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 10:40:00 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 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 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 23 2.36 3 2.36 5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.349 0.657 0.521- 76 1.61 78 1.61 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36 17 0.098 0.540 0.823- 48 1.68 16 2.34 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 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 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.66 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69 43 0.362 0.593 0.519- 11 1.63 26 1.66 44 0.112 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.111 0.596 0.743- 63 0.97 17 1.68 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.842 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.591 0.594 0.743- 42 1.63 37 1.66 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.017 0.622 0.738- 48 0.97 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.726 0.640- 74 1.03 74 0.471 0.685 0.633- 73 1.03 42 1.69 11 1.69 75 0.808 0.672 0.721- 42 1.62 76 0.391 0.680 0.386- 11 1.61 77 0.562 0.681 0.875- 42 1.60 78 0.144 0.670 0.538- 11 1.61 79 0.421 0.793 0.668- 80 1.64 80 0.579 0.796 0.567- 79 1.64 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) 0.847804040 0.306653330 0.063441430 0.848075640 0.385023890 0.444689060 0.097623560 0.306685930 0.193216060 0.098017630 0.382906280 0.318099710 0.853693700 0.540579260 0.434592780 0.103315790 0.537082450 0.308553660 0.849163860 0.457888230 0.065178050 0.844125080 0.228833900 0.441974380 0.099033220 0.458104230 0.193078340 0.094197650 0.228203660 0.314276280 0.348730340 0.657485680 0.521325150 0.847613780 0.307311620 0.564207790 0.849072320 0.383018590 0.938948850 0.097697190 0.307375060 0.693107640 0.098893950 0.385286220 0.812002150 0.849679400 0.536569820 0.949122900 0.097748990 0.539914450 0.823422600 0.849708480 0.463854750 0.562921800 0.844108800 0.228090310 0.942793470 0.098719060 0.463935560 0.692957180 0.094097360 0.228858640 0.815044760 0.347549670 0.306610120 0.063464610 0.348422200 0.384767440 0.444351010 0.597672190 0.306541270 0.192975450 0.598468910 0.382759530 0.317717470 0.355327680 0.538779400 0.432978440 0.605354860 0.536875570 0.307219690 0.348632450 0.457801660 0.065574510 0.344322760 0.228738130 0.441936190 0.599449110 0.457900770 0.192518370 0.594251470 0.228041800 0.313990680 0.347779540 0.307179110 0.564265920 0.348419070 0.382985570 0.939125830 0.597739230 0.307373730 0.693246120 0.598770820 0.385168300 0.812614950 0.347414390 0.536469630 0.949960940 0.597070730 0.538915090 0.824502590 0.349200170 0.463193880 0.563710170 0.343956020 0.228053840 0.942855190 0.599591590 0.463549320 0.692573730 0.594047090 0.228857020 0.815161340 0.603624500 0.658361990 0.740532420 0.362313420 0.593129650 0.518687080 0.111604390 0.589506470 0.212890460 0.333258970 0.177607610 0.541611420 0.083129920 0.176548190 0.216060760 0.360609260 0.588599310 0.045981460 0.110832400 0.596188130 0.742609930 0.333086870 0.176419480 0.041106550 0.083312900 0.177852080 0.715005380 0.842323070 0.595811400 0.516966870 0.613881680 0.588668360 0.210038000 0.833274300 0.177772710 0.541839100 0.583330560 0.176350770 0.215871030 0.862094270 0.589083290 0.044316640 0.591298770 0.594163340 0.742602600 0.833352770 0.176468510 0.041100000 0.583228020 0.177885900 0.715047290 0.011748750 0.593085430 0.152585750 0.932571930 0.174524210 0.602050170 0.182143820 0.173076100 0.155876130 0.261095390 0.593138560 0.106172500 0.017463320 0.622231620 0.738296430 0.932221720 0.173143370 0.101482200 0.182649870 0.174526720 0.654886950 0.939713450 0.620868520 0.518962510 0.512413890 0.592797270 0.151110670 0.432447240 0.174352950 0.601878480 0.682232720 0.172958210 0.155545830 0.762044780 0.593045810 0.104713400 0.432140150 0.172988600 0.101281430 0.682570850 0.174617190 0.654895730 0.458454990 0.725891120 0.640364590 0.471169690 0.685438450 0.633368010 0.807957200 0.672124710 0.721124710 0.390773210 0.680293540 0.386185030 0.561888180 0.681022620 0.874848420 0.143925460 0.670482500 0.537741550 0.420655520 0.793168340 0.668414780 0.578644700 0.796018230 0.566501830 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) 0.84780404 0.30665333 0.06344143 0.84807564 0.38502389 0.44468906 0.09762356 0.30668593 0.19321606 0.09801763 0.38290628 0.31809971 0.85369370 0.54057926 0.43459278 0.10331579 0.53708245 0.30855366 0.84916386 0.45788823 0.06517805 0.84412508 0.22883390 0.44197438 0.09903322 0.45810423 0.19307834 0.09419765 0.22820366 0.31427628 0.34873034 0.65748568 0.52132515 0.84761378 0.30731162 0.56420779 0.84907232 0.38301859 0.93894885 0.09769719 0.30737506 0.69310764 0.09889395 0.38528622 0.81200215 0.84967940 0.53656982 0.94912290 0.09774899 0.53991445 0.82342260 0.84970848 0.46385475 0.56292180 0.84410880 0.22809031 0.94279347 0.09871906 0.46393556 0.69295718 0.09409736 0.22885864 0.81504476 0.34754967 0.30661012 0.06346461 0.34842220 0.38476744 0.44435101 0.59767219 0.30654127 0.19297545 0.59846891 0.38275953 0.31771747 0.35532768 0.53877940 0.43297844 0.60535486 0.53687557 0.30721969 0.34863245 0.45780166 0.06557451 0.34432276 0.22873813 0.44193619 0.59944911 0.45790077 0.19251837 0.59425147 0.22804180 0.31399068 0.34777954 0.30717911 0.56426592 0.34841907 0.38298557 0.93912583 0.59773923 0.30737373 0.69324612 0.59877082 0.38516830 0.81261495 0.34741439 0.53646963 0.94996094 0.59707073 0.53891509 0.82450259 0.34920017 0.46319388 0.56371017 0.34395602 0.22805384 0.94285519 0.59959159 0.46354932 0.69257373 0.59404709 0.22885702 0.81516134 0.60362450 0.65836199 0.74053242 0.36231342 0.59312965 0.51868708 0.11160439 0.58950647 0.21289046 0.33325897 0.17760761 0.54161142 0.08312992 0.17654819 0.21606076 0.36060926 0.58859931 0.04598146 0.11083240 0.59618813 0.74260993 0.33308687 0.17641948 0.04110655 0.08331290 0.17785208 0.71500538 0.84232307 0.59581140 0.51696687 0.61388168 0.58866836 0.21003800 0.83327430 0.17777271 0.54183910 0.58333056 0.17635077 0.21587103 0.86209427 0.58908329 0.04431664 0.59129877 0.59416334 0.74260260 0.83335277 0.17646851 0.04110000 0.58322802 0.17788590 0.71504729 0.01174875 0.59308543 0.15258575 0.93257193 0.17452421 0.60205017 0.18214382 0.17307610 0.15587613 0.26109539 0.59313856 0.10617250 0.01746332 0.62223162 0.73829643 0.93222172 0.17314337 0.10148220 0.18264987 0.17452672 0.65488695 0.93971345 0.62086852 0.51896251 0.51241389 0.59279727 0.15111067 0.43244724 0.17435295 0.60187848 0.68223272 0.17295821 0.15554583 0.76204478 0.59304581 0.10471340 0.43214015 0.17298860 0.10128143 0.68257085 0.17461719 0.65489573 0.45845499 0.72589112 0.64036459 0.47116969 0.68543845 0.63336801 0.80795720 0.67212471 0.72112471 0.39077321 0.68029354 0.38618503 0.56188818 0.68102262 0.87484842 0.14392546 0.67048250 0.53774155 0.42065552 0.79316834 0.66841478 0.57864470 0.79601823 0.56650183 position of ions in cartesian coordinates (Angst): 6.49680714 7.76636357 0.68753127 6.49888844 9.75119204 4.81921096 0.74809910 7.76718920 2.09393268 0.75111890 9.69756103 3.44732926 6.54194019 13.69081845 4.70979495 0.79171923 13.60225755 3.34387624 6.50722758 11.59656889 0.70635147 6.46861490 5.79549312 4.78979127 0.75890147 11.60203935 2.09244017 0.72184601 5.77953153 3.40589376 2.67235547 16.65161383 5.64973620 6.49534916 7.78303555 6.11446651 6.50652610 9.70040541 10.17563281 0.74866334 7.78464224 7.51138770 0.75783423 9.75783586 8.79987842 6.51117821 13.58927458 10.28589164 0.74906029 13.67398134 8.92364481 6.51140105 11.74767817 6.10052991 6.46849015 5.77666081 10.21729796 0.75649403 11.74972478 7.50975713 0.72107748 5.79611969 8.83285198 2.66330788 7.76526922 0.68778248 2.66999416 9.74469714 4.81554743 4.58002176 7.76352551 2.09132513 4.58612710 9.69384441 3.44318683 2.72291154 13.64523484 4.69229993 4.63889483 13.59701806 3.32941966 2.67160533 11.59437640 0.71064801 2.63857974 5.79306763 4.78937739 4.59363847 11.59688648 2.08637163 4.55380844 5.77543224 3.40279864 2.66506939 7.77967958 6.11509648 2.66997018 9.69956914 10.17755079 4.58053549 7.78460856 7.51288845 4.58844067 9.75484940 8.80651949 2.66227121 13.58673714 10.29497370 4.57541271 13.64867135 8.93534894 2.67595582 11.73094084 6.10907368 2.63576938 5.77573716 10.21796684 4.59473031 11.73994279 7.50560158 4.55224226 5.79607866 8.83411538 4.62563491 16.67380743 8.02534237 2.77644397 15.02172014 5.62114674 0.85523560 14.92995876 2.30714927 2.55379681 4.49812585 5.86958378 0.63703289 4.47129477 2.34150663 2.76338482 14.90698384 0.49831304 0.84931976 15.09917982 8.04785689 2.55247799 4.46803503 0.44548237 0.63843508 4.50431735 7.74869920 6.45480592 15.08963868 5.60250438 4.70423670 14.90873262 2.27623642 6.38546429 4.50230721 5.87205120 4.47012041 4.46629487 2.33945048 6.60631460 14.91924122 0.48027095 4.53118160 15.04789958 8.04777745 6.38606561 4.46927678 0.44541139 4.46933464 4.50517388 7.74915339 0.09003185 15.02060022 1.65361145 7.14639196 4.42003505 6.52457423 1.39578631 4.38335992 1.68927015 2.00080008 15.02194580 1.15061899 0.13382317 15.75876245 8.00111037 7.14370826 4.38506362 1.09978899 1.39966422 4.42009862 7.09718015 7.20111814 15.72424031 5.62413165 3.92667888 15.01330222 1.63762562 3.31388644 4.41569768 6.52271358 5.22801756 4.38037422 1.68569060 5.83962535 15.01959679 1.13480634 3.31153318 4.38114388 1.09761319 5.23060868 4.42238988 7.09727530 3.51318643 18.38406368 6.93979756 3.61062045 17.35955127 6.86397380 6.19145682 17.02236483 7.81501597 2.99453419 17.22925025 4.18518758 4.30580531 17.24771508 9.48095979 1.10291519 16.98077389 5.82764499 3.22352532 20.08794001 7.24378476 4.43421220 20.16011690 6.13932762 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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 2351 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2087258E+04 (-0.1160525E+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 = 21688.06832654 -Hartree energ DENC = -35873.85061424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60374676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00198157 eigenvalues EBANDS = -536.65283902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.25795450 eV energy without entropy = 2087.25597293 energy(sigma->0) = 2087.25729398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2228168E+04 (-0.2140844E+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 = 21688.06832654 -Hartree energ DENC = -35873.85061424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60374676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00658207 eigenvalues EBANDS = -2764.82588570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.91049167 eV energy without entropy = -140.91707374 energy(sigma->0) = -140.91268569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3209455E+03 (-0.3171232E+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 = 21688.06832654 -Hartree energ DENC = -35873.85061424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60374676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00117316 eigenvalues EBANDS = -3085.76595988 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.85597476 eV energy without entropy = -461.85714793 energy(sigma->0) = -461.85636582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1367723E+02 (-0.1347161E+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 = 21688.06832654 -Hartree energ DENC = -35873.85061424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60374676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02346565 eigenvalues EBANDS = -3099.41855236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.53320605 eV energy without entropy = -475.50974041 energy(sigma->0) = -475.52538417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4974048E+00 (-0.4970494E+00) number of electron 325.9999769 magnetization augmentation part 12.3526939 magnetization Broyden mixing: rms(total) = 0.43322E+01 rms(broyden)= 0.43292E+01 rms(prec ) = 0.45393E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -35873.85061424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60374676 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02562942 eigenvalues EBANDS = -3099.91379341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.03061087 eV energy without entropy = -476.00498145 energy(sigma->0) = -476.02206773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1868020E+02 (-0.2013943E+02) number of electron 325.9999802 magnetization augmentation part 7.8729036 magnetization Broyden mixing: rms(total) = 0.41087E+01 rms(broyden)= 0.41068E+01 rms(prec ) = 0.45072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5383 0.5383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36257.54191994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.96595533 PAW double counting = 19933.47316301 -19265.09558100 entropy T*S EENTRO = 0.02415683 eigenvalues EBANDS = -2718.12639083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.35041585 eV energy without entropy = -457.37457268 energy(sigma->0) = -457.35846813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.6891938E+01 (-0.4276384E+01) number of electron 325.9999804 magnetization augmentation part 9.4187554 magnetization Broyden mixing: rms(total) = 0.20055E+01 rms(broyden)= 0.20030E+01 rms(prec ) = 0.21042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7691 1.1519 0.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36299.97878641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.34340915 PAW double counting = 23540.44323759 -22870.01145716 entropy T*S EENTRO = -0.02982869 eigenvalues EBANDS = -2669.17525320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.45847797 eV energy without entropy = -450.42864928 energy(sigma->0) = -450.44853508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4571776E+01 (-0.8077710E+00) number of electron 325.9999802 magnetization augmentation part 9.5137040 magnetization Broyden mixing: rms(total) = 0.11463E+01 rms(broyden)= 0.11461E+01 rms(prec ) = 0.12458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 0.4237 0.9380 1.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36344.19463983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.90168200 PAW double counting = 28960.90558101 -28291.24770250 entropy T*S EENTRO = -0.02576233 eigenvalues EBANDS = -2624.17606063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88670153 eV energy without entropy = -445.86093921 energy(sigma->0) = -445.87811409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2036 total energy-change (2. order) :-0.3976986E+00 (-0.1698274E+01) number of electron 325.9999784 magnetization augmentation part 8.8977974 magnetization Broyden mixing: rms(total) = 0.97600E+00 rms(broyden)= 0.96839E+00 rms(prec ) = 0.10134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 2.0013 0.9654 0.3932 