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 20:43:59 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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.861 0.543 0.439- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37 7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.34 7 2.36 28 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.353 0.659 0.517- 76 1.62 80 1.68 43 1.71 74 1.73 78 1.78 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.193- 25 2.36 22 2.38 1 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 0.354 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.38 27 0.609 0.541 0.311- 52 1.67 26 2.37 30 2.38 5 2.38 28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40 38 0.351 0.464 0.560- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.588 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69 43 0.338 0.592 0.525- 26 1.62 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.605 0.780- 63 1.00 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.02 16 1.67 56 0.594 0.597 0.744- 37 1.62 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.112 0.626 0.702- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.949 0.623 0.530- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.436 0.753 0.655- 79 0.98 74 0.442 0.689 0.646- 42 1.69 11 1.73 75 0.784 0.681 0.719- 42 1.60 76 0.266 0.683 0.393- 11 1.62 77 0.547 0.679 0.886- 42 1.60 78 0.141 0.661 0.585- 11 1.78 79 0.437 0.792 0.659- 73 0.98 80 0.552 0.660 0.452- 11 1.68 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) 0.849650250 0.307897590 0.062606270 0.850222680 0.385224780 0.444430200 0.099575690 0.307612880 0.192663240 0.099898090 0.383579160 0.317982320 0.860774640 0.542580460 0.439457270 0.104359270 0.537940940 0.304967290 0.848918710 0.458885430 0.066037370 0.845903530 0.229945350 0.442286970 0.099856830 0.458735120 0.192999450 0.095656790 0.229169460 0.313656160 0.352728620 0.659136230 0.517012900 0.850096370 0.308162620 0.565179630 0.849860930 0.384493070 0.938627670 0.100002930 0.309580860 0.694580170 0.100764790 0.388286940 0.812635870 0.852075630 0.537680280 0.951188740 0.103327230 0.543355010 0.820820900 0.851187550 0.464290470 0.560664470 0.846000860 0.229255470 0.942596990 0.101382380 0.466932950 0.690623950 0.096242890 0.230454400 0.814939550 0.349513710 0.307924410 0.062671940 0.350002890 0.385479720 0.444264200 0.599572630 0.308068690 0.192575900 0.600322980 0.383981340 0.318417850 0.353520660 0.541226200 0.434721980 0.608846800 0.541348780 0.310590870 0.353339800 0.458770520 0.068541180 0.345561240 0.229795920 0.442128530 0.602934260 0.460619970 0.198086660 0.595798180 0.229627910 0.313876600 0.349161000 0.308198170 0.564485010 0.350751670 0.384718190 0.939640030 0.599292750 0.308707300 0.693564680 0.599938310 0.386824470 0.812309050 0.353668620 0.537034690 0.953499620 0.600617440 0.541607960 0.819040710 0.351390780 0.464373120 0.560358080 0.346224750 0.229251690 0.942748190 0.600994140 0.465102560 0.690975030 0.595994890 0.229965560 0.814594230 0.587710710 0.663046070 0.745807180 0.338421100 0.592002620 0.524741620 0.112898980 0.589537800 0.208329040 0.334892100 0.178246720 0.540412560 0.084602210 0.177437000 0.215922900 0.364052000 0.589283870 0.046962670 0.110182240 0.604588740 0.779765610 0.334863600 0.177747690 0.041075710 0.084960300 0.179919920 0.713901180 0.875345630 0.590754230 0.539309190 0.617086480 0.591302550 0.209672700 0.834640290 0.178478280 0.540774020 0.585008660 0.177993300 0.215841110 0.861242290 0.590051400 0.044456280 0.593649570 0.597236660 0.744488760 0.834873830 0.177740990 0.040895240 0.584836590 0.179148580 0.714338550 0.012407870 0.594255230 0.149044800 0.933785840 0.175270740 0.601016830 0.183601310 0.173866170 0.155803190 0.263587200 0.594194960 0.106764680 0.112143360 0.625741060 0.701849690 0.933893120 0.174045770 0.100966780 0.184519080 0.176021480 0.654194240 0.949192100 0.622547710 0.530351100 0.514658180 0.595645550 0.151919010 0.433975220 0.174745700 0.600562160 0.684013980 0.174380810 0.155725780 0.762059530 0.594728940 0.105763230 0.433860820 0.174205100 0.101215350 0.684151840 0.175552470 0.654318060 0.436156660 0.753422200 0.654747990 0.441789300 0.688991620 0.646339110 0.783514070 0.681066960 0.718672630 0.266418280 0.683288540 0.393034780 0.546899250 0.678928380 0.885816900 0.140841900 0.661449920 0.585100810 0.436919450 0.791960180 0.659230180 0.552453630 0.659781760 0.452072070 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) 0.84965025 0.30789759 0.06260627 0.85022268 0.38522478 0.44443020 0.09957569 0.30761288 0.19266324 0.09989809 0.38357916 0.31798232 0.86077464 0.54258046 0.43945727 0.10435927 0.53794094 0.30496729 0.84891871 0.45888543 0.06603737 0.84590353 