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 14:55:43 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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.335 0.659 0.526- 76 1.59 78 1.62 43 1.64 74 1.66 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37 17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.36 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36 26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.39 27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.601 0.661 0.740- 77 1.60 75 1.60 56 1.65 74 1.67 43 0.358 0.594 0.518- 26 1.63 11 1.64 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.128 0.599 0.754- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.594 0.595 0.743- 37 1.64 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.035 0.623 0.731- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.621 0.522- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.439 0.744 0.652- 79 1.03 74 0.463 0.684 0.634- 11 1.66 42 1.67 75 0.803 0.675 0.721- 42 1.60 76 0.361 0.678 0.388- 11 1.59 77 0.556 0.680 0.876- 42 1.60 78 0.129 0.668 0.555- 11 1.62 79 0.420 0.783 0.674- 73 1.03 80 0.591 0.747 0.509- 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) 0.848341110 0.307132910 0.062930050 0.848711640 0.385129760 0.444567830 0.098279650 0.307003200 0.192992190 0.098459730 0.383146580 0.317878960 0.855689870 0.541352780 0.436722890 0.103637070 0.537407250 0.307279170 0.848638100 0.458309210 0.065525970 0.844914610 0.229311490 0.442186410 0.099313460 0.458327220 0.192770460 0.094805700 0.228566090 0.313927580 0.334735510 0.658794960 0.526382090 0.848711820 0.307669540 0.564501980 0.849097140 0.383645230 0.938995860 0.098615140 0.308111150 0.693882780 0.099440050 0.386204560 0.812598260 0.848918130 0.537182280 0.949334760 0.099222170 0.541837890 0.822931630 0.850049970 0.464019070 0.561762160 0.844972600 0.228516150 0.942715810 0.099073300 0.465040980 0.692919150 0.095008460 0.229401640 0.814835580 0.348331950 0.307097900 0.062980870 0.349041870 0.384908180 0.444077320 0.598375760 0.307142290 0.192941780 0.599247420 0.383183630 0.317918740 0.354386580 0.540792440 0.435271500 0.605838670 0.538487090 0.308647970 0.350653660 0.458300150 0.066591350 0.344915010 0.229072020 0.442050980 0.600534770 0.458888210 0.194768430 0.594935370 0.228690480 0.313874040 0.348365740 0.307447530 0.564370590 0.349536870 0.383729840 0.939507120 0.598500050 0.307867930 0.693495960 0.599266430 0.385839450 0.812271600 0.348383350 0.536732520 0.950930330 0.596767420 0.540453940 0.822324610 0.349683580 0.463699390 0.562586470 0.344924580 0.228492000 0.942816020 0.600177430 0.464323340 0.692536260 0.594910640 0.229257790 0.814816920 0.600925080 0.660720850 0.739720700 0.357682400 0.594413990 0.518415000 0.111799200 0.589516610 0.211465340 0.333878430 0.177849560 0.541182970 0.083601800 0.176935660 0.215925910 0.362358180 0.588704310 0.046513060 0.128461470 0.599145500 0.754310210 0.333705040 0.176978320 0.041125150 0.083905040 0.178627470 0.714477190 0.852792770 0.594222270 0.525906720 0.614154210 0.589760900 0.211018540 0.833747010 0.178146950 0.541479690 0.583912580 0.177070540 0.215842840 0.861903480 0.589363750 0.044499950 0.593886570 0.595495550 0.743444840 0.833862530 0.177019800 0.041068150 0.583768670 0.178398140 0.714681840 0.012142290 0.593568540 0.151227700 0.933046450 0.174751580 0.601592150 0.182686530 0.173333270 0.155864210 0.262297410 0.593615220 0.106047440 0.035425770 0.623316050 0.730675800 0.932862050 0.173437400 0.101229920 0.183385780 0.175018130 0.654593170 0.943490280 0.621474070 0.521960150 0.513444110 0.593871900 0.151456770 0.433065200 0.174424380 0.601348700 0.682907430 0.173465590 0.155694700 0.762454410 0.593881320 0.104846890 0.432786030 0.173410210 0.101204600 0.683180610 0.174923160 0.654681740 0.439464440 0.743579450 0.651843660 0.463495410 0.684196730 0.633864480 0.803132380 0.674829620 0.721106230 0.361233120 0.678209210 0.388464190 0.555519070 0.680251340 0.875982880 0.129429870 0.668470670 0.554670120 0.419925180 0.782524820 0.673703070 0.590912040 0.746995390 0.508694240 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) 0.84834111 0.30713291 0.06293005 0.84871164 0.38512976 0.44456783 0.09827965 0.30700320 0.19299219 0.09845973 0.38314658 0.31787896 0.85568987 0.54135278 0.43672289 0.10363707 0.53740725 0.30727917 0.84863810 0.45830921 0.06552597 0.84491461 0.22931149 0.44218641 0.09931346 0.45832722 0.19277046 0.09480570 0.22856609 0.31392758 0.33473551 0.65879496 0.52638209 0.84871182 0.30766954 0.56450198 0.84909714 0.38364523 0.93899586 0.09861514 0.30811115 0.69388278 0.09944005 0.38620456 0.81259826 0.84891813 0.53718228 0.94933476 0.09922217 0.54183789 0.82293163 0.85004997 0.46401907 0.56176216 0.84497260 0.22851615 0.94271581 0.09907330 0.46504098 0.69291915 0.09500846 0.22940164 0.81483558 0.34833195 0.30709790 0.06298087 0.34904187 0.38490818 0.44407732 0.59837576 0.30714229 0.19294178 0.59924742 0.38318363 0.31791874 0.35438658 0.54079244 0.43527150 0.60583867 0.53848709 0.30864797 0.35065366 0.45830015 0.06659135 0.34491501 0.22907202 0.44205098 0.60053477 0.45888821 0.19476843 