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 08:27:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 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 2 2.35 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 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 0.192- 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 0.348 0.656 0.520- 76 1.54 43 1.65 78 1.65 74 1.70 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39 17 0.101 0.542 0.821- 48 1.56 16 2.37 36 2.38 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.38 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 0.100 0.465 0.692- 18 2.38 38 2.38 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.352 0.539 0.435- 43 1.64 6 2.36 27 2.36 38 2.37 27 0.606 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.38 28 0.352 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 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38 37 0.599 0.540 0.821- 56 1.64 36 2.37 40 2.38 16 2.39 38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.599 0.660 0.741- 77 1.59 75 1.60 56 1.64 74 1.69 43 0.339 0.591 0.525- 26 1.64 11 1.65 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 0.112 0.598 0.764- 63 0.94 17 1.56 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.859 0.593 0.529- 66 0.98 5 1.64 52 0.616 0.590 0.209- 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 0.590 0.044- 70 1.02 16 1.68 56 0.593 0.596 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.061 0.626 0.720- 48 0.94 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 0.621 0.528- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.449 0.740 0.644- 74 0.463 0.686 0.634- 42 1.69 11 1.70 75 0.798 0.677 0.722- 42 1.60 76 0.333 0.681 0.391- 11 1.54 77 0.551 0.681 0.876- 42 1.59 78 0.144 0.667 0.563- 11 1.65 79 0.430 0.792 0.665- 80 0.559 0.727 0.511- 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) 0.848692070 0.307381470 0.062835490 0.849212090 0.385213280 0.444424840 0.098564000 0.307226490 0.192766750 0.098923650 0.383279100 0.317847080 0.857165740 0.541932630 0.437342550 0.103149460 0.537415960 0.306427980 0.847904430 0.458581330 0.066003590 0.845049570 0.229498360 0.442122980 0.099138380 0.458401140 0.192447750 0.094936120 0.228784960 0.313940140 0.347951220 0.655875370 0.520003340 0.848990410 0.307860080 0.564658230 0.849294920 0.383952770 0.938924960 0.098786880 0.308597580 0.694042260 0.099863240 0.386930360 0.812644760 0.851469540 0.537165010 0.949997770 0.101248030 0.541869170 0.821257520 0.850694580 0.464193630 0.561479600 0.845037170 0.228745240 0.942642640 0.100137330 0.465343260 0.691562270 0.095135360 0.229752710 0.814994580 0.348623970 0.307378770 0.062934120 0.349445650 0.384698960 0.443856010 0.598731440 0.307463130 0.192672890 0.599649890 0.383588580 0.317766560 0.352158420 0.539325710 0.434585100 0.605730720 0.540308880 0.310863210 0.351686700 0.458396970 0.067426350 0.344910850 0.229239380 0.442045170 0.600913200 0.460025850 0.196765820 0.595009560 0.228993880 0.313932210 0.348427720 0.307530750 0.564556620 0.350075170 0.384014100 0.939335500 0.598643770 0.308118160 0.693389010 0.599647830 0.386092800 0.812217230 0.351061170 0.536861300 0.951887920 0.599063470 0.540298320 0.821373840 0.350328360 0.463143690 0.562015310 0.345072500 0.228752340 0.942767380 0.600596870 0.464345200 0.691414950 0.595007030 0.229503350 0.814891190 0.598811510 0.660474070 0.741249940 0.338962680 0.591002120 0.525252600 0.112428240 0.589602860 0.210507560 0.334054390 0.177870140 0.540900910 0.083866770 0.177087790 0.216011680 0.362087160 0.589158640 0.046389040 0.111894510 0.598184800 0.764385260 0.334013630 0.177198450 0.041071900 0.084219760 0.179014300 0.714407880 0.858772260 0.593378720 0.528944780 0.616181970 0.589943140 0.208716520 0.833928620 0.178237890 0.541274540 0.584203730 0.177328220 0.215889750 0.862003930 0.589720720 0.043985410 0.593473950 0.595745060 0.742705930 0.834135970 0.177200960 0.040978140 0.584008350 0.178645700 0.714656250 0.012467880 0.593787350 0.150526860 0.933142390 0.174961530 0.601475990 0.182833920 0.173558550 0.155845660 0.262300890 0.593703210 0.106669730 0.061311180 0.626042530 0.720355880 0.933033860 0.173703370 0.101242870 0.183622870 0.175395750 0.654456630 0.946980850 0.621206730 0.528196330 0.514012330 0.594356440 0.150700920 0.433098730 0.174560100 0.601191100 0.683133140 0.173791710 0.155674730 0.762683530 0.593705280 0.105258400 0.433037290 0.173706720 0.101220410 0.683317430 0.175226730 0.654554870 0.449474430 0.740155710 0.643857420 0.462985480 0.686153590 0.633542330 0.798436970 0.676527900 0.721538570 0.333193730 0.681459350 0.391237220 0.550735750 0.680587250 0.876219490 0.143788650 0.666584610 0.562518470 0.430103510 0.791906290 0.664738810 0.559171950 0.727479980 0.510837090 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) 0.84869207 0.30738147 0.06283549 0.84921209 0.38521328 0.44442484 0.09856400 0.30722649 0.19276675 0.09892365 0.38327910 0.31784708 0.85716574 0.54193263 0.43734255 0.10314946 0.53741596 0.30642798 0.84790443 0.45858133 