0.22994535 0.44228697 0.09985683 0.45873512 0.19299945 0.09565679 0.22916946 0.31365616 0.35272862 0.65913623 0.51701290 0.85009637 0.30816262 0.56517963 0.84986093 0.38449307 0.93862767 0.10000293 0.30958086 0.69458017 0.10076479 0.38828694 0.81263587 0.85207563 0.53768028 0.95118874 0.10332723 0.54335501 0.82082090 0.85118755 0.46429047 0.56066447 0.84600086 0.22925547 0.94259699 0.10138238 0.46693295 0.69062395 0.09624289 0.23045440 0.81493955 0.34951371 0.30792441 0.06267194 0.35000289 0.38547972 0.44426420 0.59957263 0.30806869 0.19257590 0.60032298 0.38398134 0.31841785 0.35352066 0.54122620 0.43472198 0.60884680 0.54134878 0.31059087 0.35333980 0.45877052 0.06854118 0.34556124 0.22979592 0.44212853 0.60293426 0.46061997 0.19808666 0.59579818 0.22962791 0.31387660 0.34916100 0.30819817 0.56448501 0.35075167 0.38471819 0.93964003 0.59929275 0.30870730 0.69356468 0.59993831 0.38682447 0.81230905 0.35366862 0.53703469 0.95349962 0.60061744 0.54160796 0.81904071 0.35139078 0.46437312 0.56035808 0.34622475 0.22925169 0.94274819 0.60099414 0.46510256 0.69097503 0.59599489 0.22996556 0.81459423 0.58771071 0.66304607 0.74580718 0.33842110 0.59200262 0.52474162 0.11289898 0.58953780 0.20832904 0.33489210 0.17824672 0.54041256 0.08460221 0.17743700 0.21592290 0.36405200 0.58928387 0.04696267 0.11018224 0.60458874 0.77976561 0.33486360 0.17774769 0.04107571 0.08496030 0.17991992 0.71390118 0.87534563 0.59075423 0.53930919 0.61708648 0.59130255 0.20967270 0.83464029 0.17847828 0.54077402 0.58500866 0.17799330 0.21584111 0.86124229 0.59005140 0.04445628 0.59364957 0.59723666 0.74448876 0.83487383 0.17774099 0.04089524 0.58483659 0.17914858 0.71433855 0.01240787 0.59425523 0.14904480 0.93378584 0.17527074 0.60101683 0.18360131 0.17386617 0.15580319 0.26358720 0.59419496 0.10676468 0.11214336 0.62574106 0.70184969 0.93389312 0.17404577 0.10096678 0.18451908 0.17602148 0.65419424 0.94919210 0.62254771 0.53035110 0.51465818 0.59564555 0.15191901 0.43397522 0.17474570 0.60056216 0.68401398 0.17438081 0.15572578 0.76205953 0.59472894 0.10576323 0.43386082 0.17420510 0.10121535 0.68415184 0.17555247 0.65431806 0.43615666 0.75342220 0.65474799 0.44178930 0.68899162 0.64633911 0.78351407 0.68106696 0.71867263 0.26641828 0.68328854 0.39303478 0.54689925 0.67892838 0.88581690 0.14084190 0.66144992 0.58510081 0.43691945 0.79196018 0.65923018 0.55245363 0.65978176 0.45207207 position of ions in cartesian coordinates (Angst): 6.51095483 7.79787594 0.67848043 6.51534142 9.75627982 4.81640563 0.76305847 7.79066532 2.08794162 0.76552905 9.71460252 3.44605708 6.59620214 13.74150125 4.76251269 0.79971552 13.62399983 3.30500981 6.50534897 11.62182418 0.71566415 6.48224334 5.82364192 4.79317889 0.76521287 11.61801740 2.09158522 0.73302755 5.80399158 3.39917336 2.70299469 16.69341599 5.60300322 6.51437349 7.80458815 6.12499860 6.51256929 9.73774839 10.17215210 0.76633245 7.84050678 7.52734589 0.77217066 9.83383270 8.80674621 6.52954076 13.61739831 10.30827968 0.79180690 13.76111765 8.89544951 6.52273531 11.75871330 6.07606663 6.48298919 5.80616988 10.21516866 0.77690332 11.82563728 7.48447131 0.73751889 5.83653423 8.83171179 2.67835851 7.79855519 0.67919211 2.68210715 9.76273648 4.81460664 4.59458502 7.80220926 2.08699510 4.60033503 9.72478821 3.45077703 2.70906417 13.70720299 4.71119512 4.66565391 13.71030747 3.36595401 2.70767822 11.61891394 0.74279859 2.64807034 5.81985743 4.79146183 4.62034553 11.66575348 2.14671664 4.56566103 5.81560237 3.40156232 2.67565566 7.80548849 6.11747082 2.68784512 9.74344982 10.18312331 4.59244027 7.81838282 7.51634076 4.59738726 9.79679389 8.80320438 2.71019800 13.60104797 10.33332329 4.60259150 13.71687152 8.87615712 2.69274269 11.76080651 6.07274621 2.65315488 5.80607415 10.21680725 4.60547819 11.77928046 7.48827605 4.56716844 5.82415377 8.82796947 4.50368594 16.79243738 8.08250632 2.59335473 14.99317675 5.68676137 0.86515617 14.93075223 2.25771597 2.56631165 4.51431208 5.85659142 0.64831520 4.49380495 2.34001261 2.78976688 14.92432115 0.50894667 0.84433752 15.31193535 8.45052265 2.56609325 4.50167355 0.44514815 0.65105927 4.55668788 7.73673270 6.70786110 14.96155978 5.84463391 4.72879540 14.97544664 2.27227756 6.39593201 4.52017661 5.86050866 4.48297986 4.50789391 2.33912623 6.59978579 14.94375977 0.48178426 4.54919602 15.12573510 8.06821826 6.39772165 4.50150386 0.44319235 4.48166127 4.53715277 7.74147259 0.09508275 15.05022681 1.61523725 7.15569427 4.43894182 6.51337565 1.40695520 4.40336939 1.68847968 2.01989507 15.04870040 1.15703660 0.85936578 15.84764323 7.60612757 7.15651637 4.40791798 1.09420325 1.41398816 4.45795521 7.08967307 7.27375398 15.76676781 5.74755276 3.94387710 15.08543833 1.64638581 3.32559551 4.42564455 6.50844827 5.24166753 