vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 12:05:27 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 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36 5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.39 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.847 0.459 0.067- 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 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.344 0.660 0.519- 76 1.61 43 1.71 78 1.73 74 1.73 80 1.82 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.309 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 2.38 16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.103 0.542 0.822- 48 1.61 16 2.38 36 2.39 20 2.40 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.39 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.350 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38 27 0.607 0.542 0.312- 52 1.68 26 2.37 5 2.37 30 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 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 0.693- 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 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39 37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 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- 38 2.38 35 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.339 0.593 0.524- 26 1.64 11 1.71 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.67 48 0.112 0.603 0.779- 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 0.869 0.592 0.537- 66 0.99 5 1.64 52 0.616 0.591 0.210- 67 1.01 27 1.68 53 0.834 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.596 0.743- 37 1.63 42 1.65 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 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.094 0.627 0.707- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.952 0.621 0.532- 51 0.99 67 0.515 0.595 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.750 0.647- 79 1.01 74 0.449 0.688 0.646- 42 1.70 11 1.73 75 0.794 0.680 0.721- 42 1.60 76 0.277 0.681 0.387- 11 1.61 77 0.543 0.681 0.879- 42 1.60 78 0.137 0.664 0.582- 11 1.73 79 0.435 0.790 0.662- 73 1.01 80 0.565 0.676 0.469- 11 1.82 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) 0.849351170 0.307863510 0.062550570 0.849966100 0.385312420 0.444385170 0.099273670 0.307579500 0.192438000 0.099436550 0.383580710 0.317564520 0.859882270 0.542735250 0.438377870 0.102881280 0.537673940 0.305439470 0.847131780 0.459109340 0.066553580 0.845703660 0.229934650 0.442198580 0.099291270 0.458648860 0.192086100 0.095438680 0.229158600 0.313709160 0.344394830 0.659969180 0.519322750 0.849919030 0.308186970 0.565044800 0.849331490 0.384594460 0.939035200 0.099575750 0.309413670 0.694559830 0.100516290 0.387948390 0.813012850 0.851739620 0.537427620 0.950350100 0.102957030 0.542059270 0.822204440 0.851152710 0.464393090 0.560342770 0.845694860 0.229174520 0.942533720 0.100843280 0.466017530 0.690342470 0.095859660 0.230344780 0.814951700 0.349388630 0.307889970 0.062694330 0.350022950 0.384705600 0.443431740 0.599428550 0.308098010 0.192406990 0.600484590 0.384145560 0.317869100 0.350460510 0.540199550 0.434408000 0.606940770 0.541604270 0.312423660 0.353730450 0.458916580 0.068691250 0.345332430 0.229577740 0.442051220 0.601862500 0.461197720 0.199419330 0.595603770 0.229616160 0.313953430 0.348882260 0.307799060 0.564841950 0.351204900 0.384730360 0.939655310 0.599305730 0.308612230 0.693427510 0.600157100 0.386723590 0.812069240 0.353319200 0.537091630 0.952738640 0.600732670 0.541021650 0.820387980 0.351410650 0.463229030 0.561138440 0.345851560 0.229197340 0.942690500 0.601351840 0.464902010 0.690844720 0.595673010 0.229929420 0.814692750 0.597615170 0.661307990 0.744202250 0.338786420 0.592513070 0.523650050 0.113026230 0.589518090 0.209145310 0.334619000 0.178039240 0.540421710 0.084339600 0.177410140 0.215951790 0.363314610 0.589440690 0.046529500 0.111694300 0.602894730 0.779028780 0.334613330 0.177683320 0.041054710 0.084786170 0.179766020 0.713976680 0.868678960 0.591776740 0.537409230 0.616336840 0.591178900 0.209827490 0.834381020 0.178516310 0.540868410 0.584792230 0.177957360 0.215908950 0.861999450 0.590065000 0.043523480 0.594945000 0.596234980 0.742764280 0.834644680 0.177667510 0.040911350 0.584517930 0.179111790 0.714376990 0.013035830 0.594183700 0.149416880 0.933553430 0.175263590 0.601086680 0.183345800 0.173885490 0.155822070 0.263108460 0.594019150 0.106830160 0.094043810 0.626889470 0.706830650 