0.06600359 0.84504957 0.22949836 0.44212298 0.09913838 0.45840114 0.19244775 0.09493612 0.22878496 0.31394014 0.34795122 0.65587537 0.52000334 0.84899041 0.30786008 0.56465823 0.84929492 0.38395277 0.93892496 0.09878688 0.30859758 0.69404226 0.09986324 0.38693036 0.81264476 0.85146954 0.53716501 0.94999777 0.10124803 0.54186917 0.82125752 0.85069458 0.46419363 0.56147960 0.84503717 0.22874524 0.94264264 0.10013733 0.46534326 0.69156227 0.09513536 0.22975271 0.81499458 0.34862397 0.30737877 0.06293412 0.34944565 0.38469896 0.44385601 0.59873144 0.30746313 0.19267289 0.59964989 0.38358858 0.31776656 0.35215842 0.53932571 0.43458510 0.60573072 0.54030888 0.31086321 0.35168670 0.45839697 0.06742635 0.34491085 0.22923938 0.44204517 0.60091320 0.46002585 0.19676582 0.59500956 0.22899388 0.31393221 0.34842772 0.30753075 0.56455662 0.35007517 0.38401410 0.93933550 0.59864377 0.30811816 0.69338901 0.59964783 0.38609280 0.81221723 0.35106117 0.53686130 0.95188792 0.59906347 0.54029832 0.82137384 0.35032836 0.46314369 0.56201531 0.34507250 0.22875234 0.94276738 0.60059687 0.46434520 0.69141495 0.59500703 0.22950335 0.81489119 0.59881151 0.66047407 0.74124994 0.33896268 0.59100212 0.52525260 0.11242824 0.58960286 0.21050756 0.33405439 0.17787014 0.54090091 0.08386677 0.17708779 0.21601168 0.36208716 0.58915864 0.04638904 0.11189451 0.59818480 0.76438526 0.33401363 0.17719845 0.04107190 0.08421976 0.17901430 0.71440788 0.85877226 0.59337872 0.52894478 0.61618197 0.58994314 0.20871652 0.83392862 0.17823789 0.54127454 0.58420373 0.17732822 0.21588975 0.86200393 0.58972072 0.04398541 0.59347395 0.59574506 0.74270593 0.83413597 0.17720096 0.04097814 0.58400835 0.17864570 0.71465625 0.01246788 0.59378735 0.15052686 0.93314239 0.17496153 0.60147599 0.18283392 0.17355855 0.15584566 0.26230089 0.59370321 0.10666973 0.06131118 0.62604253 0.72035588 0.93303386 0.17370337 0.10124287 0.18362287 0.17539575 0.65445663 0.94698085 0.62120673 0.52819633 0.51401233 0.59435644 0.15070092 0.43309873 0.17456010 0.60119110 0.68313314 0.17379171 0.15567473 0.76268353 0.59370528 0.10525840 0.43303729 0.17370672 0.10122041 0.68331743 0.17522673 0.65455487 0.44947443 0.74015571 0.64385742 0.46298548 0.68615359 0.63354233 0.79843697 0.67652790 0.72153857 0.33319373 0.68145935 0.39123722 0.55073575 0.68058725 0.87621949 0.14378865 0.66658461 0.56251847 0.43010351 0.79190629 0.66473881 0.55917195 0.72747998 0.51083709 position of ions in cartesian coordinates (Angst): 6.50361220 7.78480459 0.68096454 6.50759717 9.75598857 4.81634754 0.75530579 7.78087953 2.08906339 0.75806182 9.70700314 3.44459145 6.56854678 13.72509417 4.73959492 0.79044463 13.61070409 3.32083969 6.49757644 11.61412248 0.71529807 6.47569936 5.81232137 4.79140169 0.75970732 11.60955895 2.08560630 0.72750498 5.79425365 3.40225092 2.66638499 16.61083080 5.63541140 6.50589841 7.79692596 6.11934805 6.50823190 9.72406464 10.17537391 0.75701374 7.81560403 7.52151642 0.76526199 9.79947568 8.80684255 6.52489623 13.60434848 10.29537283 0.77587378 13.72348697 8.90018127 6.51895764 11.75626071 6.08490041 6.47560434 5.79324770 10.21566338 0.76736237 11.78537647 7.49464013 0.72903178 5.81876308 8.83230816 2.67154034 7.78473620 0.68203342 2.67783696 9.74296280 4.81018298 4.58813890 7.78687272 2.08804620 4.59517707 9.71484109 3.44371883 2.69862519 13.65907080 4.70971172 4.64177508 13.68397076 3.36890543 2.69501035 11.60945334 0.73071689 2.64308633 5.80576239 4.79055844 4.60485794 11.65070668 2.13240235 4.55961776 5.79954480 3.40216498 2.67003646 7.78858528 6.11824688 2.68266104 9.72561790 10.17982304 4.58746707 7.80346214 7.51443698 4.59516129 9.77826347 8.80220930 2.69021685 13.59665666 10.31585688 4.59068328 13.68370331 8.90144186 2.68460126 11.72966972 6.09070604 2.64432507 5.79342751 10.21701522 4.60243387 11.76009940 7.49304358 4.55959837 5.81244774 8.83118770 4.58875248 16.72729839 8.03311832 2.59750491 14.96783789 5.69229899 0.86154885 14.93239995 2.28132516 2.55989220 4.50477474 5.86188380 0.64267945 4.48496079 2.34097474 2.77471012 14.92114955 0.50273009 0.85745882 15.14974788 8.28384180 2.55957985 4.48776338 0.44510686 0.64538444 4.53375196 7.74222394 6.58085771 15.02802814 5.73231211 4.72186405 14.94101795 2.26191519 6.39047841 4.51408845 5.86593292 4.47681160 4.49104997 2.33965335 6.60562232 14.93538490 0.47668132 4.54785023 15.08795854 8.04889727 6.39206735 4.48782695 0.44409076 4.47531439 4.52441673 7.74491559 0.09554261 15.03837718 1.63129872 7.15076345 4.43111070 6.51835169 1.40107461 4.39557855 1.68893994 2.01003795 15.03624624 1.15600760 0.46983370 15.85527832 7.80668396 7.14993177 4.39924629 1.09719531 1.40712042 4.44210784 7.09251666 7.25680895 15.73280589 5.72420096 3.93892789 15.05279007 1.63318505 3.31887888 4.42094400 6.51526426 5.23491757 4.40148361 1.68708752 5.84452016 15.03629866 1.14071265 3.31840806 4.39933113 1.09695190 5.23632980 4.43782721 7.09358131 3.44436750 18.74533154 6.97765026 3.54790403 17.37766305 6.86586295 6.11850234 17.13388090 7.81950108 2.55329687 17.25877579 4.23993947 4.22034313 17.23668881 9.49581843 