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 12:05:26 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 0.849 0.385 0.445- 12 2.35 25 2.36 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.857 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 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 2.35 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 0.337 0.658 0.525- 76 1.59 78 1.63 43 1.66 74 1.70 12 0.849 0.308 0.564- 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 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.849 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37 17 0.099 0.541 0.824- 48 1.64 16 2.35 36 2.37 20 2.41 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.41 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- 32 2.35 25 2.36 4 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 0.599 0.383 0.318- 30 2.33 24 2.36 23 2.36 2 2.36 26 0.353 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36 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 10 2.37 31 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.33 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 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.660 0.742- 77 1.60 75 1.60 56 1.65 74 1.71 43 0.354 0.593 0.521- 26 1.65 11 1.66 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.124 0.598 0.757- 63 1.01 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.615 0.590 0.210- 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 0.593 0.595 0.743- 37 1.65 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 0.041 0.626 0.725- 48 1.01 64 0.933 0.174 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.524- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.445 0.741 0.647- 79 1.12 74 0.463 0.687 0.636- 11 1.70 42 1.71 75 0.804 0.675 0.721- 42 1.60 76 0.356 0.679 0.387- 11 1.59 77 0.553 0.681 0.877- 42 1.60 78 0.132 0.668 0.558- 11 1.63 79 0.427 0.784 0.667- 73 1.12 80 0.577 0.746 0.516- 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) 0.848430290 0.307165300 0.062902160 0.848879610 0.385149310 0.444648290 0.098322600 0.307045350 0.192987340 0.098567170 0.383183280 0.317780200 0.856506630 0.541527280 0.436400190 0.103157080 0.537324170 0.306945690 0.848093890 0.458413420 0.065768590 0.844853040 0.229328700 0.442131880 0.099157420 0.458325570 0.192660790 0.094774630 0.228606910 0.313970150 0.337400340 0.658391030 0.524797250 0.848696250 0.307711240 0.564471820 0.849160510 0.383749910 0.939085460 0.098562220 0.308241990 0.693959380 0.099567600 0.386406690 0.812357130 0.849232170 0.536902920 0.949986980 0.098606590 0.540814730 0.824048940 0.850283830 0.464024320 0.561780740 0.844913230 0.228547360 0.942692600 0.099376770 0.464544780 0.691815380 0.094948970 0.229491290 0.814890520 0.348343180 0.307150310 0.062990520 0.349145490 0.384735700 0.444058600 0.598414030 0.307207590 0.192895470 0.599315620 0.383372930 0.317717610 0.353260200 0.539432450 0.433632380 0.606117850 0.538801230 0.309151300 0.351007810 0.458313290 0.066900940 0.344847350 0.229090410 0.442020860 0.600525170 0.459257090 0.195476830 0.594881660 0.228723290 0.313916740 0.348297970 0.307447920 0.564406130 0.349651040 0.383780220 0.939474430 0.598475580 0.307911890 0.693478150 0.599341060 0.385840210 0.812179420 0.350047090 0.536697580 0.951241950 0.598058990 0.540086150 0.822800640 0.350080400 0.463184680 0.562676460 0.344868100 0.228538080 0.942795860 0.600306000 0.464204020 0.691993010 0.594841070 0.229308320 0.814880660 0.602457040 0.660135300 0.741656170 0.353645740 0.593058630 0.520805780 0.112083160 0.589501210 0.211312540 0.333883340 0.177852570 0.541126100 0.083654890 0.176973140 0.215964600 0.361854410 0.588855050 0.046287030 0.124013440 0.598337540 0.757244970 0.333756350 0.177022220 0.041119320 0.083961360 0.178717800 0.714505120 0.853271370 0.594209070 0.526303060 0.614662250 0.589795780 0.210263460 0.833773300 0.178163230 0.541446350 0.583964800 0.177110570 0.215848990 0.862221030 0.589438290 0.044076790 0.592809120 0.595237960 0.742671010 0.833909690 0.177047470 0.041057010 0.583795610 0.178460040 0.714702420 0.012324880 0.593605220 0.151153580 0.933005960 0.174802780 0.601596970 0.182668230 0.173388410 0.155871590 0.262109010 0.593580820 0.106288430 0.040649570 0.625789620 0.725353160 0.932839160 0.173504290 0.101260550 0.183374640 0.175110710 0.654593420 0.945059480 0.621243700 0.524095700 0.513586650 0.593926890 0.150909660 0.432977540 0.174461940 0.601342520 0.682900750 0.173528090 0.155674290 0.762711130 0.593613200 0.104787620 0.432794010 0.173473090 0.101212200 0.683143030 0.175006990 0.654671220 0.445199580 0.740865250 0.647130290 0.462715880 0.686941770 0.636079900 0.803505360 0.675325980 0.720974910 0.356140400 0.679420880 0.387038920 0.553257210 0.680645460 0.876631350 0.132033540 0.668020510 0.557698780 0.427175540 0.784024610 0.666762010 0.576837780 0.746259320 0.515964060 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) 0.84843029 0.30716530 0.06290216 0.84887961 0.38514931 0.44464829 0.09832260 0.30704535 0.19298734 0.09856717 0.38318328 0.31778020 0.85650663 0.54152728 0.43640019 0.10315708 0.53732417 0.30694569 0.84809389 0.45841342 0.06576859 0.84485304 0.22932870 0.44213188 0.09915742 0.45832557 0.19266079 0.09477463 0.22860691 0.31397015 0.33740034 0.65839103 0.52479725 0.84869625 0.30771124 0.56447182 0.84916051 