0.933628220 0.174070350 0.101061910 0.184303850 0.175969690 0.654184720 0.951529570 0.621457150 0.532454350 0.514967210 0.595262010 0.150633670 0.433621660 0.174709860 0.600717690 0.683765140 0.174351390 0.155763290 0.763296170 0.594158310 0.105343520 0.433641330 0.174193420 0.101186410 0.683863200 0.175619200 0.654338090 0.442736210 0.750272410 0.647254730 0.448500010 0.687623450 0.645665110 0.794058140 0.679860530 0.720778290 0.276813330 0.680764060 0.386830110 0.542603830 0.680527610 0.879040730 0.137258440 0.664355430 0.581668050 0.435245160 0.789538790 0.662019020 0.564547890 0.676063590 0.468934520 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) 0.84935117 0.30786351 0.06255057 0.84996610 0.38531242 0.44438517 0.09927367 0.30757950 0.19243800 0.09943655 0.38358071 0.31756452 0.85988227 0.54273525 0.43837787 0.10288128 0.53767394 0.30543947 0.84713178 0.45910934 0.06655358 0.84570366 0.22993465 0.44219858 0.09929127 0.45864886 0.19208610 0.09543868 0.22915860 0.31370916 0.34439483 0.65996918 0.51932275 0.84991903 0.30818697 0.56504480 0.84933149 0.38459446 0.93903520 0.09957575 0.30941367 0.69455983 0.10051629 0.38794839 0.81301285 0.85173962 0.53742762 0.95035010 0.10295703 0.54205927 0.82220444 0.85115271 0.46439309 0.56034277 0.84569486 0.22917452 0.94253372 0.10084328 0.46601753 0.69034247 0.09585966 0.23034478 0.81495170 0.34938863 0.30788997 0.06269433 0.35002295 0.38470560 0.44343174 0.59942855 0.30809801 0.19240699 0.60048459 0.38414556 0.31786910 0.35046051 0.54019955 0.43440800 0.60694077 0.54160427 0.31242366 0.35373045 0.45891658 0.06869125 0.34533243 0.22957774 0.44205122 0.60186250 0.46119772 0.19941933 0.59560377 0.22961616 0.31395343 0.34888226 0.30779906 0.56484195 0.35120490 0.38473036 0.93965531 0.59930573 0.30861223 0.69342751 0.60015710 0.38672359 0.81206924 0.35331920 0.53709163 0.95273864 0.60073267 0.54102165 0.82038798 0.35141065 0.46322903 0.56113844 0.34585156 0.22919734 0.94269050 0.60135184 0.46490201 0.69084472 0.59567301 0.22992942 0.81469275 0.59761517 0.66130799 0.74420225 0.33878642 0.59251307 0.52365005 0.11302623 0.58951809 0.20914531 0.33461900 0.17803924 0.54042171 0.08433960 0.17741014 0.21595179 0.36331461 0.58944069 0.04652950 0.11169430 0.60289473 0.77902878 0.33461333 0.17768332 0.04105471 0.08478617 0.17976602 0.71397668 0.86867896 0.59177674 0.53740923 0.61633684 0.59117890 0.20982749 0.83438102 0.17851631 0.54086841 0.58479223 0.17795736 0.21590895 0.86199945 0.59006500 0.04352348 0.59494500 0.59623498 0.74276428 0.83464468 0.17766751 0.04091135 0.58451793 0.17911179 0.71437699 0.01303583 0.59418370 0.14941688 0.93355343 0.17526359 0.60108668 0.18334580 0.17388549 0.15582207 0.26310846 0.59401915 0.10683016 0.09404381 0.62688947 0.70683065 0.93362822 0.17407035 0.10106191 0.18430385 0.17596969 0.65418472 0.95152957 0.62145715 0.53245435 0.51496721 0.59526201 0.15063367 0.43362166 0.17470986 0.60071769 0.68376514 0.17435139 0.15576329 0.76329617 0.59415831 0.10534352 0.43364133 0.17419342 0.10118641 0.68386320 0.17561920 0.65433809 0.44273621 0.75027241 0.64725473 0.44850001 0.68762345 0.64566511 0.79405814 0.67986053 0.72077829 0.27681333 0.68076406 0.38683011 0.54260383 0.68052761 0.87904073 0.13725844 0.66435543 0.58166805 0.43524516 0.78953879 0.66201902 0.56454789 0.67606359 0.46893452 position of ions in cartesian coordinates (Angst): 6.50866295 7.79701283 0.67787679 6.51337522 9.75849941 4.81591763 0.76074406 7.78981993 2.08550064 0.76199223 9.71464178 3.44152927 6.58936382 13.74542149 4.75081496 0.78838954 13.61723774 3.31012695 6.49165554 11.62749497 0.72125845 6.48071172 5.82337093 4.79222098 0.76087893 11.61583276 2.08168701 0.73135615 5.80371654 3.39974773 2.63913202 16.71451145 5.62803567 6.51301452 7.80520484 6.12353741 6.50851214 9.74031621 10.17656861 0.76305893 7.83627249 7.52712546 0.77026638 9.82525851 8.81083164 6.52696588 13.61099939 10.29919112 0.78897002 13.72830148 8.91044329 6.52246833 11.76131228 6.07258029 6.48064428 5.80411973 10.21448298 0.77277214 11.80245317 7.48142084 0.73458216 5.83375797 8.83184346 2.67740001 7.79768296 0.67943475 2.68226087 9.74313097 4.80558506 4.59348092 7.80295182 2.08516458 4.60157346 9.72894728 3.44483008 2.68561393 13.68120184 4.70779244 4.65104781 13.71677806 3.38581643 2.71067181 11.62261309 0.74442494 2.64631694 5.81433176 4.79062400 4.61213252 11.68038570 2.16115913 4.56417125 5.81530479 3.40239495 2.67351965 7.79538055 6.12133907 2.69131827 9.74375804 10.18328890 4.59253974 