1.10186680 16.88205515 6.09615891 3.29592621 20.05597708 7.20394732 4.28499057 18.42430347 5.53607436 -------------------------------------------------------------------------------------------------------- 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 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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 2347 Maximum index for augmentation-charges 4214 (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) : 0.2096691E+04 (-0.1161161E+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 = 23043.19396886 -Hartree energ DENC = -37218.67399936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.14961973 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01959783 eigenvalues EBANDS = -538.08568879 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.69085116 eV energy without entropy = 2096.67125333 energy(sigma->0) = 2096.68431855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2234724E+04 (-0.2144320E+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 = 23043.19396886 -Hartree energ DENC = -37218.67399936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.14961973 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00968660 eigenvalues EBANDS = -2772.79970982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.03308111 eV energy without entropy = -138.04276770 energy(sigma->0) = -138.03630997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3248797E+03 (-0.3201624E+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 = 23043.19396886 -Hartree energ DENC = -37218.67399936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.14961973 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02631300 eigenvalues EBANDS = -3097.64345881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.91282969 eV energy without entropy = -462.88651669 energy(sigma->0) = -462.90405869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1296374E+02 (-0.1290860E+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 = 23043.19396886 -Hartree energ DENC = -37218.67399936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.14961973 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02547398 eigenvalues EBANDS = -3110.60803475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.87656661 eV energy without entropy = -475.85109263 energy(sigma->0) = -475.86807529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4761069E+00 (-0.4758524E+00) number of electron 325.9999692 magnetization augmentation part 12.3001223 magnetization Broyden mixing: rms(total) = 0.43370E+01 rms(broyden)= 0.43339E+01 rms(prec ) = 0.45309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37218.67399936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.14961973 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02545128 eigenvalues EBANDS = -3111.08416434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.35267350 eV energy without entropy = -476.32722222 energy(sigma->0) = -476.34418974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2982528E+02 (-0.1486114E+02) number of electron 325.9999735 magnetization augmentation part 9.0734682 magnetization Broyden mixing: rms(total) = 0.29432E+01 rms(broyden)= 0.29405E+01 rms(prec ) = 0.30383E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8182 0.8182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37617.73331454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.98375950 PAW double counting = 20014.07413682 -19345.48528295 entropy T*S EENTRO = -0.06875010 eigenvalues EBANDS = -2702.37378938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.52739757 eV energy without entropy = -446.45864748 energy(sigma->0) = -446.50448088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7056581E+00 (-0.5940470E+01) number of electron 325.9999738 magnetization augmentation part 9.3347657 magnetization Broyden mixing: rms(total) = 0.16004E+01 rms(broyden)= 0.15977E+01 rms(prec ) = 0.16909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 1.2236 0.6168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37646.88863446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.14223481 PAW double counting = 26236.87255957 -25567.42341801 entropy T*S EENTRO = -0.02272150 eigenvalues EBANDS = -2675.57760296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82173947 eV energy without entropy = -445.79901798 energy(sigma->0) = -445.81416564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.1658481E+01 (-0.6705984E+00) number of electron 325.9999734 magnetization augmentation part 8.9703391 magnetization Broyden mixing: rms(total) = 0.97564E+00 rms(broyden)= 0.97206E+00 rms(prec ) = 0.10264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 1.3894 1.1545 0.4888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37669.78486568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.93145587 PAW double counting = 30738.56523106 -30069.60697327 entropy T*S EENTRO = 0.02527193 eigenvalues EBANDS = -2654.36922156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16325858 eV energy without