0.59493537 0.22869048 0.31387404 0.34836574 0.30744753 0.56437059 0.34953687 0.38372984 0.93950712 0.59850005 0.30786793 0.69349596 0.59926643 0.38583945 0.81227160 0.34838335 0.53673252 0.95093033 0.59676742 0.54045394 0.82232461 0.34968358 0.46369939 0.56258647 0.34492458 0.22849200 0.94281602 0.60017743 0.46432334 0.69253626 0.59491064 0.22925779 0.81481692 0.60092508 0.66072085 0.73972070 0.35768240 0.59441399 0.51841500 0.11179920 0.58951661 0.21146534 0.33387843 0.17784956 0.54118297 0.08360180 0.17693566 0.21592591 0.36235818 0.58870431 0.04651306 0.12846147 0.59914550 0.75431021 0.33370504 0.17697832 0.04112515 0.08390504 0.17862747 0.71447719 0.85279277 0.59422227 0.52590672 0.61415421 0.58976090 0.21101854 0.83374701 0.17814695 0.54147969 0.58391258 0.17707054 0.21584284 0.86190348 0.58936375 0.04449995 0.59388657 0.59549555 0.74344484 0.83386253 0.17701980 0.04106815 0.58376867 0.17839814 0.71468184 0.01214229 0.59356854 0.15122770 0.93304645 0.17475158 0.60159215 0.18268653 0.17333327 0.15586421 0.26229741 0.59361522 0.10604744 0.03542577 0.62331605 0.73067580 0.93286205 0.17343740 0.10122992 0.18338578 0.17501813 0.65459317 0.94349028 0.62147407 0.52196015 0.51344411 0.59387190 0.15145677 0.43306520 0.17442438 0.60134870 0.68290743 0.17346559 0.15569470 0.76245441 0.59388132 0.10484689 0.43278603 0.17341021 0.10120460 0.68318061 0.17492316 0.65468174 0.43946444 0.74357945 0.65184366 0.46349541 0.68419673 0.63386448 0.80313238 0.67482962 0.72110623 0.36123312 0.67820921 0.38846419 0.55551907 0.68025134 0.87598288 0.12942987 0.66847067 0.55467012 0.41992518 0.78252482 0.67370307 0.59091204 0.74699539 0.50869424 position of ions in cartesian coordinates (Angst): 6.50092276 7.77850951 0.68198931 6.50376217 9.75387333 4.81789716 0.75312679 7.77522444 2.09150654 0.75450676 9.70364691 3.44493694 6.55723704 13.71040878 4.73287951 0.79418123 13.61048349 3.33006426 6.50319862 11.60723071 0.71012197 6.47466515 5.80758866 4.79208909 0.76104898 11.60768684 2.08910360 0.72650556 5.78871051 3.40211481 2.56511169 16.68477292 5.70453957 6.50376355 7.79210030 6.11765473 6.50671629 9.71627582 10.17614227 0.75569768 7.80328461 7.51978810 0.76201905 9.78109393 8.80633862 6.50534452 13.60478586 10.28818762 0.76034941 13.72269477 8.91832404 6.51401793 11.75183977 6.08796259 6.47510953 5.78744572 10.21645634 0.75920861 11.77772087 7.50934499 0.72805933 5.80987181 8.83058504 2.66930257 7.77762283 0.68254006 2.67474275 9.74826155 4.81258138 4.58541329 7.77874706 2.09096023 4.59209290 9.70458525 3.44536804 2.71569980 13.69621749 4.71715042 4.64260231 13.63783174 3.34489830 2.68709406 11.60700126 0.72166777 2.64311821 5.80152379 4.79062140 4.60195800 11.62189458 2.11075612 4.55904923 5.79186083 3.40153458 2.66956150 7.78647763 6.11623082 2.67853599 9.71841867 10.18168293 4.58636573 7.79712477 7.51559603 4.59223858 9.77184708 8.80279852 2.66969645 13.59339515 10.30547923 4.57308842 13.68764458 8.91174560 2.67966024 11.74374349 6.09689585 2.64319155 5.78683409 10.21754234 4.59921966 11.75954577 7.50519551 4.55885973 5.80622864 8.83038281 4.60494898 16.73354839 8.01654555 2.74095600 15.05424759 5.61819814 0.85672845 14.93021557 2.29170487 2.55854380 4.50425353 5.86494055 0.64064895 4.48110791 2.34004523 2.77678697 14.90964310 0.50407412 0.98441309 15.17407876 8.17465587 2.55721509 4.48218833 0.44568394 0.64297271 4.52395503 7.74297507 6.53503628 15.04939205 5.69938786 4.70632513 14.93640251 2.28686278 6.38908671 4.51178529 5.86815619 4.47458049 4.48452391 2.33914498 6.60485256 14.92634421 0.48225753 4.55101217 15.08163940 8.05690503 6.38997195 4.48323886 0.44506622 4.47347770 4.51814697 7.74519292 0.09304758 15.03283556 1.63889390 7.15002825 4.42579347 6.51961054 1.39994515 4.38987306 1.68914097 2.01001128 15.03401778 1.14926368 0.27147122 15.78622695 7.91852362 7.14861518 4.39251028 1.09705496 1.40530357 4.43254416 7.09399638 7.23006036 15.73957659 5.65661786 3.93457356 15.04051851 1.64137640 3.31862193 4.41750673 6.51697221 5.23318793 4.39322423 1.68730394 5.84276439 15.04075709 1.13625301 3.31648263 4.39182166 1.09678056 5.23528133 4.43013893 7.09495623 3.36765995 18.83204187 7.06419922 3.55181168 17.32810322 6.86935417 6.15448374 17.09086992 7.81481570 2.76816552 17.17646209 4.20988743 4.25699819 17.22818149 9.49325423 0.99183404 16.92982188 6.01110430 3.21792865 19.81838010 7.30109533 4.52821805 18.91855465 5.51285174 -------------------------------------------------------------------------------------------------------- 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 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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 2344 Maximum index for augmentation-charges 4213 (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 : 1704 total energy-change (2. order) : 0.2090315E+04 (-0.1161187E+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 = 22715.61892966 -Hartree energ DENC = -36894.27405525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68832993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00236111 eigenvalues EBANDS = -540.80804357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.31487477 