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 15:09:41 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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.35 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.325 0.656 0.520- 76 1.57 43 1.59 78 1.61 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.308 0.694- 12 2.37 32 2.37 15 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.849 0.537 0.948- 55 1.69 17 2.34 37 2.36 7 2.37 17 0.100 0.542 0.824- 48 1.68 36 2.34 16 2.34 20 2.41 18 0.850 0.464 0.562- 20 2.37 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 18 2.37 38 2.37 15 2.39 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38 24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38 25 0.600 0.383 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.539 0.432- 43 1.67 27 2.35 6 2.35 38 2.38 27 0.607 0.539 0.310- 52 1.69 26 2.35 5 2.35 30 2.37 28 0.351 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.35 28 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 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 0.348 0.537 0.950- 47 1.69 17 2.34 37 2.35 28 2.35 37 0.596 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39 38 0.350 0.464 0.564- 40 2.37 20 2.37 23 2.38 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.608 0.659 0.739- 75 1.59 77 1.59 56 1.59 74 1.81 43 0.356 0.594 0.519- 11 1.59 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.135 0.601 0.761- 63 0.96 17 1.68 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.00 21 1.69 51 0.854 0.594 0.529- 66 0.97 5 1.68 52 0.614 0.591 0.212- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.591 0.597 0.743- 42 1.59 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.00 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.043 0.622 0.726- 48 0.96 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.00 66 0.944 0.621 0.522- 51 0.97 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.00 73 0.433 0.752 0.655- 79 0.94 74 0.481 0.688 0.615- 80 1.45 11 1.76 42 1.81 75 0.804 0.678 0.720- 42 1.59 76 0.342 0.678 0.385- 11 1.57 77 0.549 0.681 0.870- 42 1.59 78 0.129 0.669 0.563- 11 1.61 79 0.421 0.788 0.676- 73 0.94 80 0.582 0.719 0.528- 74 1.45 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) 0.848588900 0.307317840 0.063336830 0.849130660 0.385156420 0.444026980 0.098559800 0.307126720 0.192441290 0.098621860 0.383313980 0.318148200 0.855917920 0.540934100 0.435971990 0.103184890 0.537412400 0.307731770 0.848363500 0.458597670 0.066142240 0.845127440 0.229497780 0.441969630 0.099465400 0.458474480 0.191622690 0.094951510 0.228733790 0.314107320 0.325053390 0.656193280 0.520297090 0.849015000 0.307793180 0.565070060 0.849219750 0.383888970 0.938645430 0.098806760 0.308382090 0.693602360 0.099651860 0.386571740 0.813358130 0.849251380 0.537393050 0.948035880 0.099978180 0.541742180 0.824410690 0.850404980 0.464013860 0.562437760 0.845138380 0.228708920 0.942457080 0.099116410 0.465492560 0.691953370 0.095218400 0.229639630 0.815100620 0.348701930 0.307307850 0.063391060 0.349249080 0.384994080 0.443375290 0.598679300 0.307400640 0.192516820 0.599695930 0.383402140 0.318572810 0.354350570 0.539276570 0.432498870 0.606504370 0.538816760 0.309795130 0.351342060 0.458567970 0.067587770 0.345019970 0.229278290 0.441783490 0.600746400 0.459236620 0.194507860 0.595123740 0.228986410 0.314135760 0.348479330 0.307591600 0.564935010 0.349881100 0.384036320 0.939230100 0.598735890 0.308062340 0.692990920 0.599446610 0.386074780 0.812802650 0.347826190 0.536653400 0.950381830 0.596378620 0.539785850 0.824172090 0.349847560 0.463692890 0.563674670 0.345134440 0.228703130 0.942608680 0.600599830 0.464574460 0.691388130 0.595066210 0.229437180 0.815027290 0.607784340 0.659299010 0.739154360 0.355792990 0.593978700 0.518835260 0.111844830 0.589970570 0.211472660 0.334108840 0.177862790 0.540986750 0.083805110 0.176955280 0.215927570 0.363408160 0.589085330 0.046412810 0.135467840 0.601389270 0.760534960 0.333935460 0.177042510 0.041105290 0.084142160 0.178787350 0.714364230 0.854082180 0.594067380 0.529281090 0.613755990 0.590615790 0.211921520 0.833931930 0.178153110 0.541348750 0.584144710 0.177225640 0.215889830 0.861906640 0.589814750 0.044243230 0.591359740 0.596595670 0.742576650 0.834052490 0.177080870 0.041022910 0.583980940 0.178473760 0.714593250 0.012343920 0.593399100 0.150781210 0.933185130 0.174971430 0.601483750 0.182845290 0.173556380 0.155835750 0.262826820 0.593466720 0.105605340 0.043033430 0.622376210 0.725848640 0.933028030 0.173673850 0.101182750 0.183596120 0.175332150 0.654481830 0.943791470 0.620906940 0.522042050 0.513562570 0.593742200 0.151433940 0.433233210 0.174605560 0.601172170 0.683093030 0.173783430 0.155729770 0.762592400 0.593784200 0.104784170 0.432967640 0.173691680 0.101217460 0.683364580 0.175172250 0.654580540 