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36381.05025057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.33174224 PAW double counting = 34668.82426579 -34000.25392469 entropy T*S EENTRO = 0.02896579 eigenvalues EBANDS = -2593.11539947 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28440015 eV energy without entropy = -446.31336594 energy(sigma->0) = -446.29405542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4807500E+00 (-0.1533849E+00) number of electron 325.9999786 magnetization augmentation part 8.8999597 magnetization Broyden mixing: rms(total) = 0.84999E+00 rms(broyden)= 0.84961E+00 rms(prec ) = 0.88677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 1.8566 0.9592 0.4327 0.7367 0.7367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36381.37943198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47409885 PAW double counting = 34804.61900643 -34135.85085396 entropy T*S EENTRO = 0.03368309 eigenvalues EBANDS = -2592.65035333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80365014 eV energy without entropy = -445.83733323 energy(sigma->0) = -445.81487784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.7320020E+00 (-0.5120748E-01) number of electron 325.9999787 magnetization augmentation part 8.9279101 magnetization Broyden mixing: rms(total) = 0.64392E+00 rms(broyden)= 0.64388E+00 rms(prec ) = 0.68499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 2.1050 2.1050 0.4434 1.0159 0.8923 0.6572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36375.14107144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99474468 PAW double counting = 34169.24463516 -33499.97855401 entropy T*S EENTRO = 0.00336640 eigenvalues EBANDS = -2598.14496963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07164809 eV energy without entropy = -445.07501450 energy(sigma->0) = -445.07277023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.2816226E+00 (-0.5615283E+00) number of electron 325.9999806 magnetization augmentation part 9.7277140 magnetization Broyden mixing: rms(total) = 0.14077E+01 rms(broyden)= 0.13976E+01 rms(prec ) = 0.15299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 2.2275 1.2656 1.1039 0.8172 0.8172 0.4203 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36381.75650831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.85919526 PAW double counting = 33740.34949092 -33070.39782472 entropy T*S EENTRO = -0.00106060 eigenvalues EBANDS = -2592.35676399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35327069 eV energy without entropy = -445.35221009 energy(sigma->0) = -445.35291715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1026709E+01 (-0.7244802E-01) number of electron 325.9999787 magnetization augmentation part 9.0044860 magnetization Broyden mixing: rms(total) = 0.35154E+00 rms(broyden)= 0.32241E+00 rms(prec ) = 0.36608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 2.4325 1.1886 1.1886 0.8489 0.8489 0.8632 0.4365 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36381.16560167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77529193 PAW double counting = 34442.03680974 -33772.37001078 entropy T*S EENTRO = 0.02039368 eigenvalues EBANDS = -2592.57364583 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32656217 eV energy without entropy = -444.34695586 energy(sigma->0) = -444.33336007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9672388E-01 (-0.1786188E-01) number of electron 325.9999789 magnetization augmentation part 9.0193403 magnetization Broyden mixing: rms(total) = 0.24125E+00 rms(broyden)= 0.24061E+00 rms(prec ) = 0.27349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 2.3995 1.1552 1.1552 0.9856 0.9856 0.8732 0.4281 0.5530 0.2954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36386.73352879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90469285 PAW double counting = 34679.79517758 -34010.19637631 entropy T*S EENTRO = -0.00947754 eigenvalues EBANDS = -2587.13397460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42328605 eV energy without entropy = -444.41380851 energy(sigma->0) = -444.42012687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.4114395E-01 (-0.1720244E-02) number of electron 325.9999790 magnetization augmentation part 9.0780286 magnetization Broyden mixing: rms(total) = 0.13663E+00 rms(broyden)= 0.13637E+00 rms(prec ) = 0.15632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 2.3847 1.2668 1.2668 1.0338 1.0338 0.7983 0.6120 0.6120 0.4347 0.2840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36389.14891048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91947777 PAW double counting = 34708.29520169 -34038.68034893 entropy T*S EENTRO = -0.02702034 eigenvalues EBANDS = -2584.69074256 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38214210 eV energy without entropy = -444.35512176 energy(sigma->0) = -444.37313532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.4018281E-02 (-0.5445189E-03) number