5953 0.5953 0.5287 0.3718 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31090.30050203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.78213597 PAW double counting = 31766.13621949 -31110.29937256 entropy T*S EENTRO = -0.06492952 eigenvalues EBANDS = -2231.46495465 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.58752051 eV energy without entropy = -398.52259099 energy(sigma->0) = -398.56587734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1806 total energy-change (2. order) :-0.2283595E-02 (-0.2796091E-03) number of electron 311.0000017 magnetization augmentation part 0.2461677 magnetization Broyden mixing: rms(total) = 0.14716E-01 rms(broyden)= 0.14684E-01 rms(prec ) = 0.17037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 2.6878 2.1017 2.1017 1.7009 1.0893 1.0893 0.9079 0.9079 0.6952 0.6952 0.6809 0.6809 0.5246 0.3719 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31093.32100955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.83585297 PAW double counting = 31794.84678221 -31139.03255448 entropy T*S EENTRO = -0.06259856 eigenvalues EBANDS = -2228.48015948 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.58980411 eV energy without entropy = -398.52720555 energy(sigma->0) = -398.56893792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1887 total energy-change (2. order) :-0.9595818E-03 (-0.9541779E-04) number of electron 311.0000017 magnetization augmentation part 0.2373778 magnetization Broyden mixing: rms(total) = 0.10025E-01 rms(broyden)= 0.95183E-02 rms(prec ) = 0.10838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 2.8250 2.3416 2.0735 2.0735 1.0502 1.0502 0.9015 0.9015 0.8337 0.6919 0.6919 0.6308 0.6308 0.5256 0.3718 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31094.28450538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.84443250 PAW double counting = 31788.06471077 -31132.25479993 entropy T*S EENTRO = -0.05969705 eigenvalues EBANDS = -2227.52478739 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.59076369 eV energy without entropy = -398.53106664 energy(sigma->0) = -398.57086467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1178017E-02 (-0.2513518E-04) number of electron 311.0000017 magnetization augmentation part 0.2488256 magnetization Broyden mixing: rms(total) = 0.18578E-01 rms(broyden)= 0.18299E-01 rms(prec ) = 0.20875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 3.0869 2.5659 2.1627 2.1627 1.0992 1.0992 0.8719 0.8719 0.8864 0.8864 0.6961 0.6961 0.6633 0.6633 0.5245 0.3718 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31095.25362234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.84509149 PAW double counting = 31780.50124073 -31124.68940378 entropy T*S EENTRO = -0.06345016 eigenvalues EBANDS = -2226.55568044 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.59194170 eV energy without entropy = -398.52849155 energy(sigma->0) = -398.57079165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1833 total energy-change (2. order) :-0.6986759E-03 (-0.1306528E-04) number of electron 311.0000017 magnetization augmentation part 0.2390032 magnetization Broyden mixing: rms(total) = 0.55924E-02 rms(broyden)= 0.48075E-02 rms(prec ) = 0.57986E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 3.5660 2.5870 2.0002 2.0002 1.4436 1.0957 1.0957 0.9725 0.9725 0.9121 0.7032 0.7032 0.7622 0.6425 0.6425 0.5243 0.3719 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31096.18265910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.85357533 PAW double counting = 31780.06438716 -31124.25518867 entropy T*S EENTRO = -0.06004547 eigenvalues EBANDS = -2225.63659242 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.59264038 eV energy without entropy = -398.53259491 energy(sigma->0) = -398.57262522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1788 total energy-change (2. order) :-0.1124754E-02 (-0.1481958E-04) number of electron 311.0000017 magnetization augmentation part 0.2453279 magnetization Broyden mixing: rms(total) = 0.98062E-02 rms(broyden)= 0.96638E-02 rms(prec ) = 0.11015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2396 4.1833 2.7400 2.1298 1.9534 1.9534 1.0226 1.0226 1.1073 0.9728 0.9728 0.7065 0.7065 0.7861 0.7861 0.6477 0.6477 0.5240 0.3719 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675454 Ewald energy TEWEN = 17677.35663938 -Hartree energ DENC = -31097.23450448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.86175357 PAW double counting = 31782.61501426 -31126.80927446 entropy T*S EENTRO = -0.06222665 eigenvalues EBANDS = -2224.58841016 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.59376513 eV energy without entropy = -398.53153849 energy(sigma->0) = -398.57302292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) ---------------------------------------