entropy = -444.18853051 energy(sigma->0) = -444.17168256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.1011891E+01 (-0.6170006E+00) number of electron 325.9999734 magnetization augmentation part 8.9435799 magnetization Broyden mixing: rms(total) = 0.70814E+00 rms(broyden)= 0.70664E+00 rms(prec ) = 0.75151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 1.6007 1.0696 0.5637 0.5637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37680.27859587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.60901609 PAW double counting = 33341.49581704 -32672.45467553 entropy T*S EENTRO = -0.05229735 eigenvalues EBANDS = -2644.54647546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.15136802 eV energy without entropy = -443.09907067 energy(sigma->0) = -443.13393557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1471540E-01 (-0.8349869E+00) number of electron 325.9999731 magnetization augmentation part 9.3294373 magnetization Broyden mixing: rms(total) = 0.37092E+00 rms(broyden)= 0.36799E+00 rms(prec ) = 0.39154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 2.0234 0.9442 0.9442 0.4712 0.4712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37692.60752312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.12226278 PAW double counting = 34048.33274137 -33378.89555702 entropy T*S EENTRO = -0.04295740 eigenvalues EBANDS = -2633.12146231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.13665262 eV energy without entropy = -443.09369522 energy(sigma->0) = -443.12233349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1764312E+00 (-0.7875131E-01) number of electron 325.9999733 magnetization augmentation part 9.3004970 magnetization Broyden mixing: rms(total) = 0.19567E+00 rms(broyden)= 0.19515E+00 rms(prec ) = 0.21229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 2.3093 1.0298 1.0298 0.5930 0.5627 0.5627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.53171331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71846988 PAW double counting = 35003.31127613 -34334.00954652 entropy T*S EENTRO = -0.04132591 eigenvalues EBANDS = -2620.48322476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.96022143 eV energy without entropy = -442.91889552 energy(sigma->0) = -442.94644612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.6432104E-01 (-0.2394048E-01) number of electron 325.9999736 magnetization augmentation part 9.2258689 magnetization Broyden mixing: rms(total) = 0.13818E+00 rms(broyden)= 0.13763E+00 rms(prec ) = 0.15445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 2.3242 1.3939 0.7603 0.7603 0.7603 0.5368 0.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37714.32424870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67556759 PAW double counting = 35460.07303709 -34790.82045965 entropy T*S EENTRO = 0.00967906 eigenvalues EBANDS = -2613.58531884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.89590039 eV energy without entropy = -442.90557945 energy(sigma->0) = -442.89912674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2031798E+00 (-0.1909852E+00) number of electron 325.9999725 magnetization augmentation part 9.0156814 magnetization Broyden mixing: rms(total) = 0.12489E+01 rms(broyden)= 0.12434E+01 rms(prec ) = 0.13535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9462 2.3011 1.6821 0.8733 0.8733 0.7148 0.5329 0.5329 0.0594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37711.88944697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78744041 PAW double counting = 35378.23552994 -34708.93439190 entropy T*S EENTRO = -0.10347004 eigenvalues EBANDS = -2616.27058474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.09908021 eV energy without entropy = -442.99561018 energy(sigma->0) = -443.06459020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.3219118E+00 (-0.2238558E+00) number of electron 325.9999735 magnetization augmentation part 9.1614436 magnetization Broyden mixing: rms(total) = 0.21709E+00 rms(broyden)= 0.19156E+00 rms(prec ) = 0.20902E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0003 2.3227 2.3227 0.8239 0.8239 0.8141 0.8141 0.5092 0.5092 0.0629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37712.17272123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84475966 PAW double counting = 35321.60413566 -34652.25895219 entropy T*S EENTRO = 0.02259543 eigenvalues EBANDS = -2615.89282879 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.77716839 eV energy without entropy = -442.79976382 energy(sigma->0) = -442.78470020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1363978E+00 (-0.1803528E-01) number of electron 325.9999735 magnetization augmentation part 9.2295275 magnetization Broyden mixing: rms(total) = 0.21679E+00 rms(broyden)= 0.21576E+00 rms(prec ) = 0.23576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 2.3714 2.3714 0.8537 0.8537 0.7967 0.7967 0.5280 0.5280 0.3119 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37711.57541800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75443006 PAW double counting = 35156.79398109 -34487.36254006 entropy T*S EENTRO = -0.04257345 eigenvalues EBANDS = -2616.55728891 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91356619 eV energy without entropy = -442.87099275 energy(sigma->0) = -442.89937504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.2249642E-01 (-0.8882279E-02) number of electron 325.9999735 magnetization augmentation part 9.2076887 magnetization Broyden mixing: rms(total) = 0.12078E+00 rms(broyden)= 0.11792E+00 rms(prec ) = 0.13032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9723 2.4288 2.4288 1.0099 0.9584 0.9584 0.7472 0.7472 0.5212 0.5212 0.3112 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37711.08294362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79901640 PAW double counting = 35150.57979909 -34481.15294841 entropy T*S EENTRO = 0.00890822 eigenvalues EBANDS = -2617.11874454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.89106977 eV energy without entropy = -442.89997800 energy(sigma->0) = -442.89403918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8369927E-02 (-0.7069668E-03) number of electron 325.9999735 magnetization augmentation part 9.2039315 magnetization Broyden mixing: rms(total) = 0.44455E-01 rms(broyden)= 0.44352E-01 rms(prec ) = 0.50597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 2.5046 2.2707 1.3122 1.0522 1.0522 0.9188 0.7326 0.7326 0.5141 0.5141 0.2983 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37710.44972079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81986427 PAW double counting = 35122.41270272 -34452.98385766 entropy T*S EENTRO = -0.00948708 eigenvalues EBANDS = -2617.76478424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.89943970 eV energy without entropy = -442.88995262 energy(sigma->0) = -442.89627734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.3232505E-02 (-0.2164663E-03) number of electron 325.9999735 magnetization augmentation part 9.2060591 magnetization Broyden mixing: rms(total) = 0.23530E-01 rms(broyden)= 0.23230E-01 rms(prec ) = 0.28759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 2.7498 2.2136 1.9243 1.0006 1.0006 0.7577 0.7577 0.8126 0.8126 0.5162 0.5162 0.3025 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37710.07088598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84541746 PAW double counting = 35117.98832053 -34448.56852270 entropy T*S EENTRO = -0.01778410 eigenvalues EBANDS = -2618.15506050 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.90267221 eV energy without entropy = -442.88488811 energy(sigma->0) = -442.89674417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2189787E-02 (-0.2787559E-03) number of electron 325.9999735 magnetization augmentation part 9.1934725 magnetization Broyden mixing: rms(total) = 0.75293E-02 rms(broyden)= 0.72659E-02 rms(prec ) = 0.94256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0744 2.9733 2.2485 2.2485 1.0386 1.0386 0.9621 0.9621 0.7654 0.7654 0.6422 0.5162 0.5162 0.3025 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37709.28046495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86370639 PAW double counting = 35111.70793347 -34442.29162829 entropy T*S EENTRO = -0.01789669 eigenvalues EBANDS = -2618.96235500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.90486199 eV energy without entropy = -442.88696530 energy(sigma->0) = -442.89889643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3449695E-02 (-0.2431524E-03) number of electron 325.9999735 magnetization augmentation part 9.2030184 magnetization Broyden mixing: rms(total) = 0.47360E-01 rms(broyden)= 0.47205E-01 rms(prec ) = 0.51743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 3.2285 2.4717 2.3160 1.2814 1.0249 1.0249 0.8001 0.8001 0.8090 0.8090 0.5162 0.5162 0.5615 0.3024 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37708.45090105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85498085 PAW double counting = 35108.95758546 -34439.53714314 entropy T*S EENTRO = -0.01040024 eigenvalues EBANDS = -2619.79827665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.90831169 eV energy without entropy = -442.89791145 energy(sigma->0) = -442.90484494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3894748E-03 (-0.2399475E-03) number of electron 325.9999734 magnetization augmentation part 9.1928580 magnetization Broyden mixing: rms(total) = 0.16644E-01 rms(broyden)= 0.16447E-01 rms(prec ) = 0.18123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 4.0962 2.4456 2.4456 1.3009 1.0387 1.0387 0.9552 0.9552 0.7679 0.7679 0.6789 0.5198 0.5198 0.4744 0.3025 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37707.77388840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85554326 PAW double counting = 35109.98935226 -34440.57024635 entropy T*S EENTRO = -0.01696626 eigenvalues EBANDS = -2620.46833875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.90870116 eV energy without entropy = -442.89173491 energy(sigma->0) = -442.90304574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1607719E-02 (-0.7037631E-04) number of electron 325.9999734 magnetization