of electron 325.9999791 magnetization augmentation part 9.1213345 magnetization Broyden mixing: rms(total) = 0.58176E-01 rms(broyden)= 0.57125E-01 rms(prec ) = 0.66120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0552 2.4290 1.5919 1.5919 1.0529 1.0529 0.8470 0.8470 0.8391 0.4333 0.6363 0.2855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36391.17647210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93602319 PAW double counting = 34713.76274779 -34044.14010361 entropy T*S EENTRO = -0.02732018 eigenvalues EBANDS = -2582.68319967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37812382 eV energy without entropy = -444.35080364 energy(sigma->0) = -444.36901709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.9166578E-02 (-0.9249377E-03) number of electron 325.9999791 magnetization augmentation part 9.1002537 magnetization Broyden mixing: rms(total) = 0.86965E-01 rms(broyden)= 0.86953E-01 rms(prec ) = 0.99730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 2.6427 2.0290 1.4588 1.4588 0.9023 0.9023 0.8077 0.8077 0.6969 0.6969 0.4337 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36394.62014480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05809072 PAW double counting = 34797.95606075 -34128.36287837 entropy T*S EENTRO = -0.02632677 eigenvalues EBANDS = -2579.34229268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38729040 eV energy without entropy = -444.36096363 energy(sigma->0) = -444.37851481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2707770E-02 (-0.6759269E-02) number of electron 325.9999792 magnetization augmentation part 9.1388617 magnetization Broyden mixing: rms(total) = 0.21830E-01 rms(broyden)= 0.18853E-01 rms(prec ) = 0.20102E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 2.5450 2.5450 1.2696 1.2696 0.9685 0.9685 0.9275 0.9275 0.6587 0.6587 0.4342 0.2851 0.4847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36399.40725768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15657174 PAW double counting = 34866.26992655 -34196.68341906 entropy T*S EENTRO = -0.01905631 eigenvalues EBANDS = -2574.65154861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38458263 eV energy without entropy = -444.36552632 energy(sigma->0) = -444.37823053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.5537750E-02 (-0.1901462E-03) number of electron 325.9999792 magnetization augmentation part 9.1448407 magnetization Broyden mixing: rms(total) = 0.20924E-01 rms(broyden)= 0.20747E-01 rms(prec ) = 0.22720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 2.6033 2.3782 1.1277 1.1277 1.2128 1.2128 0.8601 0.8601 0.6290 0.6290 0.6387 0.6387 0.4337 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36399.92603098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14170860 PAW double counting = 34848.81121718 -34179.22278872 entropy T*S EENTRO = -0.01888106 eigenvalues EBANDS = -2574.12554614 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39012038 eV energy without entropy = -444.37123932 energy(sigma->0) = -444.38382669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2844521E-03 (-0.9875214E-04) number of electron 325.9999792 magnetization augmentation part 9.1449427 magnetization Broyden mixing: rms(total) = 0.13250E-01 rms(broyden)= 0.13248E-01 rms(prec ) = 0.14821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 2.6414 1.9001 1.6477 1.6477 1.0773 1.0773 1.0012 1.0012 0.8887 0.8887 0.6810 0.6810 0.4337 0.6083 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36400.42312654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15220865 PAW double counting = 34847.83338957 -34178.24840353 entropy T*S EENTRO = -0.01903590 eigenvalues EBANDS = -2573.63563782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39040483 eV energy without entropy = -444.37136893 energy(sigma->0) = -444.38405953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) :-0.1134896E-02 (-0.3782585E-04) number of electron 325.9999792 magnetization augmentation part 9.1381143 magnetization Broyden mixing: rms(total) = 0.82566E-02 rms(broyden)= 0.81464E-02 rms(prec ) = 0.86616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 2.7822 2.4801 1.9560 1.9560 1.0910 1.0910 0.9251 0.9251 0.8725 0.8725 0.8458 0.7100 0.7100 0.4337 0.6338 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36401.50617346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18009280 PAW double counting = 34841.04168987 -34171.45840369 entropy T*S EENTRO = -0.01965978 eigenvalues EBANDS = -2572.57928621 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39153973 eV energy without entropy = -444.37187994 energy(sigma->0) = -444.38498646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1253670E-02 (-0.4238539E-04) number of electron 325.9999792 magnetization augmentation part 9.1421262 magnetization Broyden mixing: rms(total) = 0.68221E-02 rms(broyden)= 0.67907E-02 rms(prec ) = 0.77817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1570 