eV energy without entropy = 2090.31251365 energy(sigma->0) = 2090.31408773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2231871E+04 (-0.2140885E+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 = 22715.61892966 -Hartree energ DENC = -36894.27405525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68832993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01348493 eigenvalues EBANDS = -2772.66343319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.55636089 eV energy without entropy = -141.54287596 energy(sigma->0) = -141.55186591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3247140E+03 (-0.3213271E+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 = 22715.61892966 -Hartree energ DENC = -36894.27405525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68832993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02832008 eigenvalues EBANDS = -3097.36256053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.27032338 eV energy without entropy = -466.24200330 energy(sigma->0) = -466.26088335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1225787E+02 (-0.1220675E+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 = 22715.61892966 -Hartree energ DENC = -36894.27405525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68832993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03019700 eigenvalues EBANDS = -3109.61855634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.52819611 eV energy without entropy = -478.49799911 energy(sigma->0) = -478.51813044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4436538E+00 (-0.4434210E+00) number of electron 326.0000062 magnetization augmentation part 12.2559994 magnetization Broyden mixing: rms(total) = 0.43120E+01 rms(broyden)= 0.43088E+01 rms(prec ) = 0.45071E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -36894.27405525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68832993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03021080 eigenvalues EBANDS = -3110.06219637 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.97184994 eV energy without entropy = -478.94163915 energy(sigma->0) = -478.96177968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3161646E+02 (-0.1459701E+02) number of electron 326.0000035 magnetization augmentation part 8.4688627 magnetization Broyden mixing: rms(total) = 0.37944E+01 rms(broyden)= 0.37915E+01 rms(prec ) = 0.40693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5955 0.5955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37290.87203761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37395139 PAW double counting = 19968.42789006 -19299.67129064 entropy T*S EENTRO = -0.00715096 eigenvalues EBANDS = -2702.10755782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.35539171 eV energy without entropy = -447.34824075 energy(sigma->0) = -447.35300805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6989093E+01 (-0.2953766E+02) number of electron 326.0000076 magnetization augmentation part 9.4367239 magnetization Broyden mixing: rms(total) = 0.20851E+01 rms(broyden)= 0.20817E+01 rms(prec ) = 0.21991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7820 1.1591 0.4049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37322.80891100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33954424 PAW double counting = 24109.38573764 -23439.35299106 entropy T*S EENTRO = -0.03154011 eigenvalues EBANDS = -2678.37712834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.34448476 eV energy without entropy = -454.31294466 energy(sigma->0) = -454.33397139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6064827E+01 (-0.8397411E+00) number of electron 326.0000076 magnetization augmentation part 9.5036525 magnetization Broyden mixing: rms(total) = 0.12727E+01 rms(broyden)= 0.12724E+01 rms(prec ) = 0.13790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 0.4600 0.9602 2.0579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37364.81556631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63448403 PAW double counting = 29339.43337578 -28670.01319274 entropy T*S EENTRO = -0.00437260 eigenvalues EBANDS = -2634.01518953 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.27965751 eV energy without entropy = -448.27528491 energy(sigma->0) = -448.27819997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2482675E+01 (-0.1806572E+01) number of electron 326.0000071 magnetization augmentation part 8.9392666 magnetization Broyden mixing: rms(total) = 0.99536E+00 rms(broyden)= 0.98948E+00 rms(prec ) = 0.10591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 2.0425 0.9911 0.4349 0.