0.432521480 0.752392570 0.655411840 0.481400530 0.687505570 0.614732680 0.804071490 0.677643310 0.719865420 0.342407490 0.677779990 0.384564590 0.548900600 0.681410950 0.870038350 0.129346950 0.669421820 0.563383960 0.420840170 0.788286120 0.676133050 0.582010420 0.718870200 0.528027260 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) 0.84858890 0.30731784 0.06333683 0.84913066 0.38515642 0.44402698 0.09855980 0.30712672 0.19244129 0.09862186 0.38331398 0.31814820 0.85591792 0.54093410 0.43597199 0.10318489 0.53741240 0.30773177 0.84836350 0.45859767 0.06614224 0.84512744 0.22949778 0.44196963 0.09946540 0.45847448 0.19162269 0.09495151 0.22873379 0.31410732 0.32505339 0.65619328 0.52029709 0.84901500 0.30779318 0.56507006 0.84921975 0.38388897 0.93864543 0.09880676 0.30838209 0.69360236 0.09965186 0.38657174 0.81335813 0.84925138 0.53739305 0.94803588 0.09997818 0.54174218 0.82441069 0.85040498 0.46401386 0.56243776 0.84513838 0.22870892 0.94245708 0.09911641 0.46549256 0.69195337 0.09521840 0.22963963 0.81510062 0.34870193 0.30730785 0.06339106 0.34924908 0.38499408 0.44337529 0.59867930 0.30740064 0.19251682 0.59969593 0.38340214 0.31857281 0.35435057 0.53927657 0.43249887 0.60650437 0.53881676 0.30979513 0.35134206 0.45856797 0.06758777 0.34501997 0.22927829 0.44178349 0.60074640 0.45923662 0.19450786 0.59512374 0.22898641 0.31413576 0.34847933 0.30759160 0.56493501 0.34988110 0.38403632 0.93923010 0.59873589 0.30806234 0.69299092 0.59944661 0.38607478 0.81280265 0.34782619 0.53665340 0.95038183 0.59637862 0.53978585 0.82417209 0.34984756 0.46369289 0.56367467 0.34513444 0.22870313 0.94260868 0.60059983 0.46457446 0.69138813 0.59506621 0.22943718 0.81502729 0.60778434 0.65929901 0.73915436 0.35579299 0.59397870 0.51883526 0.11184483 0.58997057 0.21147266 0.33410884 0.17786279 0.54098675 0.08380511 0.17695528 0.21592757 0.36340816 0.58908533 0.04641281 0.13546784 0.60138927 0.76053496 0.33393546 0.17704251 0.04110529 0.08414216 0.17878735 0.71436423 0.85408218 0.59406738 0.52928109 0.61375599 0.59061579 0.21192152 0.83393193 0.17815311 0.54134875 0.58414471 0.17722564 0.21588983 0.86190664 0.58981475 0.04424323 0.59135974 0.59659567 0.74257665 0.83405249 0.17708087 0.04102291 0.58398094 0.17847376 0.71459325 0.01234392 0.59339910 0.15078121 0.93318513 0.17497143 0.60148375 0.18284529 0.17355638 0.15583575 0.26282682 0.59346672 0.10560534 0.04303343 0.62237621 0.72584864 0.93302803 0.17367385 0.10118275 0.18359612 0.17533215 0.65448183 0.94379147 0.62090694 0.52204205 0.51356257 0.59374220 0.15143394 0.43323321 0.17460556 0.60117217 0.68309303 0.17378343 0.15572977 0.76259240 0.59378420 0.10478417 0.43296764 0.17369168 0.10121746 0.68336458 0.17517225 0.65458054 0.43252148 0.75239257 0.65541184 0.48140053 0.68750557 0.61473268 0.80407149 0.67764331 0.71986542 0.34240749 0.67777999 0.38456459 0.54890060 0.68141095 0.87003835 0.12934695 0.66942182 0.56338396 0.42084017 0.78828612 0.67613305 0.58201042 0.71887020 0.52802726 position of ions in cartesian coordinates (Angst): 6.50282160 7.78319308 0.68639769 6.50697316 9.75454852 4.81203583 0.75527360 7.77835274 2.08553629 0.75574918 9.70788652 3.44785476 6.55898461 13.69980520 4.72474181 0.79071613 13.61061392 3.33496920 6.50109434 11.61453631 0.71680065 6.47629609 5.81230668 4.78973979 0.76221331 11.61141638 2.07666491 0.72762292 5.79295771 3.40406269 2.49091663 16.61888225 5.63859484 6.50608685 7.79523164 6.12381116 6.50765587 9.72244883 10.17234457 0.75716608 7.81014649 7.51674911 0.76364217 9.79039320 8.81457353 6.50789825 13.61012386 10.27411132 0.76614279 13.72027080 8.93435299 6.51673840 11.75170782 6.09528424 6.47637992 5.79232785 10.21365241 0.75953896 11.78915767 7.49887858 0.72966812 5.81589920 8.83345735 2.67213776 7.78294007 0.68698540 2.67633062 9.75043707 4.80497330 4.58773934 7.78529009 2.08635483 4.59552988 9.71011928 3.45245637 2.71542385 13.65782627 4.68710270 4.64770364 13.64618103 3.35733037 2.69236934 11.61378412 0.73246624 2.64392253 5.80674783 4.78772254 4.60357974 11.63071849 2.10793225 4.56049273 5.79935562 3.40437091 2.67043195 7.79012638 6.12234759 2.68117386 9.72618065 10.17868079 4.58817300 7.80204844 7.51012278 4.59361932 9.77780709 8.80855365 2.66542688 13.59139134 10.29953499 4.57010900 13.67072439 8.93176722 2.68091684 11.74357887 6.10868895 2.64479973 5.79218121 10.21529534 4.60245656 11.76590569 7.49275293 4.56005187 5.81077191 8.83266265 4.65751218 16.69753859 8.01040798 2.72647726 15.04322335 5.62275261 0.85707812 14.94171265 2.29178420 2.56030945 4.50458859 5.86281407 0.64220694 4.48160481 2.34006322 2.78483307 14.91929288 0.50298769 1.03810360 15.23090493 8.24211510 2.55898082 4.48381402 0.44546872 0.64478979 4.52800418 7.74175090 6.54491715 15.04546928 5.73595679 4.70327353 14.95805362 2.29664861 6.39050377 4.51194129 5.86673715 4.47635933 4.48845200 