2.9913 2.5890 1.9475 1.9475 0.9109 0.9109 1.0269 1.0269 0.9613 0.9613 0.9811 0.7033 0.7033 0.4337 0.6542 0.6354 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36402.16464689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17541058 PAW double counting = 34811.36998634 -34141.77596522 entropy T*S EENTRO = -0.01909867 eigenvalues EBANDS = -2571.92868028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39279340 eV energy without entropy = -444.37369473 energy(sigma->0) = -444.38642717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.3205909E-03 (-0.1145164E-04) number of electron 325.9999792 magnetization augmentation part 9.1435758 magnetization Broyden mixing: rms(total) = 0.71693E-02 rms(broyden)= 0.71680E-02 rms(prec ) = 0.81144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 3.1514 2.5398 1.9231 1.9231 0.9958 0.9958 1.1138 1.1138 1.0533 0.9276 0.9276 0.6984 0.6984 0.7067 0.7067 0.4337 0.6232 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36402.28676308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16757651 PAW double counting = 34800.52795468 -34130.93026855 entropy T*S EENTRO = -0.01906065 eigenvalues EBANDS = -2571.80275363 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39311399 eV energy without entropy = -444.37405334 energy(sigma->0) = -444.38676044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.4266393E-03 (-0.1695828E-04) number of electron 325.9999792 magnetization augmentation part 9.1443466 magnetization Broyden mixing: rms(total) = 0.70649E-02 rms(broyden)= 0.70642E-02 rms(prec ) = 0.78619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 3.1281 2.6038 1.8276 1.8276 1.3273 1.1167 1.1167 0.9930 0.9930 0.8174 0.8174 0.9139 0.9139 0.7132 0.7132 0.2852 0.4337 0.6840 0.6270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36402.54904329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16497011 PAW double counting = 34796.21275307 -34126.61298280 entropy T*S EENTRO = -0.01910752 eigenvalues EBANDS = -2571.54033095 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39354063 eV energy without entropy = -444.37443311 energy(sigma->0) = -444.38717145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1765023E-03 (-0.1677269E-05) number of electron 325.9999792 magnetization augmentation part 9.1427538 magnetization Broyden mixing: rms(total) = 0.37579E-02 rms(broyden)= 0.37372E-02 rms(prec ) = 0.41403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 3.7694 2.4863 2.2690 2.0952 2.0952 1.2782 1.2782 0.9538 0.9538 0.8993 0.8993 0.8788 0.8788 0.7055 0.7055 0.7754 0.7754 0.4337 0.6233 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36402.67549069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16584337 PAW double counting = 34795.59278538 -34125.99281604 entropy T*S EENTRO = -0.01932224 eigenvalues EBANDS = -2571.41491766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39371713 eV energy without entropy = -444.37439489 energy(sigma->0) = -444.38727638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.4804356E-03 (-0.1146657E-04) number of electron 325.9999792 magnetization augmentation part 9.1415197 magnetization Broyden mixing: rms(total) = 0.17073E-02 rms(broyden)= 0.16642E-02 rms(prec ) = 0.17476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2553 4.3394 2.6510 2.1496 2.1496 2.1434 1.2330 1.2330 0.9586 0.9586 0.9064 0.9064 0.2852 0.8720 0.8720 0.4337 0.7112 0.7112 0.8030 0.8030 0.6209 0.6209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36403.06892326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16787251 PAW double counting = 34795.02715886 -34125.42479438 entropy T*S EENTRO = -0.01953040 eigenvalues EBANDS = -2571.02618165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39419756 eV energy without entropy = -444.37466717 energy(sigma->0) = -444.38768743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.7710627E-04 (-0.1915697E-05) number of electron 325.9999792 magnetization augmentation part 9.1415083 magnetization Broyden mixing: rms(total) = 0.15505E-02 rms(broyden)= 0.15501E-02 rms(prec ) = 0.16090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 4.2984 2.6518 2.6518 2.0340 2.0340 1.2001 1.2001 1.0020 1.0020 1.0232 1.0232 0.9042 0.9042 0.2852 0.4337 0.7034 0.7034 0.8652 0.7322 0.7322 0.7063 0.6220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36403.17972656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16916086 PAW double counting = 34796.00654616 -34126.40471929 entropy T*S EENTRO = -0.01951428 eigenvalues EBANDS = -2570.91622230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39427467 eV energy without entropy = -444.37476039 energy(sigma->0) = -444.38776991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3365046E-04 (-0.6379652E-06) number of electron 325.9999792 magnetization augmentation part 9.1411883 magnetization Broyden mixing: rms(total) = 0.11834E-02 rms(broyden)= 0.11828E-02 rms(prec ) = 