augmentation part 9.1946089 magnetization Broyden mixing: rms(total) = 0.15763E-01 rms(broyden)= 0.15449E-01 rms(prec ) = 0.16779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 5.2983 2.6339 2.3430 1.9502 1.2020 1.0341 1.0341 0.8300 0.8139 0.8139 0.7573 0.7573 0.5210 0.5210 0.4898 0.3025 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37707.43563629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85496114 PAW double counting = 35113.80461868 -34444.38519270 entropy T*S EENTRO = -0.02277155 eigenvalues EBANDS = -2620.80213123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91030888 eV energy without entropy = -442.88753733 energy(sigma->0) = -442.90271837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.8661915E-03 (-0.1916744E-04) number of electron 325.9999734 magnetization augmentation part 9.1937992 magnetization Broyden mixing: rms(total) = 0.11461E-01 rms(broyden)= 0.11448E-01 rms(prec ) = 0.12507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2431 5.5547 2.6782 2.5309 1.9905 1.1215 1.0063 1.0063 0.8752 0.8752 0.7658 0.7658 0.6732 0.6732 0.5185 0.5185 0.3025 0.4573 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37707.07187936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85241445 PAW double counting = 35118.77150197 -34449.35214217 entropy T*S EENTRO = -0.02204290 eigenvalues EBANDS = -2621.16487014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91117507 eV energy without entropy = -442.88913217 energy(sigma->0) = -442.90382744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9809016E-04 (-0.2106799E-05) number of electron 325.9999734 magnetization augmentation part 9.1933915 magnetization Broyden mixing: rms(total) = 0.11343E-01 rms(broyden)= 0.11342E-01 rms(prec ) = 0.12408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2936 6.1579 2.8039 2.2869 2.2869 1.1276 1.1276 0.9613 0.9613 1.0003 1.0003 0.7421 0.7421 0.7448 0.7448 0.5207 0.5207 0.3025 0.4838 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.99777121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85171672 PAW double counting = 35120.80163822 -34451.38261290 entropy T*S EENTRO = -0.02195380 eigenvalues EBANDS = -2621.23813327 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91127316 eV energy without entropy = -442.88931937 energy(sigma->0) = -442.90395523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1137154E-03 (-0.5260559E-05) number of electron 325.9999734 magnetization augmentation part 9.1940958 magnetization Broyden mixing: rms(total) = 0.48958E-02 rms(broyden)= 0.48594E-02 rms(prec ) = 0.53841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 6.4485 2.7659 2.3714 2.3714 1.3232 1.0627 1.0627 0.9185 0.9185 0.7505 0.7505 0.9016 0.8319 0.7484 0.7229 0.5204 0.5204 0.3025 0.4809 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.90633128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85012711 PAW double counting = 35119.87546350 -34450.45599328 entropy T*S EENTRO = -0.02062646 eigenvalues EBANDS = -2621.32986955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91138688 eV energy without entropy = -442.89076042 energy(sigma->0) = -442.90451139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1187760E-03 (-0.3807818E-05) number of electron 325.9999734 magnetization augmentation part 9.1953228 magnetization Broyden mixing: rms(total) = 0.16165E-02 rms(broyden)= 0.15537E-02 rms(prec ) = 0.16967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 6.7747 2.7025 2.7025 2.5149 1.7039 1.2066 0.9094 0.9094 1.0012 1.0012 0.7687 0.7687 0.7853 0.7853 0.7436 0.7436 0.5205 0.5205 0.3025 0.4808 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.88890590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85039356 PAW double counting = 35119.45150069 -34450.03253355 entropy T*S EENTRO = -0.02002742 eigenvalues EBANDS = -2621.34777611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91150566 eV energy without entropy = -442.89147823 energy(sigma->0) = -442.90482985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.7647289E-04 (-0.1805247E-05) number of electron 325.9999734 magnetization augmentation part 9.1956021 magnetization Broyden mixing: rms(total) = 0.44005E-02 rms(broyden)= 0.43590E-02 rms(prec ) = 0.47254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 7.0755 2.7595 2.7595 2.5280 1.9819 1.0203 1.0203 1.1444 0.9840 0.9840 0.9197 0.9197 0.7568 0.7568 0.8651 0.7021 0.7021 0.5205 0.5205 0.3025 0.4811 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.85748412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85095211 PAW double counting = 35120.01918489 -34450.60084785 entropy T*S EENTRO = -0.01888660 eigenvalues EBANDS = -2621.38034363 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91158213 eV energy without entropy = -442.89269553 energy(sigma->0) = -442.90528659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1673865E-04 (-0.1295089E-05) number of electron 325.9999734 magnetization augmentation part 9.1954362 magnetization Broyden mixing: rms(total) = 0.70352E-03 rms(broyden)= 0.62734E-03 