2.33965422 6.60487677 14.93776632 0.47947539 4.53164882 15.10950126 8.04749623 6.39142764 4.48478553 0.44457594 4.47510434 4.52006214 7.74423284 0.09459269 15.02854429 1.63405518 7.15109097 4.43136143 6.51843578 1.40116174 4.39552359 1.68883254 2.01406820 15.03025684 1.14447253 0.32976948 15.76242437 7.86621043 7.14988710 4.39849866 1.09654377 1.40691543 4.44049710 7.09278976 7.23236841 15.72521334 5.65750543 3.93548133 15.03723371 1.64112898 3.31990941 4.42209533 6.51505911 5.23461020 4.40127390 1.68768401 5.84382182 15.03829741 1.13557329 3.31787432 4.39895023 1.09691993 5.23669111 4.43644744 7.09385950 3.31445535 19.05524471 7.10286852 3.68902040 17.41190357 6.66201788 6.16168024 17.16213000 7.80136872 2.62390284 17.16559158 4.16762645 4.20628019 17.25755000 9.42883181 0.99119861 16.95391090 6.10553845 3.22494031 19.96429193 7.32742966 4.46000405 18.20625046 5.72236870 -------------------------------------------------------------------------------------------------------- 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 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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 2363 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2103017E+04 (-0.1160560E+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 = 23161.54023605 -Hartree energ DENC = -37335.09176432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48898042 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01173725 eigenvalues EBANDS = -533.99585696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.01721083 eV energy without entropy = 2103.02894807 energy(sigma->0) = 2103.02112324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2242889E+04 (-0.2152800E+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 = 23161.54023605 -Hartree energ DENC = -37335.09176432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48898042 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00346893 eigenvalues EBANDS = -2776.90036873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.87209476 eV energy without entropy = -139.87556369 energy(sigma->0) = -139.87325107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3224704E+03 (-0.3192517E+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 = 23161.54023605 -Hartree energ DENC = -37335.09176432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48898042 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00322897 eigenvalues EBANDS = -3099.37054020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.34250619 eV energy without entropy = -462.34573516 energy(sigma->0) = -462.34358252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1251717E+02 (-0.1245679E+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 = 23161.54023605 -Hartree energ DENC = -37335.09176432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48898042 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00347412 eigenvalues EBANDS = -3111.88795266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.85967351 eV energy without entropy = -474.86314763 energy(sigma->0) = -474.86083155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4446619E+00 (-0.4442183E+00) number of electron 325.9999986 magnetization augmentation part 11.8551987 magnetization Broyden mixing: rms(total) = 0.42214E+01 rms(broyden)= 0.42174E+01 rms(prec ) = 0.43759E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37335.09176432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48898042 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00348387 eigenvalues EBANDS = -3112.33262432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.30433541 eV energy without entropy = -475.30781929 energy(sigma->0) = -475.30549670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2943630E+02 (-0.1258822E+02) number of electron 325.9999994 magnetization augmentation part 9.5228674 magnetization Broyden mixing: rms(total) = 0.24871E+01 rms(broyden)= 0.24862E+01 rms(prec ) = 0.25137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 1.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37729.50042553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37966099 PAW double counting = 19903.33421564 -19233.90663896 entropy T*S EENTRO = 0.00381880 eigenvalues EBANDS = -2707.60077458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86803338 eV energy without entropy = -445.87185218 energy(sigma->0) = -445.86930631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1572502E+00 (-0.1596863E+01) number of electron 325.9999996 magnetization augmentation part 8.9544840 magnetization Broyden mixing: rms(total) = 0.10498E+01 rms(broyden)= 0.10496E+01 rms(prec ) = 0.10748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 1.1948 1.