0.12223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 4.9139 2.7429 2.7429 1.9612 1.9612 1.4419 1.4419 1.2810 0.9584 0.9584 0.9355 0.9355 0.8892 0.8892 0.2852 0.4337 0.8989 0.8989 0.7081 0.7081 0.6265 0.7075 0.7075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36403.24380631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17144079 PAW double counting = 34798.64339234 -34129.04258323 entropy T*S EENTRO = -0.01954020 eigenvalues EBANDS = -2570.85341245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39430832 eV energy without entropy = -444.37476812 energy(sigma->0) = -444.38779492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.3917283E-04 (-0.7402789E-06) number of electron 325.9999792 magnetization augmentation part 9.1405237 magnetization Broyden mixing: rms(total) = 0.94482E-03 rms(broyden)= 0.94155E-03 rms(prec ) = 0.10179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 6.2694 2.7502 2.7502 2.3087 2.0041 2.0041 1.2631 1.2631 0.9649 0.9649 1.0728 1.0728 0.8985 0.8985 0.2852 0.4337 0.7064 0.7064 0.8595 0.8595 0.7585 0.7585 0.6247 0.6987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36403.35685345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17468304 PAW double counting = 34802.51755790 -34132.91847787 entropy T*S EENTRO = -0.01959280 eigenvalues EBANDS = -2570.74186506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39434749 eV energy without entropy = -444.37475469 energy(sigma->0) = -444.38781656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2100796E-04 (-0.4091955E-06) number of electron 325.9999792 magnetization augmentation part 9.1407593 magnetization Broyden mixing: rms(total) = 0.33877E-03 rms(broyden)= 0.33007E-03 rms(prec ) = 0.36463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 6.5876 2.6269 2.6269 2.3865 2.0257 2.0257 1.2882 1.2882 0.9718 0.9718 1.1380 1.1380 0.9022 0.9022 0.2852 0.4337 0.8719 0.8719 0.7071 0.7071 0.8296 0.8296 0.6251 0.7278 0.7009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36403.41648135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17542156 PAW double counting = 34803.62702960 -34134.02829258 entropy T*S EENTRO = -0.01953298 eigenvalues EBANDS = -2570.68271350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39436850 eV energy without entropy = -444.37483553 energy(sigma->0) = -444.38785751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.7265618E-05 (-0.4127636E-06) number of electron 325.9999792 magnetization augmentation part 9.1407593 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21688.06832654 -Hartree energ DENC = -36403.42080321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17525379 PAW double counting = 34803.36506891 -34133.76624595 entropy T*S EENTRO = -0.01955340 eigenvalues EBANDS = -2570.67829665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39437577 eV energy without entropy = -444.37482236 energy(sigma->0) = -444.38785797 -------------------------------------------------------------------------------------------------------- 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 -89.6078 2 -89.6577 3 -89.6090 4 -89.6224 5 -89.7453 6 -89.7668 7 -89.4805 8 -89.9519 9 -89.4890 10 -89.9439 11 -90.5543 12 -89.5829 13 -89.6241 14 -89.5839 15 -89.6609 16 -89.7386 17 -89.7463 18 -89.5969 19 -89.9424 20 -89.6018 21 -89.9509 22 -89.6063 23 -89.6645 24 -89.6076 25 -89.6194 26 -89.8971 27 -89.7237 28 -89.4618 29 -89.9536 30 -89.4649 31 -89.9452 32 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----------------------------------------------------------------------------------- 6.49681 7.76636 0.68753 -0.000113 0.000014 -0.005814 6.49889 9.75119 4.81921 0.000319 -0.004358 0.008357 0.74810 7.76719 2.09393 0.001595 -0.000375 0.006136 0.75112 9.69756 3.44733 -0.002806 -0.000527 -0.004968 6.54194 13.69082 4.70979 -0.007853 0.095451 0.066670 0.79172 13.60226 3.34388 -0.001667 0.007242 -0.006415 6.50723 11.59657 0.70635 -0.001085 0.000018 -0.006440 6.46861 5.79549 4.78979 0.003056 -0.002824 0.005596 0.75890 11.60204 2.09244 0.001984 0.002529 0.001452 0.72185 5.77953 3.40589 0.000708 -0.005126 -0.006967 2.67236 16.65161 5.64974 -0.056664 -0.031946 -0.329039 6.49535 7.78304 6.11447 0.002384 -0.001146 -0.005223 6.50653 9.70041 10.17563 -0.000945 -0.000054 0.008566 0.74866 7.78464 7.51139 0.002106 -0.001576 0.005823 0.75783 9.75784 8.79988 0.000636 -0.010273 -0.009360 6.51118 13.58927 10.28589 -0.055683 0.031351 0.042317 0.74906 13.67398 8.92364 0.026693 0.523941 -0.318338 6.51140 11.74768 6.10053 -0.002053 -0.000434 -0.000235 6.46849 5.77666 10.21730 0.001050 -0.004140 0.002145 0.75649 11.74972 7.50976 -0.006366 -0.020774 0.008144 0.72108 5.79612 8.83285 0.000267 -0.004183 -0.005987 2.66331 7.76527 0.68778 0.001435 -0.001235 -0.005616 2.66999 9.74470 4.81555 -0.003711 -0.000238 0.008778 4.58002 7.76353 2.09133 0.000445 -0.000982 0.006617 4.58613 9.69384 3.44319 -0.000216 -0.000658 -0.001966 2.72291 13.64523 4.69230 0.014345 