4.41640327 1.68764077 5.83973838 15.06222408 1.14618362 3.32471885 4.41195320 1.09689706 5.24272397 4.44607697 7.09101494 3.34231210 19.08132132 7.09567420 3.38547558 17.44953957 7.00454498 6.00414667 17.24883804 7.78844215 2.04158992 17.30510222 4.25942010 4.19094364 17.19467594 9.59982806 1.07928556 16.75201296 6.34088960 3.34815744 20.05734191 7.14424886 4.23350741 16.70976481 4.89922256 -------------------------------------------------------------------------------------------------------- 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 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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 2350 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) : 0.2096865E+04 (-0.1161125E+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 = 24097.62285786 -Hartree energ DENC = -38271.94518036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24790204 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00494527 eigenvalues EBANDS = -539.15307274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.86480496 eV energy without entropy = 2096.85985969 energy(sigma->0) = 2096.86315654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239823E+04 (-0.2149726E+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 = 24097.62285786 -Hartree energ DENC = -38271.94518036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24790204 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01439712 eigenvalues EBANDS = -2778.98573603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.95840649 eV energy without entropy = -142.97280361 energy(sigma->0) = -142.96320553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3234808E+03 (-0.3201626E+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 = 24097.62285786 -Hartree energ DENC = -38271.94518036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24790204 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01536411 eigenvalues EBANDS = -3102.43681580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.43924748 eV energy without entropy = -466.42388337 energy(sigma->0) = -466.43412611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1276925E+02 (-0.1271926E+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 = 24097.62285786 -Hartree energ DENC = -38271.94518036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24790204 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01637371 eigenvalues EBANDS = -3115.20505469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.20849597 eV energy without entropy = -479.19212226 energy(sigma->0) = -479.20303807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4603867E+00 (-0.4601580E+00) number of electron 325.9999780 magnetization augmentation part 12.2062614 magnetization Broyden mixing: rms(total) = 0.42710E+01 rms(broyden)= 0.42677E+01 rms(prec ) = 0.44544E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38271.94518036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24790204 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01639926 eigenvalues EBANDS = -3115.66541586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.66888270 eV energy without entropy = -479.65248343 energy(sigma->0) = -479.66341628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3250118E+02 (-0.1425059E+02) number of electron 325.9999813 magnetization augmentation part 9.4510602 magnetization Broyden mixing: rms(total) = 0.27129E+01 rms(broyden)= 0.27110E+01 rms(prec ) = 0.27739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38677.23676830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48102036 PAW double counting = 19900.02633220 -19231.04523430 entropy T*S EENTRO = 0.00957924 eigenvalues EBANDS = -2697.90736776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.16770649 eV energy without entropy = -447.17728572 energy(sigma->0) = -447.17089956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1918062E+01 (-0.7503023E+01) number of electron 325.9999819 magnetization augmentation part 9.1039262 magnetization Broyden mixing: rms(total) = 0.13677E+01 rms(broyden)= 0.13659E+01 rms(prec ) = 0.14349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 1.1945 0.7922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38732.87608187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50733059 PAW double counting = 26880.55091010 -26211.61596605 entropy T*S EENTRO = -0.01513962 eigenvalues EBANDS = -2648.14155349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.08576827 eV energy without entropy = -449.07062865 energy(sigma->0) = -449.08072173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2805453E+01 (-0.8263826E+00) number of electron 325.9999817 magnetization augmentation part 9.0844622 