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37392.27256234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70543037 PAW double counting = 35207.20010927 -34538.84309423 entropy T*S EENTRO = 0.01628185 eigenvalues EBANDS = -2609.10395089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79698211 eV energy without entropy = -445.81326396 energy(sigma->0) = -445.80240939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.7830264E+00 (-0.3791319E+00) number of electron 326.0000067 magnetization augmentation part 8.8971685 magnetization Broyden mixing: rms(total) = 0.10333E+01 rms(broyden)= 0.10328E+01 rms(prec ) = 0.10969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 1.9698 0.9818 0.4525 0.4432 0.4432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37393.02282006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74098629 PAW double counting = 35319.65259064 -34651.09980422 entropy T*S EENTRO = 0.03334319 eigenvalues EBANDS = -2607.81905546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01395576 eV energy without entropy = -445.04729894 energy(sigma->0) = -445.02507015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.7498193E+00 (-0.1745619E+00) number of electron 326.0000071 magnetization augmentation part 9.1228999 magnetization Broyden mixing: rms(total) = 0.46391E+00 rms(broyden)= 0.46138E+00 rms(prec ) = 0.49899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8842 1.7832 0.8574 0.8574 0.8720 0.5352 0.3999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37391.46161255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.33095193 PAW double counting = 34825.12143161 -34156.28025744 entropy T*S EENTRO = -0.00694271 eigenvalues EBANDS = -2608.46851112 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26413643 eV energy without entropy = -444.25719372 energy(sigma->0) = -444.26182219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.3204664E+00 (-0.8107422E+00) number of electron 326.0000068 magnetization augmentation part 9.3610234 magnetization Broyden mixing: rms(total) = 0.63724E+00 rms(broyden)= 0.63190E+00 rms(prec ) = 0.71089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 2.0499 0.7082 0.7082 0.9209 0.9209 0.4692 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37391.05167778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.26824083 PAW double counting = 34392.32650875 -33723.11238533 entropy T*S EENTRO = -0.04120217 eigenvalues EBANDS = -2609.47489102 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.58460285 eV energy without entropy = -444.54340068 energy(sigma->0) = -444.57086879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3487704E+00 (-0.1453983E+00) number of electron 326.0000063 magnetization augmentation part 8.9894067 magnetization Broyden mixing: rms(total) = 0.60147E+00 rms(broyden)= 0.59747E+00 rms(prec ) = 0.64985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 1.9596 0.9933 0.9933 1.0304 0.5330 0.5330 0.4269 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37392.11776950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95895571 PAW double counting = 35065.70430219 -34396.51194907 entropy T*S EENTRO = -0.07380877 eigenvalues EBANDS = -2608.69636688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23583244 eV energy without entropy = -444.16202368 energy(sigma->0) = -444.21122952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2728022E-01 (-0.3410131E+00) number of electron 326.0000072 magnetization augmentation part 9.4110906 magnetization Broyden mixing: rms(total) = 0.46782E+00 rms(broyden)= 0.46448E+00 rms(prec ) = 0.54793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8376 2.1456 1.0453 1.0453 0.7828 0.7828 0.4896 0.4896 0.4265 0.3306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37394.19329476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79569455 PAW double counting = 34846.58801371 -34177.25811912 entropy T*S EENTRO = -0.01624397 eigenvalues EBANDS = -2606.62540650 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20855223 eV energy without entropy = -444.19230826 energy(sigma->0) = -444.20313757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1161858E+00 (-0.1371465E+00) number of electron 326.0000064 magnetization augmentation part 9.0679780 magnetization Broyden mixing: rms(total) = 0.31371E+00 rms(broyden)= 0.31093E+00 rms(prec ) = 0.33629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 1.9311 1.9311 0.7912 0.7912 0.8626 0.6664 0.6664 0.3939 0.3939 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37392.42189071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18784781 PAW double counting = 34994.34731992 -34325.03776431 entropy T*S EENTRO = -0.08651496 eigenvalues EBANDS = -2608.58216809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09236646 eV energy without entropy = -444.00585150 energy(sigma->0) = -444.06352814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9751560E-02 (-0.7627543E-01) number of electron 326.0000073 magnetization augmentation part 9.2512493 magnetization Broyden mixing: rms(total) = 0.25581E+00 rms(broyden)= 0.25184E+00 rms(prec ) = 0.27311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 2.3709 1.9179 1.0731 0.8171 0.8171 0.7017 0.5419 0.5419 0.4309 0.3320 0.