rms(prec ) = 0.69104E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 7.2411 2.9450 2.9450 2.6107 2.0373 1.2992 1.0431 1.0431 1.0761 1.0761 0.9558 0.9558 0.7526 0.7526 0.8261 0.7712 0.7712 0.6731 0.5204 0.5204 0.3025 0.4808 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.83620936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85091216 PAW double counting = 35119.96773295 -34450.54974309 entropy T*S EENTRO = -0.01980530 eigenvalues EBANDS = -2621.40032929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91159887 eV energy without entropy = -442.89179357 energy(sigma->0) = -442.90499710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2124861E-04 (-0.3150456E-06) number of electron 325.9999734 magnetization augmentation part 9.1956287 magnetization Broyden mixing: rms(total) = 0.10187E-02 rms(broyden)= 0.10170E-02 rms(prec ) = 0.11278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 7.3418 3.9332 2.6321 2.3659 2.3659 1.0676 1.0676 1.1089 1.1089 1.1803 1.1803 0.9575 0.9575 0.7527 0.7527 0.7806 0.7806 0.3025 0.6898 0.6898 0.5204 0.5204 0.4810 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.80712364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85038841 PAW double counting = 35119.64864995 -34450.23061967 entropy T*S EENTRO = -0.01955178 eigenvalues EBANDS = -2621.42920645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91162012 eV energy without entropy = -442.89206833 energy(sigma->0) = -442.90510285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1182981E-04 (-0.1674558E-06) number of electron 325.9999734 magnetization augmentation part 9.1954728 magnetization Broyden mixing: rms(total) = 0.79941E-03 rms(broyden)= 0.79869E-03 rms(prec ) = 0.87344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 7.4628 3.9108 2.5585 2.3077 2.3077 1.0812 1.0812 1.3207 1.3207 1.0729 1.0729 0.9265 0.9265 0.7547 0.7547 0.9079 0.8682 0.8682 0.7115 0.7115 0.3025 0.5204 0.5204 0.4810 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.77669473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85026237 PAW double counting = 35119.72866858 -34450.31063866 entropy T*S EENTRO = -0.01955841 eigenvalues EBANDS = -2621.45951417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91163195 eV energy without entropy = -442.89207354 energy(sigma->0) = -442.90511248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3959140E-05 (-0.5262587E-07) number of electron 325.9999734 magnetization augmentation part 9.1954728 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23043.19396886 -Hartree energ DENC = -37706.76066639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85018048 PAW double counting = 35119.75231924 -34450.33419815 entropy T*S EENTRO = -0.01969093 eigenvalues EBANDS = -2621.47542323 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.91163590 eV energy without entropy = -442.89194498 energy(sigma->0) = -442.90507226 -------------------------------------------------------------------------------------------------------- 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 -89.7815 2 -89.8240 3 -89.7797 4 -89.8012 5 -89.9773 6 -89.9536 7 -89.6686 8 -90.1169 9 -89.6804 10 -90.1097 11 -91.0523 12 -89.7534 13 -89.8115 14 -89.7709 15 -89.8738 16 -89.9359 17 -89.9956 18 -89.7906 19 -90.1046 20 -89.7980 21 -90.1161 22 -89.7791 23 -89.8363 24 -89.7807 25 -89.7876 26 -90.1263 27 -90.0150 28 -89.6617 29 -90.1205 30 -89.6947 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----------------------------------------------------------------------------------- 6.50361 7.78480 0.68096 0.001435 -0.002407 0.022168 6.50760 9.75599 4.81635 -0.001975 0.008552 0.009586 0.75531 7.78088 2.08906 0.002541 -0.006117 -0.018902 0.75806 9.70700 3.44459 -0.006374 0.008444 -0.011677 6.56855 13.72509 4.73959 0.035609 -0.368379 -0.361213 0.79044 13.61070 3.32084 -0.021028 -0.050557 0.113595 6.49758 11.61412 0.71530 -0.011139 0.042668 -0.001611 6.47570 5.81232 4.79140 0.000175 -0.008053 -0.013472 0.75971 11.60956 2.08561 0.010199 0.002276 -0.008816 0.72750 5.79425 3.40225 0.001209 -0.017121 0.010207 2.66638 16.61083 5.63541 -2.331741 0.065564 1.671051 6.50590 7.79693 6.11935 0.000757 0.001895 0.018434 6.50823 9.72406 10.17537 -0.007932 0.007973 0.010596 0.75701 7.81560 7.52152 0.001178 0.001478 -0.014593 0.76526 9.79948 8.80684 0.000886 0.003170 -0.001271 6.52490 13.60435 10.29537 0.000296 -0.089834 -0.184081 0.77587 13.72349 8.90018 -0.227608 -1.998831 1.165169 6.51896 11.75626 6.08490 0.001490 -0.033377 0.007802 6.47560 5.79325 10.21566 0.006011 -0.015555 -0.009328 0.76736 11.78538 7.49464 -0.019624 0.001078 -0.005168 0.72903 5.81876 8.83231 0.004764 -0.016396 0.004300 2.67154 7.78474 0.68203 0.003095 -0.001589 0.025297 2.67784 9.74296 4.81018 0.005949 0.016336 -0.011721 4.58814 7.78687 2.08805 0.001350 0.008491 -0.016972 4.59518 9.71484 3.44372 0.000322 0.016437 0.001666 2.69863 13.65907 4.70971 0.019266 -0.618694 -0.575602 4.64178 13.68397 3.36891 0.060636 -0.301926 0.055578 2.69501 11.60945 0.73072 0.003021 0.037037 0.000742 2.64309 5.80576 4.79056 