magnetization Broyden mixing: rms(total) = 0.86802E+00 rms(broyden)= 0.86629E+00 rms(prec ) = 0.92213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0492 1.4527 1.1600 0.5347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38740.61483256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04268674 PAW double counting = 30806.31627354 -30136.95699015 entropy T*S EENTRO = -0.02242579 eigenvalues EBANDS = -2640.54975927 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28031542 eV energy without entropy = -446.25788964 energy(sigma->0) = -446.27284016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5679212E+00 (-0.1532792E+01) number of electron 325.9999815 magnetization augmentation part 9.4109908 magnetization Broyden mixing: rms(total) = 0.49020E+00 rms(broyden)= 0.48726E+00 rms(prec ) = 0.56789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 2.1909 0.9656 0.9656 0.4518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38760.04187566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.72084003 PAW double counting = 33134.23316685 -32464.74614091 entropy T*S EENTRO = -0.00694403 eigenvalues EBANDS = -2623.51201500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.84823665 eV energy without entropy = -446.84129262 energy(sigma->0) = -446.84592197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8372439E+00 (-0.6770755E-01) number of electron 325.9999815 magnetization augmentation part 9.2036030 magnetization Broyden mixing: rms(total) = 0.32305E+00 rms(broyden)= 0.32076E+00 rms(prec ) = 0.35580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 2.2642 1.0753 1.0753 0.8758 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.79168136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51410966 PAW double counting = 34948.17503288 -34278.93800690 entropy T*S EENTRO = -0.05245221 eigenvalues EBANDS = -2598.42272685 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01099271 eV energy without entropy = -445.95854050 energy(sigma->0) = -445.99350864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1261729E+00 (-0.2440954E+00) number of electron 325.9999817 magnetization augmentation part 9.3224851 magnetization Broyden mixing: rms(total) = 0.41288E+00 rms(broyden)= 0.41051E+00 rms(prec ) = 0.48239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 2.3007 1.5237 0.9500 0.9500 0.5442 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38792.14837298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95634545 PAW double counting = 35003.86633956 -34334.58077234 entropy T*S EENTRO = 0.01470890 eigenvalues EBANDS = -2593.75014630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13716564 eV energy without entropy = -446.15187454 energy(sigma->0) = -446.14206861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1216487E+00 (-0.1964655E+00) number of electron 325.9999817 magnetization augmentation part 9.1362135 magnetization Broyden mixing: rms(total) = 0.29878E+00 rms(broyden)= 0.29546E+00 rms(prec ) = 0.33629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 2.3533 2.3533 0.9799 0.9799 0.9577 0.5038 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38790.61657710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14032508 PAW double counting = 34996.38111588 -34327.05423805 entropy T*S EENTRO = -0.05191039 eigenvalues EBANDS = -2595.31896441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01551692 eV energy without entropy = -445.96360653 energy(sigma->0) = -445.99821346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.2475004E-01 (-0.1375532E+00) number of electron 325.9999816 magnetization augmentation part 9.3120131 magnetization Broyden mixing: rms(total) = 0.32146E+00 rms(broyden)= 0.31940E+00 rms(prec ) = 0.37240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 2.4247 2.4247 0.9635 0.9635 0.8891 0.7043 0.4776 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38788.10776637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88609297 PAW double counting = 34693.98500254 -34024.50181146 entropy T*S EENTRO = -0.02813381 eigenvalues EBANDS = -2597.77838290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04026696 eV energy without entropy = -446.01213316 energy(sigma->0) = -446.03088903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6904859E-01 (-0.4662514E-01) number of electron 325.9999816 magnetization augmentation part 9.2205051 magnetization Broyden mixing: rms(total) = 0.62877E-01 rms(broyden)= 0.58997E-01 rms(prec ) = 0.67529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 2.4589 2.4589 1.2273 0.9363 0.9363 0.7563 0.7563 0.4655 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.99394962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97697181 PAW double counting = 