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37798.93913655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.28239362 PAW double counting = 28282.81658132 -27613.47625934 entropy T*S EENTRO = 0.00327871 eigenvalues EBANDS = -2644.13425160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02528359 eV energy without entropy = -446.02856230 energy(sigma->0) = -446.02637650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.5015131E+00 (-0.1822997E+00) number of electron 325.9999995 magnetization augmentation part 9.1804947 magnetization Broyden mixing: rms(total) = 0.45100E+00 rms(broyden)= 0.45096E+00 rms(prec ) = 0.46446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 1.0396 1.0396 2.3483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37813.74050657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.16099574 PAW double counting = 31586.04230524 -30916.44498442 entropy T*S EENTRO = 0.00315569 eigenvalues EBANDS = -2630.96684645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52377050 eV energy without entropy = -445.52692619 energy(sigma->0) = -445.52482239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.5151651E-01 (-0.5209944E-01) number of electron 325.9999995 magnetization augmentation part 9.2369250 magnetization Broyden mixing: rms(total) = 0.84691E-01 rms(broyden)= 0.84663E-01 rms(prec ) = 0.89900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 2.5041 1.0954 1.0954 1.0579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37862.29023164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35363506 PAW double counting = 34666.17700814 -33996.81509460 entropy T*S EENTRO = 0.00317547 eigenvalues EBANDS = -2586.32285667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47225398 eV energy without entropy = -445.47542946 energy(sigma->0) = -445.47331247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8681692E-02 (-0.1307765E-01) number of electron 325.9999996 magnetization augmentation part 9.1945534 magnetization Broyden mixing: rms(total) = 0.51203E-01 rms(broyden)= 0.51162E-01 rms(prec ) = 0.54694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 2.3876 1.7201 1.0044 1.0821 1.0821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37873.55339918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09924157 PAW double counting = 35032.58226835 -34363.17605904 entropy T*S EENTRO = 0.00316811 eigenvalues EBANDS = -2575.85826574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48093567 eV energy without entropy = -445.48410378 energy(sigma->0) = -445.48199171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4017750E-02 (-0.2183270E-02) number of electron 325.9999995 magnetization augmentation part 9.2087901 magnetization Broyden mixing: rms(total) = 0.19027E-01 rms(broyden)= 0.19010E-01 rms(prec ) = 0.22487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 2.5527 1.9289 1.0835 1.0254 1.0490 1.0490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37872.72961638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95596121 PAW double counting = 34872.17520093 -34202.65111648 entropy T*S EENTRO = 0.00315608 eigenvalues EBANDS = -2576.66064902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48495342 eV energy without entropy = -445.48810950 energy(sigma->0) = -445.48600545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2456245E-02 (-0.5980111E-03) number of electron 325.9999995 magnetization augmentation part 9.2111464 magnetization Broyden mixing: rms(total) = 0.11465E-01 rms(broyden)= 0.11461E-01 rms(prec ) = 0.14427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 2.8253 2.4797 0.9555 1.1194 1.1194 1.0589 1.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37876.02471932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14078544 PAW double counting = 34882.28674679 -34212.76502466 entropy T*S EENTRO = 0.00315514 eigenvalues EBANDS = -2573.55046332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48740967 eV energy without entropy = -445.49056481 energy(sigma->0) = -445.48846138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2629908E-02 (-0.3651358E-03) number of electron 325.9999995 magnetization augmentation part 9.2047962 magnetization Broyden mixing: rms(total) = 0.71663E-02 rms(broyden)= 0.71591E-02 rms(prec ) = 0.91321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 2.6890 2.2909 1.0519 1.0519 1.1078 1.1078 1.0081 1.0081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37878.41391781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24047822 PAW double counting = 34857.00869592 -34187.47850526 entropy T*S EENTRO = 0.00315121 eigenvalues EBANDS = -2571.27205211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49003958 eV energy without entropy = -445.49319079 energy(sigma->0) = -445.49108998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.7025053E-03 (-0.6460105E-04) number of electron 325.9999995 magnetization augmentation part 9.2079324 magnetization Broyden mixing: rms(total) = 0.50091E-02 rms(broyden)= 0.50070E-02 rms(prec ) = 0.71904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.7809 2.2350 1.5220 1.1102 1.1102 1.0111 1.0111 0.9735 0.7637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37878.26138238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22942727 PAW double counting = 34853.17628039 -34183.64849219 entropy T*S EENTRO = 0.00315155 eigenvalues EBANDS = -2571.41183698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49074208 eV energy without entropy = -445.49389363 energy(sigma->0) = -445.49179260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1728249E-02 (-0.4257369E-04) number of electron 325.9999995 magnetization augmentation part 9.2077759 magnetization Broyden mixing: rms(total) = 0.29874E-02 rms(broyden)= 0.29850E-02 rms(prec ) = 0.48167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 3.2670 2.3149 2.3149 1.0120 1.0120 1.0769 1.0769 1.1181 0.8244 0.8244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37878.95626817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25658035 PAW double counting = 34845.18484632 -34175.66725016 entropy T*S EENTRO = 0.00315146 eigenvalues EBANDS = -2570.73564038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49247033 eV energy without entropy = -445.49562179 energy(sigma->0) = -445.49352082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2397694E-02 (-0.3636303E-04) number of electron 325.9999995 magnetization augmentation part 9.2084653 magnetization Broyden mixing: rms(total) = 0.29835E-02 rms(broyden)= 0.29821E-02 rms(prec ) = 0.36669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 3.8717 2.5872 2.3202 0.9855 0.9855 1.0482 1.0482 1.1023 1.1023 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.46887170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26556253 PAW double counting = 34834.03313161 -34164.51708631 entropy T*S EENTRO = 0.00315054 eigenvalues EBANDS = -2570.23286495 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49486802 eV energy without entropy = -445.49801856 energy(sigma->0) = -445.49591820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1119819E-02 (-0.2793261E-04) number of electron 325.9999995 magnetization augmentation part 9.2098636 magnetization Broyden mixing: rms(total) = 0.20645E-02 rms(broyden)= 0.20628E-02 rms(prec ) = 0.24372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 4.0515 2.5846 2.3836 1.0752 1.0752 1.0977 1.0977 1.0438 1.0438 0.9994 0.7924 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.51147531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26361214 PAW double counting = 34836.22899118 -34166.71085992 entropy T*S EENTRO = 0.00315039 eigenvalues EBANDS = -2570.19151657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49598784 eV energy without entropy = -445.49913823 energy(sigma->0) = -445.49703797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.4339267E-03 (-0.1122663E-04) number of electron 325.9999995 magnetization augmentation part 9.2097773 magnetization Broyden mixing: rms(total) = 0.17534E-02 rms(broyden)= 0.17517E-02 rms(prec ) = 0.20075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5683 4.6730 2.6781 2.2954 1.5277 1.0281 1.0281 1.0219 1.0219 1.1604 1.0727 1.0727 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.46382207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26414694 PAW double counting = 34843.96741559 -34174.44854490 entropy T*S EENTRO = 0.00315037 eigenvalues EBANDS = -2570.24087796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49642177 eV energy without entropy = -445.49957214 energy(sigma->0) = -445.49747189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3433297E-03 (-0.3871203E-05) number of electron 325.9999995 magnetization augmentation part 9.2093935 magnetization Broyden mixing: rms(total) = 0.12350E-02 rms(broyden)= 0.12346E-02 rms(prec ) = 0.13930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6851 6.0637 3.0064 2.3984 2.3096 1.0504 1.0504 1.0016 1.0016 0.9406 0.9406 0.9477 0.9477 0.9665 0.9665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.40838977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26410107 PAW double counting = 34848.94664230 -34179.42798080 entropy T*S EENTRO = 0.00315051 eigenvalues EBANDS = -2570.29639867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49676510 eV energy without entropy = -445.49991561 energy(sigma->0) = -445.49781527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1750448E-03 (-0.3258367E-05) number of electron 325.9999995 magnetization augmentation part 9.2092185 magnetization Broyden mixing: rms(total) = 0.74119E-03 rms(broyden)= 0.74073E-03 rms(prec ) = 0.82283E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6779 6.4567 3.0754 2.4742 2.2470 1.0582 1.0582 0.9821 0.9821 1.0259 1.0259 1.0814 1.0814 0.9336 0.9336 