0.38374991 0.93908546 0.09856222 0.30824199 0.69395938 0.09956760 0.38640669 0.81235713 0.84923217 0.53690292 0.94998698 0.09860659 0.54081473 0.82404894 0.85028383 0.46402432 0.56178074 0.84491323 0.22854736 0.94269260 0.09937677 0.46454478 0.69181538 0.09494897 0.22949129 0.81489052 0.34834318 0.30715031 0.06299052 0.34914549 0.38473570 0.44405860 0.59841403 0.30720759 0.19289547 0.59931562 0.38337293 0.31771761 0.35326020 0.53943245 0.43363238 0.60611785 0.53880123 0.30915130 0.35100781 0.45831329 0.06690094 0.34484735 0.22909041 0.44202086 0.60052517 0.45925709 0.19547683 0.59488166 0.22872329 0.31391674 0.34829797 0.30744792 0.56440613 0.34965104 0.38378022 0.93947443 0.59847558 0.30791189 0.69347815 0.59934106 0.38584021 0.81217942 0.35004709 0.53669758 0.95124195 0.59805899 0.54008615 0.82280064 0.35008040 0.46318468 0.56267646 0.34486810 0.22853808 0.94279586 0.60030600 0.46420402 0.69199301 0.59484107 0.22930832 0.81488066 0.60245704 0.66013530 0.74165617 0.35364574 0.59305863 0.52080578 0.11208316 0.58950121 0.21131254 0.33388334 0.17785257 0.54112610 0.08365489 0.17697314 0.21596460 0.36185441 0.58885505 0.04628703 0.12401344 0.59833754 0.75724497 0.33375635 0.17702222 0.04111932 0.08396136 0.17871780 0.71450512 0.85327137 0.59420907 0.52630306 0.61466225 0.58979578 0.21026346 0.83377330 0.17816323 0.54144635 0.58396480 0.17711057 0.21584899 0.86222103 0.58943829 0.04407679 0.59280912 0.59523796 0.74267101 0.83390969 0.17704747 0.04105701 0.58379561 0.17846004 0.71470242 0.01232488 0.59360522 0.15115358 0.93300596 0.17480278 0.60159697 0.18266823 0.17338841 0.15587159 0.26210901 0.59358082 0.10628843 0.04064957 0.62578962 0.72535316 0.93283916 0.17350429 0.10126055 0.18337464 0.17511071 0.65459342 0.94505948 0.62124370 0.52409570 0.51358665 0.59392689 0.15090966 0.43297754 0.17446194 0.60134252 0.68290075 0.17352809 0.15567429 0.76271113 0.59361320 0.10478762 0.43279401 0.17347309 0.10121220 0.68314303 0.17500699 0.65467122 0.44519958 0.74086525 0.64713029 0.46271588 0.68694177 0.63607990 0.80350536 0.67532598 0.72097491 0.35614040 0.67942088 0.38703892 0.55325721 0.68064546 0.87663135 0.13203354 0.66802051 0.55769878 0.42717554 0.78402461 0.66676201 0.57683778 0.74625932 0.51596406 position of ions in cartesian coordinates (Angst): 6.50160616 7.77932982 0.68168706 6.50504934 9.75436845 4.81876913 0.75345592 7.77629194 2.09145398 0.75533008 9.70457639 3.44386665 6.56349596 13.71482820 4.72938232 0.79050302 13.60837939 3.32645025 6.49902829 11.60986996 0.71275131 6.47419333 5.80802452 4.79149814 0.75985323 11.60764505 2.08791507 0.72626747 5.78974432 3.40257615 2.58553255 16.67454290 5.68736425 6.50364423 7.79315641 6.11732788 6.50720190 9.71892697 10.17711329 0.75529215 7.80659829 7.52061823 0.76299648 9.78621311 8.80372543 6.50775104 13.59771073 10.29525590 0.75563216 13.69678201 8.93043262 6.51581002 11.75197273 6.08816394 6.47465457 5.78823615 10.21620481 0.76153413 11.76515401 7.49738315 0.72760345 5.81214231 8.83118044 2.66938862 7.77895018 0.68264464 2.67553680 9.74389329 4.81237850 4.58570655 7.78040087 2.09045836 4.59261553 9.70937950 3.44318835 2.70706824 13.66177412 4.69938685 4.64474170 13.64578771 3.35035302 2.68980795 11.60733405 0.72502288 2.64259973 5.80198954 4.79029499 4.60188443 11.63123691 2.11843323 4.55863765 5.79269179 3.40199733 2.66904217 7.78648751 6.11661598 2.67941088 9.71969461 10.18132866 4.58617822 7.79823811 7.51540302 4.59281048 9.77186633 8.80179954 2.68244586 13.59251025 10.30885634 4.58298585 13.67832985 8.91690446 2.68270111 11.73070784 6.09787109 2.64275874 5.78800112 10.21732386 4.60020491 11.75652385 7.49930817 4.55832660 5.80750837 8.83107358 4.61668854 16.71871863 8.03752074 2.71002267 15.01992148 5.64410765 0.85890446 14.92982554 2.29004894 2.55858142 4.50432976 5.86432424 0.64105579 4.48205714 2.34046452 2.77292653 14.91346077 0.50162458 0.95032739 15.15361621 8.20646062 2.55760829 4.48330015 0.44562076 0.64340430 4.52624275 7.74327776 6.53870384 15.04905775 5.70368310 4.71021829 14.93728588 2.27867978 6.38928818 4.51219760 5.86779487 4.47498066 4.48553772 2.33921163 6.60728597 14.92823202 0.47767163 4.54275557 15.07511562 8.04851883 6.39033335 4.48393963 0.44494549 4.47368414 4.51971467 7.74541595 0.09444679 15.03376452 1.63809065 7.14971797 4.42709017 6.51966278 1.39980491 4.39126955 1.68922095 2.00856755 15.03314656 1.15187535 0.31150172 15.84887307 7.86084079 7.14843977 4.39420435 1.09738691 1.40521820 4.43488886 7.09399909 7.24208530 15.73374219 5.67976137 3.93566586 15.04191120 1.63544722 3.31795019 4.41845798 6.51690524 5.23313674 4.39480711 1.68708276 5.84473166 15.03396663 1.13561068 3.31654378 4.39341417 1.09686293 5.23499335 4.43226203 7.09484223 3.41160890 18.76330149 7.01311921 3.54583806 17.39762466 6.89336326 6.15734192 17.10344083 7.81339255 2.72913950 17.20714909 4.19444141 4.23966533 17.23816305 9.50028186 1.01178622 16.91842104 6.04392668 3.27348888 19.85636408 7.22587326 4.42036559 18.89991279 5.59163667 -------------------------------------------------------------------------------------------------------- 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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 2353 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088771E+04 (-0.1160689E+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 = 22706.32374699 -Hartree energ DENC = -36892.64195799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57997132 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02031961 eigenvalues EBANDS = -534.59848964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.77094318 eV energy without entropy = 2088.75062357 energy(sigma->0) = 2088.76416998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2228450E+04 (-0.2134294E+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 = 22706.32374699 -Hartree energ DENC = -36892.64195799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57997132 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00643706 eigenvalues EBANDS = -2763.02202961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.67935347 eV energy without entropy = -139.67291640 energy(sigma->0) = -139.67720778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3256005E+03 (-0.3220739E+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 = 22706.32374699 -Hartree energ DENC = -36892.64195799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57997132 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03188512 eigenvalues EBANDS = -3088.59711691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.27988882 eV energy without entropy = -465.24800370 energy(sigma->0) = -465.26926044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1235554E+02 (-0.1230821E+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 = 22706.32374699 -Hartree energ DENC = -36892.64195799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57997132 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03163218 eigenvalues EBANDS = -3100.95290693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.63542590 eV energy without entropy = -477.60379372 energy(sigma->0) = -477.62488184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4714335E+00 (-0.4712060E+00) number of electron 325.9999897 magnetization augmentation part 12.2450486 magnetization Broyden mixing: rms(total) = 0.42830E+01 rms(broyden)= 0.42799E+01 rms(prec ) = 0.44804E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -36892.64195799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57997132 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03167974 eigenvalues EBANDS = -3101.42429286 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.10685938 eV energy without entropy = -478.07517965 energy(sigma->0) = -478.09629947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3032295E+02 (-0.1464385E+02) number of electron 325.9999859 magnetization augmentation part 8.4132457 magnetization Broyden mixing: rms(total) = 0.37001E+01 rms(broyden)= 0.36974E+01 rms(prec ) = 0.39707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6072 0.6072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37287.04307375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23139861 PAW double counting = 19898.73474045 -19229.98445248 entropy T*S EENTRO = -0.00831143 eigenvalues EBANDS = -2696.91983346 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.78391086 eV energy without entropy = -447.77559942 energy(sigma->0) = -447.78114038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5525203E+01 (-0.1681061E+02) number of electron 325.9999924 magnetization augmentation part 9.4479004 magnetization Broyden mixing: rms(total) = 0.20474E+01 rms(broyden)= 0.20440E+01 rms(prec ) = 0.21666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7877 1.1610 0.4143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37314.58479093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09219563 PAW double counting = 24087.02223730 -23416.89053090 entropy T*S EENTRO = -0.02686488 eigenvalues EBANDS = -2676.12698134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.30911391 eV energy without entropy = -453.28224904 energy(sigma->0) = -453.30015895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6211236E+01 (-0.8845919E+00) number of electron 325.9999921 magnetization augmentation part 9.5099253 magnetization Broyden mixing: rms(total) = 0.12693E+01 rms(broyden)= 0.12691E+01 rms(prec ) = 0.13802E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 0.4720 0.9602 2.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37355.81745315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41915640 PAW double counting = 29245.71407951 -28576.25188886 entropy T*S EENTRO = 0.00347517 eigenvalues EBANDS = -2632.37086845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.09787816 eV energy without entropy = -447.10135334 energy(sigma->0) = -447.09903655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.7383724E+00 (-0.2743864E+01) number of electron 325.9999861 magnetization augmentation part 8.3191934 magnetization Broyden mixing: rms(total) = 0.18022E+01 rms(broyden)= 0.17965E+01 rms(prec ) = 0.20055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 2.0024 1.0253 0.3675 0.3675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37378.73340579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47675332 PAW double counting = 35085.85951023 -34417.52608415 entropy T*S EENTRO = -0.03588494 eigenvalues EBANDS = -2613.60601567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.35950580 eV energy without entropy = -446.32362086 energy(sigma->0) = -446.34754415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1802310E+01 (-0.2053549E+01) number of electron 