34678.49522828 -34009.00533971 entropy T*S EENTRO = -0.07629919 eigenvalues EBANDS = -2598.87256201 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97121837 eV energy without entropy = -445.89491918 energy(sigma->0) = -445.94578531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6423859E-02 (-0.1357421E-02) number of electron 325.9999816 magnetization augmentation part 9.2260903 magnetization Broyden mixing: rms(total) = 0.35160E-01 rms(broyden)= 0.35078E-01 rms(prec ) = 0.40265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.5731 2.5731 1.2961 0.9636 0.9636 0.7620 0.7620 0.7928 0.4704 0.2935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38787.44093717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03102778 PAW double counting = 34671.95953138 -34002.46514259 entropy T*S EENTRO = -0.07936364 eigenvalues EBANDS = -2598.48749006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97764223 eV energy without entropy = -445.89827859 energy(sigma->0) = -445.95118768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.7896505E-03 (-0.3993610E-03) number of electron 325.9999816 magnetization augmentation part 9.2330155 magnetization Broyden mixing: rms(total) = 0.92375E-02 rms(broyden)= 0.90718E-02 rms(prec ) = 0.12677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1553 2.9719 2.3389 1.7677 0.9762 0.9762 0.7246 0.7246 0.8198 0.6510 0.4644 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38787.40918245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05347300 PAW double counting = 34638.85226855 -33969.34995900 entropy T*S EENTRO = -0.07843901 eigenvalues EBANDS = -2598.55132505 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97843188 eV energy without entropy = -445.89999288 energy(sigma->0) = -445.95228555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2110984E-02 (-0.1285373E-03) number of electron 325.9999816 magnetization augmentation part 9.2312275 magnetization Broyden mixing: rms(total) = 0.59454E-02 rms(broyden)= 0.59337E-02 rms(prec ) = 0.89880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1845 3.1028 2.2637 2.2637 0.9119 0.9119 0.9665 0.9665 0.7404 0.7404 0.2932 0.4652 0.5877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38787.46245102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08545317 PAW double counting = 34626.24812147 -33956.74991217 entropy T*S EENTRO = -0.07914471 eigenvalues EBANDS = -2598.52734168 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98054287 eV energy without entropy = -445.90139816 energy(sigma->0) = -445.95416130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.3291083E-02 (-0.5121961E-03) number of electron 325.9999816 magnetization augmentation part 9.2419157 magnetization Broyden mixing: rms(total) = 0.42420E-01 rms(broyden)= 0.42298E-01 rms(prec ) = 0.49534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 3.4768 2.3347 2.3347 1.2422 0.9610 0.9610 0.9406 0.9406 0.7367 0.7367 0.2932 0.4670 0.6322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38787.22237577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08021305 PAW double counting = 34617.26921032 -33947.77597205 entropy T*S EENTRO = -0.07797336 eigenvalues EBANDS = -2598.76166821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98383395 eV energy without entropy = -445.90586059 energy(sigma->0) = -445.95784283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.2392542E-02 (-0.1470885E-02) number of electron 325.9999816 magnetization augmentation part 9.2198195 magnetization Broyden mixing: rms(total) = 0.45084E-01 rms(broyden)= 0.44685E-01 rms(prec ) = 0.51599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 3.1767 2.5252 2.5252 1.9226 0.9213 0.9213 0.9653 0.9653 0.7874 0.7874 0.2932 0.4697 0.6068 0.6068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.55751133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08031331 PAW double counting = 34616.87957132 -33947.38597520 entropy T*S EENTRO = -0.07825008 eigenvalues EBANDS = -2599.42910659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98622649 eV energy without entropy = -445.90797641 energy(sigma->0) = -445.96014313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3392469E-03 (-0.1547962E-03) number of electron 325.9999816 magnetization augmentation part 9.2319586 magnetization Broyden mixing: rms(total) = 0.54408E-02 rms(broyden)= 0.50742E-02 rms(prec ) = 0.58647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 3.7302 2.8145 2.2110 2.2110 0.9944 0.9944 0.9910 0.9910 0.7937 0.7937 0.2932 0.7086 0.7086 0.4689 0.5673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.32203001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06472320 PAW double counting = 34617.47254493 -33947.97546398 entropy T*S