0.7527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.28664117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26177478 PAW double counting = 34851.73844574 -34182.21974101 entropy T*S EENTRO = 0.00315069 eigenvalues EBANDS = -2570.41603942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49694014 eV energy without entropy = -445.50009084 energy(sigma->0) = -445.49799037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.4616833E-04 (-0.1249150E-05) number of electron 325.9999995 magnetization augmentation part 9.2091210 magnetization Broyden mixing: rms(total) = 0.44550E-03 rms(broyden)= 0.44515E-03 rms(prec ) = 0.51128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6673 6.7242 3.0905 2.3643 2.3643 1.1015 1.1015 1.2400 1.2400 1.0360 1.0360 0.9460 0.9460 0.9314 0.9314 0.8115 0.8115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.21364498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26047922 PAW double counting = 34850.42708386 -34180.90816586 entropy T*S EENTRO = 0.00315072 eigenvalues EBANDS = -2570.48799952 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49698631 eV energy without entropy = -445.50013703 energy(sigma->0) = -445.49803655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3305165E-04 (-0.4456543E-06) number of electron 325.9999995 magnetization augmentation part 9.2091953 magnetization Broyden mixing: rms(total) = 0.32180E-03 rms(broyden)= 0.32169E-03 rms(prec ) = 0.38055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7011 7.2047 3.1271 2.4561 2.4561 1.7265 1.0251 1.0251 1.0033 1.0033 1.0735 1.0735 1.0744 1.0744 0.9437 0.9437 0.8740 0.8343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.15008511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25932410 PAW double counting = 34848.55462814 -34179.03518573 entropy T*S EENTRO = 0.00315069 eigenvalues EBANDS = -2570.55096171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49701936 eV energy without entropy = -445.50017006 energy(sigma->0) = -445.49806960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.3732175E-04 (-0.2718998E-06) number of electron 325.9999995 magnetization augmentation part 9.2091918 magnetization Broyden mixing: rms(total) = 0.27661E-03 rms(broyden)= 0.27654E-03 rms(prec ) = 0.31068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7425 7.4046 3.5364 2.6753 2.3192 2.3192 1.0962 1.0962 1.1786 1.1786 0.9617 0.9617 1.0064 1.0064 0.9976 0.9976 0.8911 0.8692 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.08369630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25967727 PAW double counting = 34847.49828708 -34177.97915715 entropy T*S EENTRO = 0.00315067 eigenvalues EBANDS = -2570.61742851 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49705669 eV energy without entropy = -445.50020736 energy(sigma->0) = -445.49810691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2099112E-04 (-0.2461038E-06) number of electron 325.9999995 magnetization augmentation part 9.2091349 magnetization Broyden mixing: rms(total) = 0.16003E-03 rms(broyden)= 0.15988E-03 rms(prec ) = 0.17815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7024 7.4877 3.6905 2.7799 2.3236 2.3236 1.0848 1.0848 1.1846 1.1846 0.9191 0.9191 1.0175 1.0175 0.9773 0.9773 0.9086 0.9086 0.7778 0.7778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.03166229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25990089 PAW double counting = 34847.44870084 -34177.93009670 entropy T*S EENTRO = 0.00315064 eigenvalues EBANDS = -2570.66918130 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49707768 eV energy without entropy = -445.50022832 energy(sigma->0) = -445.49812789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.7973671E-05 (-0.1950695E-06) number of electron 325.9999995 magnetization augmentation part 9.2091349 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23161.54023605 -Hartree energ DENC = -37879.00389115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25963507 PAW double counting = 34847.42556684 -34177.90677037 entropy T*S EENTRO = 0.00315063 eigenvalues EBANDS = -2570.69688692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49708565 eV energy without entropy = -445.50023628 energy(sigma->0) = -445.49813586 -------------------------------------------------------------------------------------------------------- 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 -89.2610 2 -89.3043 3 -89.2602 4 -89.2792 5 -89.6065 6 -89.5708 7 -89.1963 8 -89.6253 9 -89.1884 10 -89.6181 11 -91.4935 12 -89.2325 13 -89.2772 14 -89.2464 15 -89.3419 16 -89.5628 17 -89.5836 18 -89.2914 19 -89.6141 20 -89.3187 21 -89.6264 22 -89.2592 23 -89.3271 24 -89.2611 25 -89.2738 26 -89.7902 27 -89.5522 28 -89.1484 29 -89.6289 30 -89.1842 31 -89.6179 32 -89.2394 33 -89.2792 34 -89.2431 35 -89.3353 36 -89.4789 37 -89.8068 38 -89.3355 39 -89.6145 