325.9999894 magnetization augmentation part 8.9892822 magnetization Broyden mixing: rms(total) = 0.87658E+00 rms(broyden)= 0.87156E+00 rms(prec ) = 0.93302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7908 2.0010 1.0205 0.4281 0.2522 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37383.50832434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69628987 PAW double counting = 34900.83372095 -34231.95062800 entropy T*S EENTRO = 0.02048983 eigenvalues EBANDS = -2606.85436535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.55719585 eV energy without entropy = -444.57768568 energy(sigma->0) = -444.56402579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.2712488E+00 (-0.5938297E-01) number of electron 325.9999893 magnetization augmentation part 9.0563079 magnetization Broyden mixing: rms(total) = 0.81268E+00 rms(broyden)= 0.81234E+00 rms(prec ) = 0.86205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7758 2.0019 0.9776 0.4400 0.4400 0.3978 0.3978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37383.55517287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77984664 PAW double counting = 34892.67427500 -34223.78906015 entropy T*S EENTRO = 0.01911946 eigenvalues EBANDS = -2606.62057631 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28594703 eV energy without entropy = -444.30506649 energy(sigma->0) = -444.29232018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1705188E+00 (-0.2999787E-01) number of electron 325.9999889 magnetization augmentation part 9.0185164 magnetization Broyden mixing: rms(total) = 0.59234E+00 rms(broyden)= 0.59138E+00 rms(prec ) = 0.64214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8003 1.9847 0.9080 0.7679 0.7679 0.4782 0.3477 0.3477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37387.75665871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.16703689 PAW double counting = 34832.42081971 -34163.56631470 entropy T*S EENTRO = -0.04210463 eigenvalues EBANDS = -2602.54382797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11542822 eV energy without entropy = -444.07332359 energy(sigma->0) = -444.10139334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1381904E+00 (-0.5496186E+00) number of electron 325.9999870 magnetization augmentation part 8.7614546 magnetization Broyden mixing: rms(total) = 0.12604E+01 rms(broyden)= 0.12498E+01 rms(prec ) = 0.13354E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7212 1.9737 0.8338 0.7079 0.7079 0.5283 0.3671 0.3671 0.2839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37392.90248640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75664358 PAW double counting = 34665.38495171 -33996.46841762 entropy T*S EENTRO = 0.01326413 eigenvalues EBANDS = -2598.24319528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25361867 eV energy without entropy = -444.26688280 energy(sigma->0) = -444.25804005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.5934913E+00 (-0.2878441E+00) number of electron 325.9999895 magnetization augmentation part 8.9503815 magnetization Broyden mixing: rms(total) = 0.43803E+00 rms(broyden)= 0.42730E+00 rms(prec ) = 0.45815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 1.8569 1.8569 0.8219 0.8219 0.4453 0.4453 0.3804 0.3307 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37392.95255818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75133407 PAW double counting = 34658.62174825 -33989.57182920 entropy T*S EENTRO = -0.10357029 eigenvalues EBANDS = -2597.61087322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66012737 eV energy without entropy = -443.55655708 energy(sigma->0) = -443.62560394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4420951E+00 (-0.2700518E+00) number of electron 325.9999881 magnetization augmentation part 8.9090228 magnetization Broyden mixing: rms(total) = 0.10108E+01 rms(broyden)= 0.10066E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8162 2.0103 1.2419 1.2419 0.8427 0.8427 0.4772 0.4772 0.3479 0.3479 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37390.64869206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87313937 PAW double counting = 34326.64576217 -33657.29501525 entropy T*S EENTRO = 0.00316220 eigenvalues EBANDS = -2600.88620007 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10222245 eV energy without entropy = -444.10538465 energy(sigma->0) = -444.10327652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4644842E+00 (-0.2042107E+00) number of electron 325.9999908 magnetization augmentation part 9.3235567 magnetization Broyden mixing: rms(total) = 0.40624E+00 rms(broyden)= 0.39411E+00 rms(prec ) = 0.46152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8165 2.1285 1.0994 1.0994 1.0867 1.0867 0.5143 0.4652 0.4652 0.3503 0.3503 0.3350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37390.46280738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75222388 PAW double counting = 34565.57875814 -33896.11802553 entropy T*S EENTRO = -0.05853626 eigenvalues EBANDS = -2600.53497230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.63773826 eV energy without entropy = -443.57920200 energy(sigma->0) = -443.61822617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1253599E+00 (-0.1712247E+00) number of electron 325.9999897 magnetization augmentation part 9.1370780 magnetization Broyden mixing: rms(total) = 0.33898E+00 