EENTRO = -0.07856066 eigenvalues EBANDS = -2599.65251128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98656574 eV energy without entropy = -445.90800508 energy(sigma->0) = -445.96037885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1163395E-02 (-0.4580046E-04) number of electron 325.9999816 magnetization augmentation part 9.2320507 magnetization Broyden mixing: rms(total) = 0.31793E-02 rms(broyden)= 0.31558E-02 rms(prec ) = 0.37220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 4.8794 2.7767 2.4333 1.6150 1.1404 1.1404 1.0166 1.0166 0.8156 0.8156 0.2932 0.7307 0.7307 0.7331 0.4692 0.5519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.28851383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07352710 PAW double counting = 34619.41052799 -33949.91455510 entropy T*S EENTRO = -0.07882808 eigenvalues EBANDS = -2599.69461928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98772913 eV energy without entropy = -445.90890105 energy(sigma->0) = -445.96145311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5315586E-03 (-0.2926644E-04) number of electron 325.9999816 magnetization augmentation part 9.2330917 magnetization Broyden mixing: rms(total) = 0.85296E-02 rms(broyden)= 0.84861E-02 rms(prec ) = 0.96942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 5.1361 2.9771 2.4175 1.6245 1.2321 1.2321 0.9108 0.9108 0.8893 0.8893 0.2932 0.7844 0.7844 0.7231 0.7231 0.4693 0.5588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.30691826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07851108 PAW double counting = 34622.08977251 -33952.59596241 entropy T*S EENTRO = -0.07882925 eigenvalues EBANDS = -2599.67956642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98826069 eV energy without entropy = -445.90943144 energy(sigma->0) = -445.96198428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.2108052E-03 (-0.8713244E-05) number of electron 325.9999816 magnetization augmentation part 9.2320850 magnetization Broyden mixing: rms(total) = 0.21583E-02 rms(broyden)= 0.21314E-02 rms(prec ) = 0.23661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 5.7872 2.9321 2.3688 1.8149 1.8149 1.0665 1.0665 0.9748 0.9748 0.8283 0.8283 0.2932 0.7681 0.7681 0.6987 0.6987 0.4694 0.5440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.17038976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07338101 PAW double counting = 34622.82759698 -33953.33256099 entropy T*S EENTRO = -0.07890448 eigenvalues EBANDS = -2599.81232633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98847150 eV energy without entropy = -445.90956702 energy(sigma->0) = -445.96217000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1820648E-03 (-0.7150855E-05) number of electron 325.9999816 magnetization augmentation part 9.2318730 magnetization Broyden mixing: rms(total) = 0.17760E-02 rms(broyden)= 0.17531E-02 rms(prec ) = 0.20192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 6.2017 3.0643 2.3083 2.3083 1.4575 1.0259 1.0259 1.1701 0.9692 0.9692 0.8331 0.8331 0.2932 0.7384 0.7384 0.7945 0.7500 0.4693 0.5528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.09174223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07081618 PAW double counting = 34621.66403077 -33952.16862486 entropy T*S EENTRO = -0.07888409 eigenvalues EBANDS = -2599.88898139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98865356 eV energy without entropy = -445.90976947 energy(sigma->0) = -445.96235886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.1171333E-03 (-0.9952877E-06) number of electron 325.9999816 magnetization augmentation part 9.2319028 magnetization Broyden mixing: rms(total) = 0.12933E-02 rms(broyden)= 0.12929E-02 rms(prec ) = 0.15074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 7.1247 3.1254 2.5639 2.5639 1.3407 1.3407 1.0468 1.0468 0.9946 0.9946 0.8460 0.8460 0.2932 0.8940 0.7540 0.7540 0.4693 0.7853 0.6812 0.5505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.09054775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07192334 PAW double counting = 34622.31555641 -33952.82056450 entropy T*S EENTRO = -0.07886301 eigenvalues EBANDS = -2599.89100725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98877070 eV energy without entropy = -445.90990769 energy(sigma->0) = -445.96248303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8499249E-04 (-0.9130117E-06) number of electron 325.9999816 magnetization augmentation part 9.2317860 magnetization Broyden mixing: rms(total) = 0.95070E-03 rms(broyden)= 0.95050E-03 rms(prec ) = 0.11216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 7.2997 3.2195 2.5350 2.5350 1.5033 1.1865 1.1865 0.9804 0.9804 0.9756 0.9756 0.2932 0.8431 0.8431 0.8929 0.7510 0.7510 0.7138 0.7138 0.4693 