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37391.94551249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12020823 PAW double counting = 34881.13990007 -34211.69161254 entropy T*S EENTRO = -0.03278737 eigenvalues EBANDS = -2609.19311779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10211802 eV energy without entropy = -444.06933065 energy(sigma->0) = -444.09118890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3021772E-01 (-0.1672338E-01) number of electron 326.0000068 magnetization augmentation part 9.2374001 magnetization Broyden mixing: rms(total) = 0.18749E+00 rms(broyden)= 0.18525E+00 rms(prec ) = 0.20331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 2.4807 1.5166 1.5166 0.8397 0.8397 0.7195 0.7195 0.5322 0.5322 0.4339 0.3111 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37391.15474485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24630431 PAW double counting = 34873.85745472 -34204.37015461 entropy T*S EENTRO = -0.08455909 eigenvalues EBANDS = -2610.06700464 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07190030 eV energy without entropy = -443.98734121 energy(sigma->0) = -444.04371394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2278305E-02 (-0.2400325E-01) number of electron 326.0000065 magnetization augmentation part 9.1248148 magnetization Broyden mixing: rms(total) = 0.17175E+00 rms(broyden)= 0.17093E+00 rms(prec ) = 0.18614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 2.4268 2.0262 2.0262 0.7706 0.7706 0.8872 0.8872 0.5375 0.5375 0.5015 0.4097 0.3158 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37390.90351905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35324048 PAW double counting = 34947.82270023 -34278.36306391 entropy T*S EENTRO = -0.07968105 eigenvalues EBANDS = -2610.40465917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07417860 eV energy without entropy = -443.99449755 energy(sigma->0) = -444.04761825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4852248E-02 (-0.5905300E-02) number of electron 326.0000069 magnetization augmentation part 9.1766833 magnetization Broyden mixing: rms(total) = 0.83124E-01 rms(broyden)= 0.80034E-01 rms(prec ) = 0.85768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 2.4697 2.0855 2.0855 0.8007 0.8007 0.8605 0.8605 0.5348 0.5348 0.5447 0.5447 0.4154 0.3203 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37390.84826359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35466261 PAW double counting = 34949.23277177 -34279.76876261 entropy T*S EENTRO = -0.06030099 eigenvalues EBANDS = -2610.48023742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06932636 eV energy without entropy = -444.00902537 energy(sigma->0) = -444.04922603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6779866E-02 (-0.4440607E-03) number of electron 326.0000069 magnetization augmentation part 9.1818005 magnetization Broyden mixing: rms(total) = 0.58917E-01 rms(broyden)= 0.58856E-01 rms(prec ) = 0.63120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 2.6987 2.1174 2.1174 0.8883 0.8883 0.9117 0.9117 0.6785 0.6785 0.5394 0.5394 0.5288 0.4123 0.3183 0.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37390.78588128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35857331 PAW double counting = 34935.47073525 -34266.00384817 entropy T*S EENTRO = -0.06433926 eigenvalues EBANDS = -2610.55214994 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07610622 eV energy without entropy = -444.01176696 energy(sigma->0) = -444.05465980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3636717E-03 (-0.1248977E-03) number of electron 326.0000068 magnetization augmentation part 9.1854536 magnetization Broyden mixing: rms(total) = 0.33159E-01 rms(broyden)= 0.33056E-01 rms(prec ) = 0.35412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0079 2.8981 2.3351 2.1716 1.0106 1.0106 0.7480 0.7480 0.9688 0.8265 0.8265 0.5416 0.5416 0.5535 0.4131 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37390.52411851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36891310 PAW double counting = 34935.04560288 -34265.57676516 entropy T*S EENTRO = -0.06847535 eigenvalues EBANDS = -2610.82243073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07646989 eV energy without entropy = -444.00799455 energy(sigma->0) = -444.05364478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.4239320E-02 (-0.2476453E-03) number of electron 326.0000068 magnetization augmentation part 9.1950567 magnetization Broyden mixing: rms(total) = 0.17173E-01 rms(broyden)= 0.16674E-01 rms(prec ) = 0.19652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 3.2244 2.3829 1.7903 1.7903 1.0287 1.0287 0.9341 0.7560 0.7560 0.8131 0.8131 0.5425 0.5425 0.5458 0.4129 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37390.04577514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36240920 PAW double counting = 34916.44882512 -34246.97579632 entropy T*S EENTRO = -0.07291959 eigenvalues EBANDS = -2611.29825635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08070921 eV energy without entropy = -444.00778962 energy(sigma->0) = -444.05640268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3129431E-02 (-0.1163316E-03) number of electron 326.0000068 magnetization augmentation part 9.1873109 magnetization Broyden mixing: rms(total) = 0.71332E-02 rms(broyden)= 0.70237E-02 rms(prec ) = 0.79141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 4.1907 2.4226 2.2867 1.3516 1.3516 0.9984 0.9984 0.7501 0.7501 0.8160 0.8160 0.8075 0.5416 0.5416 0.5510 