rms(broyden)= 0.33170E+00 rms(prec ) = 0.35102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8172 2.4211 1.5514 0.8378 0.8378 0.9143 0.9143 0.3497 0.3497 0.4228 0.4228 0.4592 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37387.70723074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70177819 PAW double counting = 34709.13889579 -34039.65244960 entropy T*S EENTRO = -0.03486604 eigenvalues EBANDS = -2603.41484698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76309818 eV energy without entropy = -443.72823213 energy(sigma->0) = -443.75147616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3108623E-01 (-0.1658559E-01) number of electron 325.9999901 magnetization augmentation part 9.2184803 magnetization Broyden mixing: rms(total) = 0.12924E+00 rms(broyden)= 0.12852E+00 rms(prec ) = 0.14083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8187 2.4446 1.5207 0.8890 0.8890 0.9989 0.7868 0.7868 0.3478 0.3478 0.4632 0.4176 0.4176 0.3330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37388.79822500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83910913 PAW double counting = 34651.98409706 -33982.40616449 entropy T*S EENTRO = -0.07191889 eigenvalues EBANDS = -2602.48453094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.73201194 eV energy without entropy = -443.66009305 energy(sigma->0) = -443.70803898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1242771E-01 (-0.6108745E-02) number of electron 325.9999897 magnetization augmentation part 9.1532704 magnetization Broyden mixing: rms(total) = 0.13706E+00 rms(broyden)= 0.13373E+00 rms(prec ) = 0.14125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 2.4845 1.4046 1.4046 0.7826 0.7826 0.9438 0.7680 0.7680 0.3475 0.3475 0.4223 0.4223 0.4503 0.3284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37390.38334746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98698378 PAW double counting = 34677.60486883 -34008.06009230 entropy T*S EENTRO = -0.08963417 eigenvalues EBANDS = -2601.00883953 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.74443966 eV energy without entropy = -443.65480548 energy(sigma->0) = -443.71456160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.5995954E-02 (-0.3429665E-02) number of electron 325.9999899 magnetization augmentation part 9.1673287 magnetization Broyden mixing: rms(total) = 0.13804E+00 rms(broyden)= 0.13542E+00 rms(prec ) = 0.14355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 2.3841 2.1039 1.3384 1.3384 0.8462 0.8462 0.7961 0.6436 0.6436 0.3477 0.3477 0.4170 0.4170 0.4605 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37390.32992817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99922285 PAW double counting = 34764.59401324 -34095.04046267 entropy T*S EENTRO = -0.05852591 eigenvalues EBANDS = -2601.12037615 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75043561 eV energy without entropy = -443.69190970 energy(sigma->0) = -443.73092697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) : 0.3565383E-02 (-0.9383438E-03) number of electron 325.9999898 magnetization augmentation part 9.1473535 magnetization Broyden mixing: rms(total) = 0.29054E-01 rms(broyden)= 0.26840E-01 rms(prec ) = 0.30044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 2.4470 2.4470 1.3822 1.3822 0.8569 0.8569 0.8457 0.8457 0.3477 0.3477 0.5777 0.5777 0.4192 0.4192 0.4577 0.3285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37390.05060186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02557959 PAW double counting = 34719.28691933 -34049.72281055 entropy T*S EENTRO = -0.07683831 eigenvalues EBANDS = -2601.41473963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.74687023 eV energy without entropy = -443.67003192 energy(sigma->0) = -443.72125746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7886611E-02 (-0.1566370E-03) number of electron 325.9999898 magnetization augmentation part 9.1541481 magnetization Broyden mixing: rms(total) = 0.29368E-01 rms(broyden)= 0.29350E-01 rms(prec ) = 0.32183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 2.5143 2.5143 1.4015 1.4015 0.8760 0.8760 0.9527 0.9527 0.8576 0.3477 0.3477 0.6242 0.6242 0.4179 0.4179 0.4610 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37389.39541305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00280118 PAW double counting = 34697.94854238 -34028.37294888 entropy T*S EENTRO = -0.07440405 eigenvalues EBANDS = -2602.06895561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75475684 eV energy without entropy = -443.68035279 energy(sigma->0) = -443.72995549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.3874874E-02 (-0.5244160E-03) number of electron 325.9999899 magnetization augmentation part 9.1780997 magnetization Broyden mixing: rms(total) = 0.93485E-01 rms(broyden)= 0.93092E-01 rms(prec ) = 0.98623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 2.9336 2.5365 2.2148 1.3040 1.3040 0.8557 0.8557 0.9136 0.9136 0.8085 0.3477 0.3477 0.5887 0.5887 0.4180 0.4180 0.4598 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37388.72687481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97215786 PAW double counting = 34680.57685630 -34010.99402201 entropy T*S EENTRO = -0.06685683 eigenvalues EBANDS = -2602.72551343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75863171 eV energy without entropy = -443.69177488 