0.183873 0.103028 4.63889 13.59702 3.32942 -0.002863 0.009021 -0.022599 2.67161 11.59438 0.71065 0.004291 0.002380 -0.002530 2.63858 5.79307 4.78938 0.001557 -0.002518 0.006043 4.59364 11.59689 2.08637 0.003077 -0.007080 -0.005753 4.55381 5.77543 3.40280 0.001610 -0.000480 -0.004654 2.66507 7.77968 6.11510 0.001104 -0.000197 -0.007276 2.66997 9.69957 10.17755 -0.000721 0.002463 0.010666 4.58054 7.78461 7.51289 0.000851 0.000035 0.006416 4.58844 9.75485 8.80652 -0.001490 0.000425 -0.009115 2.66227 13.58674 10.29497 0.019604 0.023816 0.037121 4.57541 13.64867 8.93535 -0.017839 0.112878 -0.074119 2.67596 11.73094 6.10907 -0.000411 0.011270 0.005581 2.63577 5.77574 10.21797 0.001401 -0.004784 0.002398 4.59473 11.73994 7.50560 0.002012 0.006385 0.013379 4.55224 5.79608 8.83412 -0.000380 -0.004646 -0.005849 4.62563 16.67381 8.02534 0.186349 -0.044004 0.102240 2.77644 15.02172 5.62115 0.109693 0.070282 -0.078562 0.85524 14.92996 2.30715 -0.015307 -0.006681 -0.000219 2.55380 4.49813 5.86958 0.005661 0.006258 -0.001205 0.63703 4.47129 2.34151 0.003775 0.003723 -0.000816 2.76338 14.90698 0.49831 -0.004926 -0.028916 -0.010268 0.84932 15.09918 8.04786 0.204783 -0.516858 0.198868 2.55248 4.46804 0.44548 0.002943 0.003338 -0.000510 0.63844 4.50432 7.74870 0.003747 0.003346 0.001241 6.45481 15.08964 5.60250 0.019394 -0.049271 -0.050014 4.70424 14.90873 2.27624 -0.025731 -0.006841 0.017324 6.38546 4.50231 5.87205 0.004326 0.004593 -0.001817 4.47012 4.46629 2.33945 0.003237 0.007590 0.001841 6.60631 14.91924 0.48027 -0.002243 -0.019486 -0.005500 4.53118 15.04790 8.04778 -0.025675 -0.041724 0.027922 6.38607 4.46928 0.44541 0.003105 0.006053 -0.000720 4.46933 4.50517 7.74915 0.004423 0.002563 0.000793 0.09003 15.02060 1.65361 0.007335 -0.001677 0.008388 7.14639 4.42004 6.52457 -0.001954 -0.001463 -0.004415 1.39579 4.38336 1.68927 -0.001346 0.000335 0.001947 2.00080 15.02195 1.15062 0.011472 -0.001035 -0.012788 0.13382 15.75876 8.00111 -0.212672 0.026950 0.095726 7.14371 4.38506 1.09979 -0.000644 -0.000615 -0.004668 1.39966 4.42010 7.09718 -0.001053 -0.001440 0.002126 7.20112 15.72424 5.62413 -0.021046 -0.032403 -0.025738 3.92668 15.01330 1.63763 0.014270 -0.000999 0.018527 3.31389 4.41570 6.52271 0.000368 -0.000038 -0.003828 5.22802 4.38037 1.68569 -0.001309 0.000901 0.005368 5.83963 15.01960 1.13481 0.006787 0.005071 -0.012099 3.31153 4.38114 1.09761 -0.001208 -0.000358 -0.001733 5.23061 4.42239 7.09728 -0.000499 -0.002167 0.003170 3.51319 18.38406 6.93980 -0.039910 0.379690 0.024859 3.61062 17.35955 6.86397 -0.007784 -0.707360 -0.103600 6.19146 17.02236 7.81502 -0.062901 -0.007551 0.006846 2.99453 17.22925 4.18519 0.036215 -0.140349 0.305491 4.30581 17.24772 9.48096 -0.006755 0.009070 0.003340 1.10292 16.98077 5.82764 -0.155510 0.058945 0.001559 3.22353 20.08794 7.24378 0.118820 0.048377 -0.117508 4.43421 20.16012 6.13933 -0.087891 0.071613 0.091459 ----------------------------------------------------------------------------------- total drift: -0.013282 -0.062621 -0.025654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3943757671 eV energy without entropy= -444.3748223626 energy(sigma->0) = -444.38785797 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.723 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.924 0.162 1.790 6 0.709 0.928 0.151 1.788 7 0.725 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.771 11 0.627 0.948 0.476 2.051 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.930 0.151 1.790 17 0.704 0.918 0.156 1.779 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.056 1.701 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.915 0.162 1.781 27 0.709 0.929 0.152 1.790 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.941 0.059 1.726 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.709 0.929 0.152 1.790 37 0.704 0.915 0.164 1.782 38 0.724 0.921 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.953 0.483 2.063 43 1.235 2.969 0.005 4.210 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.243 2.939 0.010 4.191 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 4.193 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.932 0.009 4.189 56 1.235 2.974 0.005 4.214 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 0.137 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 0.147 0.006 0.000 0.153 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.147 0.004 0.000 0.151 74 0.959 2.268 0.008 3.235 75 1.472 3.753 0.005 5.230 76 1.474 3.746 0.006 5.226 77 1.474 3.750 0.006 5.230 78 1.472 3.756 0.005 5.233 79 1.503 3.556 0.004 5.063 80 1.505 3.543 0.003 5.052 -------------------------------------------------- tot 61.82 110.36 4.98 177.16 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 849.568 User time (sec): 847.624 System time (sec): 1.944 Elapsed time (sec): 849.907 Maximum memory used (kb): 1595088. Average memory used (kb): N/A Minor page faults: 187058 Major page faults: 0 Voluntary context switches: 10718