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37389.57612601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36222262 PAW double counting = 34913.96046366 -34244.48868163 entropy T*S EENTRO = -0.07242309 eigenvalues EBANDS = -2611.77009807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08383865 eV energy without entropy = -444.01141555 energy(sigma->0) = -444.05969762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1947045E-02 (-0.5443400E-04) number of electron 326.0000068 magnetization augmentation part 9.1864827 magnetization Broyden mixing: rms(total) = 0.16456E-01 rms(broyden)= 0.16197E-01 rms(prec ) = 0.16944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 4.2145 2.6274 1.9869 1.4184 1.4184 1.0858 1.0858 0.7552 0.7552 0.8104 0.8104 0.8549 0.5419 0.5419 0.5651 0.5651 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37389.24060554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36445392 PAW double counting = 34915.42331443 -34245.95553805 entropy T*S EENTRO = -0.07529932 eigenvalues EBANDS = -2612.10291499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08578569 eV energy without entropy = -444.01048637 energy(sigma->0) = -444.06068592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.1148987E-03 (-0.4702349E-04) number of electron 326.0000068 magnetization augmentation part 9.1942056 magnetization Broyden mixing: rms(total) = 0.15911E-01 rms(broyden)= 0.15873E-01 rms(prec ) = 0.17815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 4.7914 2.6964 2.0057 2.0057 1.2754 1.2754 1.0820 0.8638 0.8638 0.7491 0.7491 0.8070 0.8070 0.5418 0.5418 0.6923 0.5494 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37389.16110523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35758403 PAW double counting = 34913.26520354 -34243.79589115 entropy T*S EENTRO = -0.07451742 eigenvalues EBANDS = -2612.17797824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08590059 eV energy without entropy = -444.01138317 energy(sigma->0) = -444.06106145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4989959E-03 (-0.2422566E-04) number of electron 326.0000068 magnetization augmentation part 9.1917111 magnetization Broyden mixing: rms(total) = 0.78849E-02 rms(broyden)= 0.77939E-02 rms(prec ) = 0.86897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2158 5.8239 2.6429 2.5370 1.6659 1.6659 1.0113 1.0113 0.7499 0.7499 0.8842 0.8842 0.5419 0.5419 0.9101 0.8631 0.7761 0.7761 0.5501 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37389.00829654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35835436 PAW double counting = 34917.82873548 -34248.36071987 entropy T*S EENTRO = -0.07322107 eigenvalues EBANDS = -2612.33205580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08639959 eV energy without entropy = -444.01317851 energy(sigma->0) = -444.06199256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3148854E-03 (-0.1698268E-04) number of electron 326.0000068 magnetization augmentation part 9.1875127 magnetization Broyden mixing: rms(total) = 0.21168E-02 rms(broyden)= 0.20179E-02 rms(prec ) = 0.22774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 6.1356 2.7108 2.7108 1.7880 1.7880 1.1480 1.1480 1.0177 1.0177 0.7513 0.7513 0.8158 0.8158 0.7884 0.7677 0.7677 0.5419 0.5419 0.5500 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37388.92801231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36082887 PAW double counting = 34922.59197930 -34253.12556451 entropy T*S EENTRO = -0.07326023 eigenvalues EBANDS = -2612.41348945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08671447 eV energy without entropy = -444.01345424 energy(sigma->0) = -444.06229439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1153487E-03 (-0.1291285E-05) number of electron 326.0000068 magnetization augmentation part 9.1878170 magnetization Broyden mixing: rms(total) = 0.15482E-02 rms(broyden)= 0.15294E-02 rms(prec ) = 0.17040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 6.8178 3.0664 2.4191 1.8008 1.6828 1.6828 1.0669 1.0669 1.1364 1.1364 0.7510 0.7510 0.8321 0.8321 0.5419 0.5419 0.7613 0.7613 0.7541 0.5501 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37388.90444765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36050222 PAW double counting = 34923.20504674 -34253.73857151 entropy T*S EENTRO = -0.07304880 eigenvalues EBANDS = -2612.43711469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08682982 eV energy without entropy = -444.01378102 energy(sigma->0) = -444.06248022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.6980810E-04 (-0.1131308E-05) number of electron 326.0000068 magnetization augmentation part 9.1876810 magnetization Broyden mixing: rms(total) = 0.13564E-02 rms(broyden)= 0.13536E-02 rms(prec ) = 0.15042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 7.0195 3.1862 2.3039 2.1149 1.7587 1.7587 1.0097 1.0097 0.7512 0.7512 1.0289 1.0289 0.8210 0.8210 0.5419 0.5419 0.7903 0.7903 0.7442 0.7442 0.5500 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37388.86185720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35925536 PAW double counting = 34921.99351446 -34252.52658135 entropy