energy(sigma->0) = -443.73634610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4921382E-02 (-0.4852093E-03) number of electron 325.9999898 magnetization augmentation part 9.1597208 magnetization Broyden mixing: rms(total) = 0.13779E-01 rms(broyden)= 0.10524E-01 rms(prec ) = 0.11421E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0442 3.6949 2.4475 2.4475 1.3375 1.3375 0.8577 0.8577 0.8300 0.8300 0.8522 0.8522 0.3477 0.3477 0.5872 0.5872 0.4180 0.4180 0.4601 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37388.45257367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00028651 PAW double counting = 34663.75524104 -33994.18423144 entropy T*S EENTRO = -0.07696265 eigenvalues EBANDS = -2603.00109133 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75371033 eV energy without entropy = -443.67674769 energy(sigma->0) = -443.72805612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6989742E-02 (-0.9824982E-04) number of electron 325.9999898 magnetization augmentation part 9.1633646 magnetization Broyden mixing: rms(total) = 0.94545E-02 rms(broyden)= 0.88846E-02 rms(prec ) = 0.10102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 3.9783 2.4375 2.4375 1.3769 1.3769 0.8589 0.8589 0.9644 0.9644 0.8846 0.8846 0.7995 0.3477 0.3477 0.5851 0.5851 0.4180 0.4180 0.4601 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37388.34051727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00065796 PAW double counting = 34660.00417293 -33990.43594317 entropy T*S EENTRO = -0.07892518 eigenvalues EBANDS = -2603.11576655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76070007 eV energy without entropy = -443.68177489 energy(sigma->0) = -443.73439168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1178110E-02 (-0.1529767E-04) number of electron 325.9999898 magnetization augmentation part 9.1609396 magnetization Broyden mixing: rms(total) = 0.67060E-02 rms(broyden)= 0.66482E-02 rms(prec ) = 0.72193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 4.4819 2.6111 2.4506 1.5126 1.5126 1.2016 1.2016 0.8574 0.8574 0.8378 0.8378 0.9051 0.9051 0.3477 0.3477 0.5865 0.5865 0.4180 0.4180 0.4601 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37388.25662577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00384982 PAW double counting = 34666.12369943 -33996.55793363 entropy T*S EENTRO = -0.07882714 eigenvalues EBANDS = -2603.20166210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76187818 eV energy without entropy = -443.68305104 energy(sigma->0) = -443.73560247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.5369967E-03 (-0.7966675E-05) number of electron 325.9999898 magnetization augmentation part 9.1613670 magnetization Broyden mixing: rms(total) = 0.70154E-02 rms(broyden)= 0.70127E-02 rms(prec ) = 0.76817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 5.4874 2.6117 2.3666 2.3666 1.3706 1.3706 0.8582 0.8582 1.0207 1.0207 0.8725 0.8725 0.8060 0.8060 0.3477 0.3477 0.5859 0.5859 0.4180 0.4180 0.4601 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37388.12782495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00253587 PAW double counting = 34669.70309476 -34000.13849553 entropy T*S EENTRO = -0.07890275 eigenvalues EBANDS = -2603.32844377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76241518 eV energy without entropy = -443.68351243 energy(sigma->0) = -443.73611426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.1961720E-03 (-0.1438788E-04) number of electron 325.9999898 magnetization augmentation part 9.1584740 magnetization Broyden mixing: rms(total) = 0.67029E-02 rms(broyden)= 0.66864E-02 rms(prec ) = 0.70129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 6.6187 2.7481 2.5360 2.5360 1.4693 1.4693 1.1737 1.1737 0.8579 0.8579 1.0892 0.8338 0.8338 0.3477 0.3477 0.7891 0.7891 0.5861 0.5861 0.4180 0.4180 0.4601 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37388.02431074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00201264 PAW double counting = 34670.60248531 -34001.03696312 entropy T*S EENTRO = -0.07872163 eigenvalues EBANDS = -2603.43273501 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76261135 eV energy without entropy = -443.68388972 energy(sigma->0) = -443.73637081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1384 total energy-change (2. order) :-0.1305975E-03 (-0.5217276E-05) number of electron 325.9999898 magnetization augmentation part 9.1603048 magnetization Broyden mixing: rms(total) = 0.23127E-02 rms(broyden)= 0.22503E-02 rms(prec ) = 0.23930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 6.7147 2.7896 2.4456 2.4456 1.5139 1.5139 1.2222 1.1043 1.1043 0.8578 0.8578 0.8330 0.8330 0.8124 0.8124 0.3477 0.3477 0.5862 0.5862 0.4180 0.4180 0.3286 0.4601 0.5318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37387.91979436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99827688 PAW double counting = 34669.83413043 -34000.26667718 entropy T*S EENTRO = -0.07834606 eigenvalues EBANDS = -2603.53595286 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76274195 eV energy without entropy = -443.68439589 energy(sigma->0) = -443.73662660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.5294261E-04 (-0.5625844E-06) number of electron 325.9999898 magnetization augmentation part 9.1600958 magnetization Broyden mixing: rms(total) = 0.12780E-02 rms(broyden)= 