0.005565 -0.013848 -0.027205 4.60486 11.65071 2.13240 -0.017200 -0.025996 0.015370 4.55962 5.79954 3.40216 0.003847 -0.009712 0.018973 2.67004 7.78859 6.11825 0.001697 0.011246 0.028262 2.68266 9.72562 10.17982 0.003121 0.010235 0.008737 4.58747 7.80346 7.51444 0.007951 -0.001428 -0.020870 4.59516 9.77826 8.80221 -0.006567 -0.001922 0.007298 2.69022 13.59666 10.31586 -0.066710 -0.075220 -0.198898 4.59068 13.68370 8.90144 -0.010299 -0.234976 0.329759 2.68460 11.72967 6.09071 0.015255 -0.018860 0.038231 2.64433 5.79343 10.21702 0.003733 -0.017801 -0.011962 4.60243 11.76010 7.49304 0.002565 0.024216 -0.011893 4.55960 5.81245 8.83119 0.002351 -0.016220 0.006432 4.58875 16.72730 8.03312 1.051365 -0.394715 0.762100 2.59750 14.96784 5.69230 0.857112 0.981720 0.007179 0.86155 14.93240 2.28133 0.021923 0.047045 0.013871 2.55989 4.50477 5.86188 0.002122 0.017514 -0.001301 0.64268 4.48496 2.34097 -0.001936 0.011420 -0.001380 2.77471 14.92115 0.50273 0.045007 0.067908 0.065366 0.85746 15.14975 8.28384 1.273878 0.774302 0.016629 2.55958 4.48776 0.44511 -0.001208 0.011883 -0.001141 0.64538 4.53375 7.74222 -0.000724 0.013246 -0.002091 6.58086 15.02803 5.73231 -0.203021 0.277136 0.314713 4.72186 14.94102 2.26192 -0.050654 0.191192 0.116308 6.39048 4.51409 5.86593 0.000576 0.014751 -0.002184 4.47681 4.49105 2.33965 -0.001856 0.015731 0.001329 6.60562 14.93538 0.47668 -0.003660 0.056616 0.066333 4.54785 15.08796 8.04890 -0.166543 0.395427 -0.243122 6.39207 4.48783 0.44409 -0.002358 0.014613 -0.001036 4.47531 4.52442 7.74492 -0.000585 0.011098 -0.002242 0.09554 15.03838 1.63130 -0.015542 -0.010638 -0.012491 7.15076 4.43111 6.51835 0.001686 -0.006302 -0.002004 1.40107 4.39558 1.68894 0.002643 -0.005689 -0.000006 2.01004 15.03625 1.15601 -0.003188 -0.014908 -0.029120 0.46983 15.85528 7.80668 -0.951139 1.304793 -0.955248 7.14993 4.39925 1.09720 0.001927 -0.007186 -0.003908 1.40712 4.44211 7.09252 0.000452 -0.007769 0.001823 7.25681 15.73281 5.72420 0.135417 0.142654 -0.156329 3.93893 15.05279 1.63319 -0.045096 -0.018270 -0.054081 3.31888 4.42094 6.51526 0.004714 -0.006963 -0.002082 5.23492 4.40148 1.68709 0.001650 -0.005346 0.001362 5.84452 15.03630 1.14071 0.039864 0.001243 -0.057718 3.31841 4.39933 1.09695 -0.000404 -0.005092 -0.002042 5.23633 4.43783 7.09358 0.002567 -0.009180 0.000831 3.44437 18.74533 6.97765 -0.785575 2.739021 0.781104 3.54790 17.37766 6.86586 0.002749 0.534582 0.087069 6.11850 17.13388 7.81950 -0.012458 0.070161 -0.124080 2.55330 17.25878 4.23994 0.383747 -0.049364 -1.953403 4.22034 17.23669 9.49582 -0.167974 0.034152 -0.089516 1.10187 16.88206 6.09616 -0.174491 -0.061625 0.223580 3.29593 20.05598 7.20395 0.229263 -3.139689 -0.202298 4.28499 18.42430 5.53607 1.051671 -0.307747 -0.624773 ----------------------------------------------------------------------------------- total drift: 0.052556 0.030398 0.089330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -442.9116359044 eV energy without entropy= -442.8919449781 energy(sigma->0) = -442.90507226 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.704 0.929 0.172 1.805 6 0.709 0.929 0.152 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.917 0.149 1.771 11 0.631 0.956 0.486 2.073 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.723 0.920 0.060 1.703 16 0.713 0.920 0.151 1.784 17 0.703 0.946 0.219 1.867 18 0.726 0.920 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.918 0.055 1.698 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.718 26 0.706 0.929 0.171 1.806 27 0.709 0.923 0.153 1.784 28 0.725 0.940 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.726 0.932 0.058 1.717 31 0.706 0.916 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.712 0.922 0.152 1.786 37 0.705 0.911 0.167 1.783 38 0.724 0.924 0.056 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.055 1.699 41 0.706 0.916 0.149 1.770 42 0.628 0.960 0.490 2.079 43 1.243 2.963 0.006 4.212 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.228 3.037 0.008 4.274 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.241 2.957 0.010 4.208 52 1.246 2.941 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.972 0.005 4.213 57 1.247 2.932 0.009 4.188 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 0.136 0.006 0.000 0.142 63 0.155 0.007 0.001 0.163 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 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 0.092 0.003 0.000 0.095 74 1.005 2.092 0.009 3.106 75 1.473 3.753 0.006 5.232 76 1.477 3.764 0.007 5.248 77 1.475 3.747 0.006 5.228 78 1.470 3.758 0.004 5.232 79 1.479 3.645 0.002 5.126 80 1.502 3.596 0.002 5.100 -------------------------------------------------- tot 61.79 110.49 5.09 177.37 total amount of memory used by VASP MPI-rank0 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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): 828.948 User time (sec): 826.576 System time (sec): 2.372 Elapsed time (sec): 829.132 Maximum memory used (kb): 1595044. Average memory used (kb): N/A Minor page faults: 172960 Major page faults: 0 Voluntary context switches: 11072