0.5500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.08269329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07271307 PAW double counting = 34622.65546321 -33953.16055188 entropy T*S EENTRO = -0.07885468 eigenvalues EBANDS = -2599.89966419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98885569 eV energy without entropy = -445.91000101 energy(sigma->0) = -445.96257079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2074579E-04 (-0.4149756E-06) number of electron 325.9999816 magnetization augmentation part 9.2322802 magnetization Broyden mixing: rms(total) = 0.97203E-03 rms(broyden)= 0.96096E-03 rms(prec ) = 0.11064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 7.4201 3.1202 3.1202 2.4635 1.8177 1.8177 1.0631 1.0631 1.0073 1.0073 1.0929 1.0929 0.2932 0.8365 0.8365 0.4693 0.7577 0.7577 0.7688 0.7688 0.7070 0.5510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.08272283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07256773 PAW double counting = 34622.61057763 -33953.11577443 entropy T*S EENTRO = -0.07884523 eigenvalues EBANDS = -2599.89941138 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98887643 eV energy without entropy = -445.91003120 energy(sigma->0) = -445.96259469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3994261E-04 (-0.4609509E-06) number of electron 325.9999816 magnetization augmentation part 9.2320595 magnetization Broyden mixing: rms(total) = 0.36197E-03 rms(broyden)= 0.35918E-03 rms(prec ) = 0.38067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 7.6059 3.8419 2.8547 2.2224 2.2224 1.7889 1.0155 1.0155 1.0594 1.0594 0.9755 0.9755 0.8598 0.8598 0.2932 0.8433 0.8433 0.7446 0.7446 0.4693 0.7234 0.7234 0.5508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.06826218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07256802 PAW double counting = 34622.55045383 -33953.05592208 entropy T*S EENTRO = -0.07885224 eigenvalues EBANDS = -2599.91363380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98891638 eV energy without entropy = -445.91006414 energy(sigma->0) = -445.96263230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9025753E-05 (-0.1173720E-06) number of electron 325.9999816 magnetization augmentation part 9.2320595 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24097.62285786 -Hartree energ DENC = -38786.06803933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07291410 PAW double counting = 34622.88168208 -33953.38722987 entropy T*S EENTRO = -0.07885548 eigenvalues EBANDS = -2599.91412897 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98892540 eV energy without entropy = -445.91006992 energy(sigma->0) = -445.96264024 -------------------------------------------------------------------------------------------------------- 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 -89.9431 2 -89.9453 3 -89.9363 4 -89.9273 5 -90.0744 6 -90.0924 7 -89.8172 8 -90.2846 9 -89.8094 10 -90.2769 11 -89.7465 12 -89.9044 13 -89.9437 14 -89.9324 15 -90.0264 16 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0.807E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51095 7.79788 0.67848 0.001481 0.009033 0.002164 6.51534 9.75628 4.81641 -0.001620 0.010871 0.001095 0.76306 7.79067 2.08794 0.003037 0.004502 0.001955 0.76553 9.71460 3.44606 -0.000441 0.004870 0.012016 6.59620 13.74150 4.76251 0.012409 -0.004552 0.012175 0.79972 13.62400 3.30501 0.031651 0.005876 -0.009303 6.50535 11.62182 0.71566 -0.003885 0.007200 -0.006030 6.48224 5.82364 4.79318 0.000157 -0.003200 -0.002288 0.76521 11.61802 2.09159 -0.000175 -0.018253 -0.026711 0.73303 5.80399 3.39917 0.002461 0.000019 0.005798 2.70299 16.69342 5.60300 -0.086348 0.036840 0.193853 6.51437 7.80459 6.12500 0.002646 0.001035 0.004091 6.51257 9.73775 10.17215 0.004094 0.006109 -0.010741 0.76633 7.84051 7.52735 0.002369 -0.000415 -0.007557 0.77217 9.83383 8.80675 -0.001294 0.002865 -0.005488 6.52954 13.61740 10.30828 0.009609 0.013943 -0.006020 0.79181 13.76112 8.89545 0.023567 0.222740 -0.063712 6.52274 11.75871 6.07607 0.003542 0.004842 -0.007283 6.48299 5.80617 10.21517 0.002530 -0.000996 -0.002926 0.77690 11.82564 7.48447 -0.004629 -0.019344 -0.011296 0.73752 5.83653 8.83171 0.001941 0.006949 -0.000438 2.67836 7.79856 0.67919 0.003588 -0.003085 0.003178 2.68211 9.76274 4.81461 0.005588 -0.039737 -0.027690 4.59459 7.80221 2.08700 0.000263 0.009384 0.001137 4.60034 9.72479 3.45078 0.005047 0.014282 0.000553 2.70906 13.70720 4.71120 -0.009249 0.013537 0.054903 4.66565 13.71031 3.36595 -0.018797 0.030025 0.004039 2.70768 11.61891 0.74280 0.013929 -0.003130 0.013429 2.64807 5.81986 4.79146 0.000719 0.003875 -0.005146 4.62035 11.66575 2.14672 0.009332 0.013262 0.001059 4.56566 5.81560 3.40156 0.000425 -0.001525 0.000807 2.67566 