T*S EENTRO = -0.07315819 eigenvalues EBANDS = -2612.47887658 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08689963 eV energy without entropy = -444.01374144 energy(sigma->0) = -444.06251356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1773574E-04 (-0.2391072E-06) number of electron 326.0000068 magnetization augmentation part 9.1878943 magnetization Broyden mixing: rms(total) = 0.10474E-02 rms(broyden)= 0.10471E-02 rms(prec ) = 0.11479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 7.1663 3.3727 2.3585 2.3585 1.7793 1.7793 1.1925 1.1925 1.0506 1.0506 0.7507 0.7507 0.8408 0.8408 0.9744 0.9744 0.5419 0.5419 0.7415 0.7415 0.7923 0.5501 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37388.84910974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35878632 PAW double counting = 34921.48104162 -34252.01386138 entropy T*S EENTRO = -0.07315101 eigenvalues EBANDS = -2612.49142704 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08691736 eV energy without entropy = -444.01376636 energy(sigma->0) = -444.06253369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2483620E-04 (-0.5502514E-06) number of electron 326.0000068 magnetization augmentation part 9.1884966 magnetization Broyden mixing: rms(total) = 0.80962E-03 rms(broyden)= 0.80382E-03 rms(prec ) = 0.85898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 7.3201 3.5102 2.5336 2.1631 1.7398 1.7398 1.5639 1.3197 1.1150 1.1150 0.7507 0.7507 0.8518 0.8518 0.8981 0.8981 0.5419 0.5419 0.8655 0.7534 0.7534 0.7359 0.5501 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37388.84183332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35853145 PAW double counting = 34921.08577273 -34251.61828570 entropy T*S EENTRO = -0.07315277 eigenvalues EBANDS = -2612.49877846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08694220 eV energy without entropy = -444.01378943 energy(sigma->0) = -444.06255794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1149837E-04 (-0.1692490E-06) number of electron 326.0000068 magnetization augmentation part 9.1884391 magnetization Broyden mixing: rms(total) = 0.49424E-03 rms(broyden)= 0.49211E-03 rms(prec ) = 0.54053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 7.4442 3.5537 2.4375 2.4375 1.8127 1.8127 1.6981 1.1124 1.1124 0.9794 0.9794 0.7509 0.7509 1.0204 1.0204 0.8276 0.8276 0.5419 0.5419 0.7499 0.7499 0.7805 0.7805 0.5501 0.4130 0.3185 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37388.83408169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35879796 PAW double counting = 34921.10439131 -34251.63692848 entropy T*S EENTRO = -0.07320604 eigenvalues EBANDS = -2612.50673062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08695370 eV energy without entropy = -444.01374765 energy(sigma->0) = -444.06255168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4953803E-05 (-0.4155646E-07) number of electron 326.0000068 magnetization augmentation part 9.1884391 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22715.61892966 -Hartree energ DENC = -37388.82796061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35879334 PAW double counting = 34920.91767791 -34251.45026083 entropy T*S EENTRO = -0.07322205 eigenvalues EBANDS = -2612.51279028 atomic energy EATOM = 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0.109E+02 -.163E+02 -.438E+02 0.552E-03 -.575E-02 0.253E-02 0.194E+03 -.743E+03 0.380E+02 -.234E+03 0.754E+03 -.290E+02 0.395E+02 -.117E+02 -.910E+01 -.124E-02 -.655E-02 -.587E-03 0.874E+02 -.858E+03 -.125E+03 -.924E+02 0.898E+03 0.133E+03 0.481E+01 -.404E+02 -.775E+01 -.361E-02 0.249E-02 0.562E-02 -.160E+03 -.812E+03 0.220E+03 0.163E+03 0.816E+03 -.222E+03 -.229E+01 -.498E+01 0.267E+01 0.231E-02 -.265E-02 -.279E-02 ----------------------------------------------------------------------------------------------- -.723E+02 0.499E+02 0.208E+02 0.568E-13 -.114E-11 0.000E+00 0.724E+02 -.498E+02 -.209E+02 -.719E-02 -.773E-01 0.877E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50092 7.77851 0.68199 -0.000829 -0.004175 0.001544 6.50376 9.75387 4.81790 0.009673 -0.004908 0.008304 0.75313 7.77522 2.09151 0.000507 0.003495 0.002990 0.75451 9.70365 3.44494 0.005433 -0.000017 -0.003397 6.55724 13.71041 4.73288 0.008605 0.024436 0.030108 0.79418 13.61048 3.33006 0.029532 0.026461 0.006898 6.50320 11.60723 0.71012 0.030229 0.047855 -0.050908 6.47467 5.80759 4.79209 0.001648 -0.002040 -0.000174 0.76105 11.60769 2.08910 0.013292 0.009512 0.025398 0.72651 5.78871 3.40211 0.002128 -0.001798 -0.002969 2.56511 16.68477 5.70454 0.103877 0.001911 -0.436536 6.50376 7.79210 6.11765 -0.000322 0.003749 -0.001839 6.50672 9.71628 10.17614 -0.004171 -0.016033 0.003090 0.75570 7.80328 7.51979 0.004284 0.006935 -0.004544 0.76202 9.78109 8.80634 0.001964 0.038992 -0.019305 6.50534 13.60479 10.28819 0.023099 0.048459 -0.026696 0.76035 13.72269 8.91832 0.057939 -0.094047 0.035943 6.51402 11.75184 6.08796 0.003975 -0.002891 0.040847 6.47511 5.78745 10.21646 -0.000943 -0.001852 0.003903 0.75921 11.77772 7.50934 0.008024 0.027211 0.018573 0.72806 5.80987 8.83059 0.000714 -0.008296 0.003118 2.66930 7.77762 0.68254 0.001112 0.000129 0.002352 