40 -89.3508 41 -89.6264 42 -91.4028 43 -76.9645 44 -76.4424 45 -76.4350 46 -76.4366 47 -76.3562 48 -76.3687 49 -76.4369 50 -76.4400 51 -76.4047 52 -76.4071 53 -76.4298 54 -76.4338 55 -76.4282 56 -76.8860 57 -76.4361 58 -76.4332 59 -39.6521 60 -39.7494 61 -39.7797 62 -39.5984 63 -40.5570 64 -39.7765 65 -39.7546 66 -40.5712 67 -39.5682 68 -39.7572 69 -39.7758 70 -39.6363 71 -39.7795 72 -39.7473 73 -39.8262 74 -71.1237 75 -81.6296 76 -81.4816 77 -81.2723 78 -82.0569 79 -79.2204 80 -81.9688 E-fermi : -0.0265 XC(G=0): -5.5294 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.4563 2.00000 2 -26.2664 2.00000 3 -25.9526 2.00000 4 -25.6167 2.00000 5 -25.3392 2.00000 6 -23.6937 2.00000 7 -21.2146 2.00000 8 -21.1725 2.00000 9 -21.1290 2.00000 10 -21.1199 2.00000 11 -20.9312 2.00000 12 -20.7169 2.00000 13 -20.6392 2.00000 14 -20.6381 2.00000 15 -20.6365 2.00000 16 -20.6347 2.00000 17 -20.6319 2.00000 18 -20.6305 2.00000 19 -20.6092 2.00000 20 -20.1972 2.00000 21 -20.1372 2.00000 22 -20.0582 2.00000 23 -16.4794 2.00000 24 -11.8352 2.00000 25 -11.2447 2.00000 26 -11.0692 2.00000 27 -10.7775 2.00000 28 -10.7438 2.00000 29 -10.6225 2.00000 30 -10.3644 2.00000 31 -10.3214 2.00000 32 -10.1877 2.00000 33 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2.00000 86 -5.8621 2.00000 87 -5.8307 2.00000 88 -5.7654 2.00000 89 -5.6875 2.00000 90 -5.6161 2.00000 91 -5.4450 2.00000 92 -5.3325 2.00000 93 -5.3030 2.00000 94 -5.1806 2.00000 95 -5.1730 2.00000 96 -5.1126 2.00000 97 -5.0493 2.00000 98 -5.0267 2.00000 99 -4.8993 2.00000 100 -4.7861 2.00000 101 -4.7489 2.00000 102 -4.6781 2.00000 103 -4.5584 2.00000 104 -4.5293 2.00000 105 -4.4635 2.00000 106 -4.4575 2.00000 107 -4.4279 2.00000 108 -4.3374 2.00000 109 -4.2797 2.00000 110 -4.2193 2.00000 111 -4.1821 2.00000 112 -4.1534 2.00000 113 -4.1327 2.00000 114 -4.1167 2.00000 115 -4.0968 2.00000 116 -4.0420 2.00000 117 -4.0110 2.00000 118 -3.9740 2.00000 119 -3.9295 2.00000 120 -3.8497 2.00000 121 -3.8300 2.00000 122 -3.6889 2.00000 123 -3.6119 2.00000 124 -3.5571 2.00000 125 -3.5441 2.00000 126 -3.3728 2.00000 127 -3.3606 2.00000 128 -3.3433 2.00000 129 -3.2604 2.00000 130 -3.2111 2.00000 131 -3.1993 2.00000 132 -3.1664 2.00000 133 -3.0850 2.00000 134 -3.0362 2.00000 135 -3.0031 2.00000 136 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-.136E+02 -.194E-03 -.870E-03 0.447E-03 0.629E+02 -.849E+03 -.926E+02 -.680E+02 0.901E+03 0.105E+03 0.491E+01 -.512E+02 -.125E+02 0.119E-03 -.671E-03 -.155E-03 -.223E+03 -.897E+03 0.285E+03 0.247E+03 0.922E+03 -.313E+03 -.230E+02 -.256E+02 0.280E+02 -.135E-03 -.926E-03 0.816E-04 ----------------------------------------------------------------------------------------------- -.632E+02 0.327E+02 0.233E+02 -.284E-13 0.000E+00 0.000E+00 0.632E+02 -.327E+02 -.233E+02 0.378E-03 -.565E-02 0.155E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50282 7.78319 0.68640 0.002717 0.009030 0.015628 6.50697 9.75455 4.81204 0.016324 -0.002304 0.004320 0.75527 7.77835 2.08554 0.001084 0.020771 -0.008018 0.75575 9.70789 3.44785 0.009024 0.012018 -0.003971 6.55898 13.69981 4.72474 0.005439 0.105205 0.122793 0.79072 13.61061 3.33497 0.002828 0.029184 -0.041227 6.50109 11.61454 0.71680 0.041955 0.046046 -0.057520 6.47630 5.81231 4.78974 -0.001281 -0.012144 0.009706 0.76221 11.61142 2.07666 0.004452 0.009261 0.017425 0.72762 5.79296 3.40406 0.000589 -0.011017 -0.011915 2.49092 16.61888 5.63859 0.326427 -0.021162 0.091530 6.50609 7.79523 6.12381 0.000407 0.013138 0.011410 6.50766 9.72245 10.17234 -0.001793 -0.007531 -0.009799 0.75717 7.81015 7.51675 0.007318 0.026929 -0.020280 0.76364 9.79039 8.81457 0.004725 0.054673 -0.013112 6.50790 13.61012 10.27411 -0.019936 0.097256 0.004186 0.76614 13.72027 8.93435 0.171969 0.207995 -0.095838 6.51674 11.75171 6.09528 0.007526 -0.022715 0.081114 6.47638 5.79233 10.21365 -0.005287 -0.011179 0.016032 0.75954 11.78916 7.49888 -0.000233 -0.001714 -0.017478 0.72967 5.81590 8.83346 -0.001766 -0.015219 -0.005256 2.67214 7.78294 0.68699 0.001628 0.017069 0.019374 2.67633 9.75044 4.80497 -0.020430 0.039773 0.020115 4.58774 7.78529 2.08635 -0.000183 -0.001917 -0.015302 4.59553 9.71012 3.45246 -0.008373 0.027611 -0.011841 2.71542 13.65783 4.68710 -0.032355 -0.338558 -0.149732 4.64770 13.64618 3.35733 0.004155 -0.016386 -0.075286 2.69237 11.61378 0.73247 -0.016561 -0.030454 0.005458 2.64392 5.80675 4.78772 0.000145 -0.005252 0.009760 4.60358 11.63072 2.10793 0.009237 0.010983 -0.025090 4.56049 5.79936 3.40437 -0.002051 -0.015923 -0.004965 2.67043 7.79013 6.12235 0.007245 0.038579 0.000189 2.68117 9.72618 10.17868 -0.002697 -0.006197 -0.011663 4.58817 7.80205 7.51012 -0.000410 0.020452 -0.012053 4.59362 9.77781 8.80855 -0.006996 0.005816 0.015994 2.66543 13.59139 10.29953 0.093361 0.037254 0.090284 4.57011 13.67072 8.93177 -0.001472 0.041849 -0.025298 2.68092 11.74358 6.10869 -0.020750 -0.006145 0.046960 2.64480 5.79218 10.21530 0.001566 -0.013449 0.011828 4.60246 11.76591 7.49275 -0.025600 -0.014916 -0.061328 4.56005 5.81077 8.83266 -0.001272 -0.009470 -0.012251 4.65751 16.69754 8.01041 -0.143457 0.368404 -0.298713 2.72648 15.04322 5.62275 -0.156909 -0.319914 0.226694 0.85708 14.94171 2.29178 -0.002855 -0.009868 0.082830 2.56031 4.50459 5.86281 -0.009128 0.016993 -0.034027 0.64221 4.48160 2.34006 -0.008254 0.010863 0.036422 2.78483 14.91929 0.50299 -0.007971 -0.041180 -0.073147 1.03810 15.23090 8.24212 0.411689 -0.661644 0.294094 2.55898 4.48381 0.44547 -0.008261 0.012826 -0.035008 0.64479 4.52800 7.74175 -0.007901 0.008591 0.038280 6.54492 15.04547 5.73596 -0.266197 -0.371217 -0.067141 4.70327 14.95805 2.29665 0.017300 0.007358 0.055120 6.39050 4.51194 5.86674 -0.008815 0.011003 -0.035083 4.47636 4.48845 2.33965 -0.009294 0.011758 0.036101 6.60488 14.93777 0.47948 -0.012050 0.020602 -0.047262 4.53165 15.10950 8.04750 -0.106033 -0.505150 -0.049689 6.39143 4.48479 0.44458 -0.008947 0.010807 -0.036400 4.47510 4.52006 7.74423 -0.007840 0.011210 0.037115 0.09459 15.02854 1.63406 -0.014551 -0.027121 0.003378 7.15109 4.43136 6.51844 0.015817 0.009451 0.014022 1.40116 4.39552 1.68883 0.014787 0.009423 -0.013848 2.01407 15.03026 1.14447 -0.003225 0.007378 0.027179 0.32977 15.76242 7.86621 -0.580669 0.230101 -0.123418 7.14989 4.39850 1.09654 0.015057 0.009284 0.013485 1.40692 4.44050 7.09279 0.016768 0.007623 -0.015375 7.23237 15.72521 5.65751 0.137228 0.180382 -0.138828 3.93548 15.03723 1.64113 -0.020612 -0.034958 0.016574 3.31991 4.42210 6.51506 0.017220 0.013439 0.013266 5.23461 4.40127 1.68768 0.015125 0.011787 -0.012411 5.84382 15.03830 1.13557 -0.033444 -0.006160 0.030124 3.31787 4.39895 1.09692 0.015265 0.009685 0.015340 5.23669 4.43645 7.09386 0.015857 0.008249 -0.013616 3.31446 19.05524 7.10287 -0.153167 -0.499877 0.076368 3.68902 17.41190 6.66202 -0.162001 -0.475044 0.420089 6.16168 17.16213 7.80137 0.183683 0.135728 -0.123585 2.62390 17.16559 4.16763 -0.042642 0.384489 -0.346580 4.20628 17.25755 9.42883 -0.182133 0.246998 -0.248290 0.99120 16.95391 6.10554 0.067062 0.145234 0.001697 3.22494 19.96429 7.32743 -0.173397 0.929045 0.286043 4.46000 18.20625 5.72237 0.636222 -0.183815 0.083318 ----------------------------------------------------------------------------------- total drift: 0.024213 -0.018589 -0.005437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4970856513 eV energy without entropy= -445.5002362776 energy(sigma->0) = -445.49813586 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.057 1.707 2 0.722 0.930 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.704 0.921 0.153 1.778 6 0.707 0.929 0.149 1.785 7 0.724 0.941 0.060 1.724 8 0.706 0.915 0.147 1.768 9 0.723 0.942 0.060 1.725 10 0.706 0.917 0.147 1.770 11 0.631 0.965 0.498 2.094 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.926 0.057 1.707 15 0.722 0.921 0.060 1.704 16 0.709 0.926 0.149 1.783 17 0.705 0.917 0.152 1.774 18 0.723 0.926 0.057 1.705 19 0.706 0.917 0.148 1.771 20 0.724 0.917 0.055 1.695 21 0.706 0.915 0.147 1.769 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.707 25 0.722 0.935 0.063 1.720 26 0.707 0.917 0.155 1.779 27 0.708 0.927 0.150 1.786 28 0.723 0.946 0.060 1.730 29 0.706 0.915 0.147 1.768 30 0.723 0.941 0.059 1.724 31 0.706 0.916 0.147 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.932 0.062 1.716 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.707 36 0.708 0.933 0.149 1.790 37 0.706 0.906 0.148 1.760 38 0.722 0.923 0.056 1.702 39 0.706 0.917 0.148 1.771 40 0.722 0.922 0.056 1.700 41 0.706 0.915 0.147 1.768 42 0.624 0.949 0.488 2.062 43 1.238 2.981 0.006 4.225 44 1.247 2.933 0.009 4.189 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.246 2.940 0.010 4.196 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.939 0.010 4.194 52 1.247 2.934 0.009 4.189 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.236 2.975 0.005 4.216 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.154 0.006 0.000 0.161 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.152 0.006 0.000 0.158 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 0.145 0.008 0.001 0.154 74 0.982 2.061 0.019 3.062 75 1.474 3.755 0.006 5.234 76 1.475 3.754 0.006 5.236 77 1.476 3.746 0.006 5.228 78 1.473 3.755 0.005 5.233 79 1.471 3.757 0.008 5.236 80 1.495 3.635 0.010 5.140 -------------------------------------------------- tot 61.79 110.50 4.99 177.28 total amount of memory used by VASP MPI-rank0 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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): 708.786 User time (sec): 707.214 System time (sec): 1.572 Elapsed time (sec): 708.893 Maximum memory used (kb): 1575520. Average memory used (kb): N/A Minor page faults: 162821 Major page faults: 0 Voluntary context switches: 7326