7.80549 6.11747 0.000582 -0.014180 0.011536 2.68785 9.74345 10.18312 0.003398 -0.001560 -0.008603 4.59244 7.81838 7.51634 0.002638 0.007907 -0.003255 4.59739 9.79679 8.80320 0.005989 0.010096 -0.005156 2.71020 13.60105 10.33332 0.001660 0.008180 0.015947 4.60259 13.71687 8.87616 -0.012749 0.058240 -0.014374 2.69274 11.76081 6.07275 0.005992 -0.014447 0.014698 2.65315 5.80607 10.21681 0.002489 -0.004591 -0.002888 4.60548 11.77928 7.48828 0.008886 -0.004863 -0.005561 4.56717 5.82415 8.82797 0.001735 0.001058 0.002443 4.50369 16.79244 8.08251 -0.021272 -0.020271 -0.045844 2.59335 14.99318 5.68676 0.000210 -0.023315 -0.058907 0.86516 14.93075 2.25772 0.004730 0.004864 0.009523 2.56631 4.51431 5.85659 0.000390 0.008817 0.004444 0.64832 4.49380 2.34001 0.003002 0.001134 -0.000012 2.78977 14.92432 0.50895 -0.002830 -0.001516 0.001408 0.84434 15.31194 8.45052 -0.027725 -0.273359 0.194543 2.56609 4.50167 0.44515 0.001325 -0.001534 0.001874 0.65106 4.55669 7.73673 0.002066 0.002379 0.000005 6.70786 14.96156 5.84463 0.031796 0.021350 -0.002647 4.72880 14.97545 2.27228 0.014226 -0.017770 0.000607 6.39593 4.52018 5.86051 0.003272 -0.002554 0.000254 4.48298 4.50789 2.33913 0.002887 -0.002679 0.001369 6.59979 14.94376 0.48178 0.003204 0.008612 -0.005009 4.54920 15.12574 8.06822 -0.025014 0.015111 0.019771 6.39772 4.50150 0.44319 0.002025 -0.001706 -0.000733 4.48166 4.53715 7.74147 0.003145 -0.000162 0.000434 0.09508 15.05023 1.61524 -0.011792 0.005578 -0.015900 7.15569 4.43894 6.51338 -0.000053 -0.002629 -0.000539 1.40696 4.40337 1.68848 0.000885 0.000270 0.001592 2.01990 15.04870 1.15704 -0.012689 0.003272 0.004599 0.85937 15.84764 7.60613 0.103245 0.074587 -0.178389 7.15652 4.40792 1.09420 0.000687 -0.001045 -0.000940 1.41399 4.45796 7.08967 0.001599 0.003723 0.000912 7.27375 15.76677 5.74755 -0.037607 -0.034819 0.019984 3.94388 15.08544 1.64639 0.006789 0.005726 -0.012269 3.32560 4.42564 6.50845 0.001362 0.006297 -0.001374 5.24167 4.41640 1.68764 -0.000527 -0.002167 0.000790 5.83974 15.06222 1.14618 -0.003007 -0.003309 0.008506 3.32472 4.41195 1.09690 0.001418 -0.001202 -0.000376 5.24272 4.44608 7.09101 0.001718 -0.000686 0.002656 3.34231 19.08132 7.09567 -0.047458 -0.005306 -0.039112 3.38548 17.44954 7.00454 -0.002131 -0.049833 0.052344 6.00415 17.24884 7.78844 -0.039766 0.050803 0.005626 2.04159 17.30510 4.25942 -0.112127 0.057485 0.024709 4.19094 17.19468 9.59983 -0.014282 -0.002265 -0.059467 1.07929 16.75201 6.34089 0.000097 -0.052070 0.010238 3.34816 20.05734 7.14425 0.000476 0.116729 0.034775 4.23351 16.70976 4.89922 0.133160 -0.260203 -0.103858 ----------------------------------------------------------------------------------- total drift: 0.027135 -0.019611 0.070515 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9889254020 eV energy without entropy= -445.9100699209 energy(sigma->0) = -445.96264024 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.929 0.061 1.714 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.919 0.173 1.797 6 0.714 0.920 0.153 1.787 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.597 0.893 0.459 1.948 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.718 0.903 0.153 1.775 17 0.708 0.904 0.182 1.794 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.725 0.924 0.057 1.705 25 0.723 0.933 0.063 1.719 26 0.706 0.925 0.183 1.815 27 0.714 0.904 0.152 1.771 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.148 1.770 32 0.725 0.926 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.719 0.906 0.154 1.779 37 0.707 0.903 0.176 1.786 38 0.727 0.921 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.948 0.478 2.055 43 1.244 2.952 0.006 4.202 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.938 0.009 4.194 48 1.241 2.953 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.946 0.009 4.198 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.964 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 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 0.135 0.006 0.000 0.141 63 0.133 0.006 0.000 0.140 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.139 74 1.009 2.072 0.006 3.088 75 1.475 3.748 0.006 5.228 76 1.473 3.752 0.005 5.230 77 1.474 3.748 0.006 5.228 78 1.471 3.740 0.003 5.214 79 1.471 3.743 0.007 5.221 80 1.475 3.733 0.004 5.212 -------------------------------------------------- tot 61.81 110.33 5.04 177.17 total amount of memory used by VASP MPI-rank0 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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): 781.996 User time (sec): 780.264 System time (sec): 1.732 Elapsed time (sec): 782.113 Maximum memory used (kb): 1589576. Average memory used (kb): N/A Minor page faults: 174257 Major page faults: 0 Voluntary context switches: 8296