2.67474 9.74826 4.81258 -0.011951 0.041852 0.022912 4.58541 7.77875 2.09096 -0.001634 -0.013947 -0.002532 4.59209 9.70459 3.44537 -0.009751 0.000780 -0.004242 2.71570 13.69622 4.71715 -0.018363 -0.194834 -0.106331 4.64260 13.63783 3.34490 -0.027884 0.009425 -0.002818 2.68709 11.60700 0.72167 -0.017639 -0.002617 -0.019301 2.64312 5.80152 4.79062 0.001372 0.000089 -0.002176 4.60196 11.62189 2.11076 -0.003622 0.006504 -0.008075 4.55905 5.79186 3.40153 0.002427 -0.004757 0.000512 2.66956 7.78648 6.11623 0.004730 0.023053 -0.006722 2.67854 9.71842 10.18168 -0.000867 -0.011036 -0.001546 4.58637 7.79712 7.51560 0.000310 0.007242 0.005060 4.59224 9.77185 8.80280 -0.005873 0.002064 0.000128 2.66970 13.59340 10.30548 0.039260 0.013996 0.036127 4.57309 13.68764 8.91175 -0.011015 0.003962 0.013473 2.67966 11.74374 6.09690 -0.014546 0.070641 -0.000964 2.64319 5.78683 10.21754 0.003961 -0.004938 0.000471 4.59922 11.75955 7.50520 -0.019570 0.016176 -0.008318 4.55886 5.80623 8.83038 0.001502 -0.002823 -0.000842 4.60495 16.73355 8.01655 0.165032 -0.228576 0.082453 2.74096 15.05425 5.61820 -0.157272 -0.311334 0.152664 0.85673 14.93022 2.29170 -0.010567 -0.010313 0.013439 2.55854 4.50425 5.86494 0.004673 0.004141 0.002550 0.64065 4.48111 2.34005 0.004659 -0.000786 -0.000186 2.77679 14.90964 0.50407 -0.010039 -0.024276 -0.000500 0.98441 15.17408 8.17466 0.054621 -0.116312 0.003789 2.55722 4.48219 0.44568 0.004598 -0.000226 0.000721 0.64297 4.52396 7.74298 0.004487 -0.003079 -0.001332 6.53504 15.04939 5.69939 -0.004569 -0.131559 0.002899 4.70633 14.93640 2.28686 0.018932 -0.003207 -0.008541 6.38909 4.51179 5.86816 0.003638 0.000508 0.001338 4.47458 4.48452 2.33914 0.004226 -0.000244 0.000081 6.60485 14.92634 0.48226 0.003936 0.004537 -0.000333 4.55101 15.08164 8.05691 0.034116 -0.048353 0.018679 6.38997 4.48324 0.44507 0.004092 -0.000874 -0.000041 4.47348 4.51815 7.74519 0.005076 -0.001158 -0.000834 0.09305 15.03284 1.63889 -0.013324 -0.001533 -0.001287 7.15003 4.42579 6.51961 -0.000867 -0.004097 -0.002667 1.39995 4.38987 1.68914 -0.002370 -0.004135 0.002029 2.01001 15.03402 1.14926 0.009036 0.021958 0.008965 0.27147 15.78623 7.91852 -0.189350 0.086206 0.043305 7.14862 4.39251 1.09705 -0.001624 -0.004077 -0.003032 1.40530 4.43254 7.09400 -0.000519 -0.007028 0.000067 7.23006 15.73958 5.65662 -0.021164 0.112971 -0.065117 3.93457 15.04052 1.64138 -0.011426 0.010317 0.020546 3.31862 4.41751 6.51697 0.000539 -0.002836 -0.001922 5.23319 4.39322 1.68730 -0.002026 -0.002660 0.003466 5.84276 15.04076 1.13625 -0.028910 0.028725 0.021431 3.31648 4.39182 1.09678 -0.001558 -0.003751 -0.001604 5.23528 4.43014 7.09496 -0.000462 -0.006312 0.001170 3.36766 18.83204 7.06420 -0.208514 1.315788 0.276951 3.55181 17.32810 6.86935 0.232029 0.438582 -0.036448 6.15448 17.09087 7.81482 0.079190 0.027518 -0.041847 2.76817 17.17646 4.20989 -0.094213 0.139438 -0.168779 4.25700 17.22818 9.49325 -0.014412 0.039078 0.022049 0.99183 16.92982 6.01110 -0.020496 0.006484 -0.095485 3.21793 19.81838 7.30110 -0.177748 -0.667647 0.198068 4.52822 18.91855 5.51285 0.127933 -0.715797 0.001778 ----------------------------------------------------------------------------------- total drift: 0.011387 0.005058 -0.007806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0869586519 eV energy without entropy= -444.0137366067 energy(sigma->0) = -444.06255130 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.723 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.921 0.165 1.792 6 0.711 0.921 0.152 1.784 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.149 1.770 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.629 0.962 0.492 2.082 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.924 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.712 0.920 0.152 1.784 17 0.706 0.919 0.167 1.792 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.693 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.063 1.719 26 0.704 0.918 0.176 1.798 27 0.712 0.919 0.153 1.784 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.712 0.924 0.153 1.789 37 0.704 0.917 0.173 1.794 38 0.726 0.915 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.726 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.627 0.956 0.489 2.071 43 1.237 2.977 0.005 4.220 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.244 2.947 0.010 4.201 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.237 2.968 0.005 4.211 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.121 0.006 0.000 0.127 74 0.993 2.136 0.006 3.136 75 1.472 3.754 0.005 5.232 76 1.475 3.752 0.006 5.233 77 1.474 3.750 0.006 5.230 78 1.472 3.755 0.005 5.232 79 1.475 3.713 0.005 5.194 80 1.495 3.571 0.000 5.067 -------------------------------------------------- tot 61.82 110.40 5.04 177.26 total amount of memory used by VASP MPI-rank0 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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): 825.623 User time (sec): 823.575 System time (sec): 2.048 Elapsed time (sec): 825.689 Maximum memory used (kb): 1590888. Average memory used (kb): N/A Minor page faults: 181534 Major page faults: 0 Voluntary context switches: 8606