0.12648E-02 rms(prec ) = 0.13263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 6.9281 2.9176 2.6439 1.7768 1.5071 1.5071 1.3808 1.3808 0.8578 0.8578 1.1598 1.1598 1.0455 0.8409 0.8409 0.3477 0.3477 0.5861 0.5861 0.4180 0.4180 0.3286 0.4601 0.7656 0.7464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37387.90449949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99809041 PAW double counting = 34669.61519912 -34000.04794582 entropy T*S EENTRO = -0.07824666 eigenvalues EBANDS = -2603.55101364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76279489 eV energy without entropy = -443.68454823 energy(sigma->0) = -443.73671267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3392811E-04 (-0.5063222E-06) number of electron 325.9999898 magnetization augmentation part 9.1601439 magnetization Broyden mixing: rms(total) = 0.76360E-03 rms(broyden)= 0.72162E-03 rms(prec ) = 0.77079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 7.2254 3.1498 2.4145 2.4145 1.7474 1.7474 1.3740 1.3740 0.8578 0.8578 1.0661 1.0661 0.3477 0.3477 0.8377 0.8377 0.9214 0.9214 0.5861 0.5861 0.4180 0.4180 0.3286 0.4601 0.7361 0.7361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37387.89492576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99841787 PAW double counting = 34670.60358325 -34001.03688969 entropy T*S EENTRO = -0.07807002 eigenvalues EBANDS = -2603.56056567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76282882 eV energy without entropy = -443.68475880 energy(sigma->0) = -443.73680548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2263745E-04 (-0.1626159E-06) number of electron 325.9999898 magnetization augmentation part 9.1601050 magnetization Broyden mixing: rms(total) = 0.34827E-03 rms(broyden)= 0.34774E-03 rms(prec ) = 0.37575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 7.3235 3.3791 2.4547 2.2975 1.6414 1.6414 1.4442 1.4442 1.0861 1.0861 0.8578 0.8578 0.3477 0.3477 1.0509 0.8446 0.8446 0.8911 0.8911 0.5861 0.5861 0.4180 0.4180 0.3286 0.4601 0.7509 0.7509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37387.87758950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99827265 PAW double counting = 34670.54455607 -34000.97762035 entropy T*S EENTRO = -0.07811958 eigenvalues EBANDS = -2603.57797194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76285146 eV energy without entropy = -443.68473188 energy(sigma->0) = -443.73681160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1043449E-04 (-0.8612368E-07) number of electron 325.9999898 magnetization augmentation part 9.1600947 magnetization Broyden mixing: rms(total) = 0.79377E-03 rms(broyden)= 0.79024E-03 rms(prec ) = 0.84545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 7.4259 3.4924 2.6064 2.0725 2.0725 1.5105 1.5105 1.3348 1.3348 1.4787 0.8578 0.8578 1.1041 1.1041 0.3477 0.3477 0.8392 0.8392 0.8865 0.8865 0.5861 0.5861 0.4180 0.4180 0.3286 0.4601 0.7361 0.7361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37387.86404557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99808233 PAW double counting = 34670.63338499 -34001.06627212 entropy T*S EENTRO = -0.07803802 eigenvalues EBANDS = -2603.59159470 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76286189 eV energy without entropy = -443.68482388 energy(sigma->0) = -443.73684922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.7244118E-05 (-0.1123603E-06) number of electron 325.9999898 magnetization augmentation part 9.1600947 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22706.32374699 -Hartree energ DENC = -37387.85446623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99814888 PAW double counting = 34670.66339096 -34001.09623176 entropy T*S EENTRO = -0.07804335 eigenvalues EBANDS = -2603.60128883 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76286914 eV energy without entropy = -443.68482579 energy(sigma->0) = -443.73685469 -------------------------------------------------------------------------------------------------------- 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 -89.8579 2 -89.8868 3 -89.8576 4 -89.8649 5 -90.0028 6 -90.0011 7 -89.7306 8 -90.1992 9 -89.7376 10 -90.1915 11 -90.6212 12 -89.8321 13 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0.809E+02 -.400E+02 -.211E+02 0.102E-01 0.429E-01 -.114E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50161 7.77933 0.68169 -0.002410 0.001656 0.003336 6.50505 9.75437 4.81877 -0.009555 0.000330 -0.012980 0.75346 7.77629 2.09145 -0.000362 -0.002350 -0.005387 0.75533 9.70458 3.44387 -0.003048 -0.003768 0.011027 6.56350 13.71483 4.72938 -0.042300 -0.043435 0.010505 0.79050 13.60838 3.32645 0.015639 -0.001227 0.033040 6.49903 11.60987 0.71275 0.018169 -0.022662 -0.004129 6.47419 5.80802 4.79150 0.004218 0.003027 0.001138 0.75985 11.60765 2.08792 0.004689 0.003765 -0.002565 0.72627 5.78974 3.40258 0.002920 0.000055 -0.000525 2.58553 16.67454 5.68736 0.008106 -0.094907 0.241429 6.50364 7.79316 6.11733 0.002677 -0.002494 0.006101 6.50720 9.71893 10.17711 0.000318 -0.007918 -0.011302 0.75529 7.80660 7.52062 0.002920 -0.013151 -0.003589 0.76300 9.78621 8.80373 -0.003708 -0.025295 0.024156 6.50775 13.59771 10.29526 0.011157 0.029973 -0.060250 0.75563 13.69678 8.93043 0.046787 0.056336 -0.064818 6.51581 11.75197 6.08816 -0.007713 0.006251 -0.011719 6.47465 5.78824 10.21620 0.004556 0.002313 -0.002087 0.76153 11.76515 7.49738 -0.010576 0.115981 0.087359 0.72760 5.81214 8.83118 0.004574 -0.004339 -0.001379 2.66939 7.77895 0.68264 0.002232 -0.002069 -0.000675 2.67554 9.74389 4.81238 0.002081 0.022510 -0.007332 4.58571 7.78040 2.09046 0.001171 -0.000523 -0.000696 4.59262 9.70938 3.44319 0.001727 -0.027489 0.018330 2.70707 13.66177 4.69939 0.051919 0.220631 0.121461 4.64474 13.64579 3.35035 -0.013870 -0.014843 0.003364 2.68981 11.60733 0.72502 -0.004610 0.001937 -0.010745 2.64260 5.80199 4.79029 0.004751 0.002689 0.001120 4.60188 11.63124 2.11843 0.006579 -0.042274 -0.036369 4.55864 5.79269 3.40200 0.003413 0.004102 -0.001216 2.66904 7.78649 6.11662 0.003281 -0.001718 0.001887 2.67941 9.71969 10.18133 -0.003508 0.000451 -0.000715 4.58618 7.79824 7.51540 0.001714 -0.003767 -0.004129 4.59281 9.77187 8.80180 0.000255 0.007786 0.010089 2.68245 13.59251 10.30886 -0.091265 -0.015264 -0.023999 4.58299 13.67833 8.91690 -0.057615 0.010410 -0.023801 2.68270 11.73071 6.09787 -0.015990 0.070694 -0.013876 2.64276 5.78800 10.21732 0.003409 0.001292 -0.001140 4.60020 11.75652 7.49931 0.000662 0.022899 0.032113 4.55833 5.80751 8.83107 0.004908 -0.001052 -0.002066 4.61669 16.71872 8.03752 -0.265914 0.188385 -0.268523 2.71002 15.01992 5.64411 0.056912 0.310306 -0.118193 0.85890 14.92983 2.29005 -0.010090 0.023214 -0.012199 2.55858 4.50433 5.86432 -0.001438 -0.001776 -0.000233 0.64106 4.48206 2.34046 -0.003416 -0.004112 -0.001069 2.77293 14.91346 0.50162 0.035615 0.004977 0.023627 0.95033 15.15362 8.20646 -0.541327 0.962713 -0.500640 2.55761 4.48330 0.44562 -0.002686 -0.004471 -0.000893 0.64340 4.52624 7.74328 -0.002661 -0.008359 -0.002756 6.53870 15.04906 5.70368 0.025595 0.011674 0.015543 4.71022 14.93729 2.27868 -0.015232 0.008303 0.018953 6.38929 4.51220 5.86779 -0.002496 -0.001896 -0.001175 4.47498 4.48554 2.33921 -0.003046 -0.002461 0.000817 6.60729 14.92823 0.47767 -0.035069 0.014265 0.049263 4.54276 15.07512 8.04852 0.057378 0.100949 0.042401 6.39033 4.48394 0.44495 -0.002972 -0.002006 -0.001165 4.47368 4.51971 7.74542 -0.001970 -0.005656 -0.001014 0.09445 15.03376 1.63809 -0.003482 -0.003205 0.000272 7.14972 4.42709 6.51966 0.005113 -0.002381 0.000029 1.39980 4.39127 1.68922 0.004477 -0.002984 -0.002863 2.00857 15.03315 1.15188 0.006847 0.002948 -0.012813 0.31150 15.84887 7.86084 0.595903 -1.069949 0.615040 7.14844 4.39420 1.09739 0.004589 -0.004002 -0.000544 1.40522 4.43489 7.09400 0.003880 -0.005180 -0.002760 7.24209 15.73374 5.67976 -0.065389 0.014499 -0.096511 3.93567 15.04191 1.63545 0.001322 -0.002367 0.037238 3.31795 4.41846 6.51691 0.006787 -0.002011 0.000141 5.23314 4.39481 1.68708 0.004377 -0.001846 -0.000971 5.84473 15.03397 1.13561 0.002451 0.039114 0.000002 3.31654 4.39341 1.09686 0.003402 -0.002508 0.000912 5.23499 4.43226 7.09484 0.005039 -0.005813 -0.002456 3.41161 18.76330 7.01312 -0.431315 1.689036 0.585988 3.54584 17.39762 6.89336 0.084619 -0.571310 -0.306022 6.15734 17.10344 7.81339 -0.007834 -0.037456 0.018993 2.72914 17.20715 4.19444 0.026859 -0.127858 0.107477 4.23967 17.23816 9.50028 0.092292 -0.070604 -0.048736 1.01179 16.91842 6.04393 0.095872 0.019420 -0.157422 3.27349 19.85636 7.22587 -0.264588 -1.046332 0.335587 4.42037 18.89991 5.59164 0.593295 -0.657802 -0.612290 ----------------------------------------------------------------------------------- total drift: 0.002624 -0.010985 0.053824 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.7628691356 eV energy without entropy= -443.6848257882 energy(sigma->0) = -443.73685469 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.057 1.706 2 0.724 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 0.704 0.923 0.165 1.793 6 0.710 0.928 0.153 1.791 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.623 0.928 0.459 2.010 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.712 0.927 0.153 1.791 17 0.705 0.917 0.172 1.793 18 0.726 0.920 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.916 0.055 1.697 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.704 0.914 0.165 1.784 27 0.710 0.922 0.152 1.785 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 1.724 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.711 0.925 0.153 1.789 37 0.704 0.915 0.168 1.787 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.771 42 0.624 0.943 0.476 2.043 43 1.237 2.959 0.005 4.201 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.238 2.944 0.008 4.190 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 2.936 0.009 4.192 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.237 2.967 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.137 0.005 0.000 0.142 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 0.136 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 0.108 0.005 0.000 0.113 74 0.997 2.105 0.007 3.108 75 1.473 3.752 0.005 5.230 76 1.476 3.746 0.006 5.228 77 1.475 3.747 0.006 5.228 78 1.471 3.753 0.005 5.229 79 1.480 3.677 0.004 5.161 80 1.497 3.577 0.001 5.076 -------------------------------------------------- tot 61.79 110.28 4.99 177.06 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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): 826.427 User time (sec): 824.083 System time (sec): 2.344 Elapsed time (sec): 826.576 Maximum memory used (kb): 1601812. Average memory used (kb): N/A Minor page faults: 190460 Major page faults: 0 Voluntary context switches: 9517