7.81597506 7.51485422 4.59906387 9.79423899 8.80060549 2.70752036 13.60249004 10.32507635 4.60347452 13.70202251 8.89075784 2.69289495 11.73183106 6.08120317 2.65029509 5.80469767 10.21618205 4.60821929 11.77420129 7.48686385 4.56470184 5.82323848 8.82903715 4.57958481 16.74841842 8.06511328 2.59615422 15.00610451 5.67493174 0.86613130 14.93025305 2.26656210 2.56421886 4.50905740 5.85669058 0.64630279 4.49312469 2.34032570 2.78411619 14.92829280 0.50425229 0.85592459 15.26903251 8.44253744 2.56417541 4.50004330 0.44492057 0.64972490 4.55279018 7.73755092 6.65677374 14.98745607 5.82404355 4.72305084 14.97231506 2.27395506 6.39394519 4.52113977 5.86153158 4.48132134 4.50698369 2.33986143 6.60558799 14.94410420 0.47167527 4.55912303 15.10036635 8.04952962 6.39596565 4.49964289 0.44336694 4.47921935 4.53622102 7.74188918 0.09989487 15.04841522 1.61926958 7.15391329 4.43876073 6.51413263 1.40499720 4.40385870 1.68868429 2.01622644 15.04424780 1.15774622 0.72066712 15.87672810 7.66010753 7.15448641 4.40854050 1.09523419 1.41233883 4.45664356 7.08956990 7.29166625 15.73914807 5.77034623 3.94624523 15.07572472 1.63245625 3.32288614 4.42473686 6.51013379 5.23976064 4.41565817 1.68804727 5.84921488 15.04777219 1.14163512 3.32303688 4.41165739 1.09658343 5.24051209 4.44776698 7.09123201 3.39273185 19.00154911 7.01446780 3.43690043 17.41488902 6.99724067 6.08494693 17.21828375 7.81126173 2.12124823 17.24116674 4.19217848 4.15802741 17.23517836 9.52639294 1.05182515 16.82559849 6.30368789 3.33532719 19.99601730 7.17447224 4.32618694 17.12212169 5.08196532 -------------------------------------------------------------------------------------------------------- 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 2350 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2100560E+04 (-0.1160150E+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 = 23875.73248240 -Hartree energ DENC = -38055.79793654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02488222 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00316781 eigenvalues EBANDS = -529.48976610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.56018267 eV energy without entropy = 2100.55701486 energy(sigma->0) = 2100.55912674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240137E+04 (-0.2150900E+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 = 23875.73248240 -Hartree energ DENC = -38055.79793654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02488222 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01683744 eigenvalues EBANDS = -2769.64016244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.57654404 eV energy without entropy = -139.59338148 energy(sigma->0) = -139.58215652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3263872E+03 (-0.3230405E+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 = 23875.73248240 -Hartree energ DENC = -38055.79793654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02488222 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02134230 eigenvalues EBANDS = -3095.98921011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.96377144 eV energy without entropy = -465.94242914 energy(sigma->0) = -465.95665734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1240140E+02 (-0.1235283E+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 = 23875.73248240 -Hartree energ DENC = -38055.79793654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02488222 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02209323 eigenvalues EBANDS = -3108.38985569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.36516796 eV energy without entropy = -478.34307473 energy(sigma->0) = -478.35780355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4754361E+00 (-0.4752125E+00) number of electron 325.9999785 magnetization augmentation part 12.2076968 magnetization Broyden mixing: rms(total) = 0.42650E+01 rms(broyden)= 0.42616E+01 rms(prec ) = 0.44530E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38055.79793654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02488222 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02215895 eigenvalues EBANDS = -3108.86522605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.84060403 eV energy without entropy = -478.81844508 energy(sigma->0) = -478.83321771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3111814E+02 (-0.1448641E+02) number of electron 325.9999804 magnetization augmentation part 9.3826991 magnetization Broyden mixing: rms(total) = 0.26925E+01 rms(broyden)= 0.26904E+01 rms(prec ) = 0.27487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 0.9053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38460.43108680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31936790 PAW double counting = 19863.60042450 -19194.63248595 entropy T*S EENTRO = 0.01581348 eigenvalues EBANDS = -2693.20885851 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.72246878 eV energy without entropy = -447.73828226 energy(sigma->0) = -447.72773994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2459771E+00 (-0.3052709E+01) number of electron 325.9999805 magnetization augmentation part 9.1084155 magnetization Broyden mixing: rms(total) = 0.13417E+01 rms(broyden)= 0.13396E+01 rms(prec ) = 0.14095E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.1979 0.8043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38507.08892544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13966119 PAW double counting = 26763.60496183 -26094.52099600 entropy T*S EENTRO = -0.00900535 eigenvalues EBANDS = -2650.21654454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.47649171 eV energy without entropy = -447.46748636 energy(sigma->0) = -447.47348993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.2983387E+00 (-0.7563249E+00) number of electron 325.9999806 magnetization augmentation part 8.9729489 magnetization Broyden mixing: rms(total) = 0.98820E+00 rms(broyden)= 0.98520E+00 rms(prec ) = 0.10634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 1.2857 1.2857 0.5001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38515.39812627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.81264926 PAW double counting = 30690.98088161 -30021.60672820 entropy T*S EENTRO = 0.00587695 eigenvalues EBANDS = -2644.58706300 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.17815305 eV energy without entropy = -447.18403000 energy(sigma->0) = -447.18011203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1564265E+01 (-0.5937329E+00) number of electron 325.9999805 magnetization augmentation part 9.3643249 magnetization Broyden mixing: rms(total) = 0.44358E+00 rms(broyden)= 0.43916E+00 rms(prec ) = 0.50542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 2.2445 0.9752 0.9752 0.4376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38528.97475456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.05072022 PAW double counting = 32727.69558412 -32058.08436023 entropy T*S EENTRO = -0.03511015 eigenvalues EBANDS = -2630.88032365 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61388765 eV energy without entropy = -445.57877750 energy(sigma->0) = -445.60218427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.4772013E+00 (-0.7575967E+00) number of electron 325.9999807 magnetization augmentation part 9.0641791 magnetization Broyden mixing: rms(total) = 0.60519E+00 rms(broyden)= 0.60113E+00 rms(prec ) = 0.68520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 2.2881 1.0699 1.0699 0.7189 0.3660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38559.83443054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11340527 PAW double counting = 34825.98932080 -34156.58519303 entropy T*S EENTRO = 0.01689411 eigenvalues EBANDS = -2603.40544213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09108892 eV energy without entropy = -446.10798303 energy(sigma->0) = -446.09672029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.6053455E+00 (-0.2269964E+00) number of electron 325.9999805 magnetization augmentation part 9.1990038 magnetization Broyden mixing: rms(total) = 0.11356E+00 rms(broyden)= 0.10682E+00 rms(prec ) = 0.11680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 2.3413 1.0523 1.0523 0.7616 0.7616 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38565.14236583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35925357 PAW double counting = 34810.38689184 -34140.90314609 entropy T*S EENTRO = -0.07451191 eigenvalues EBANDS = -2597.72622163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48574345 eV energy without entropy = -445.41123154 energy(sigma->0) = -445.46090615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3533654E-01 (-0.2051853E-01) number of electron 325.9999805 magnetization augmentation part 9.1555542 magnetization Broyden mixing: rms(total) = 0.12921E+00 rms(broyden)= 0.12894E+00 rms(prec ) = 0.14428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0777 2.2871 1.2467 1.1915 0.9314 0.9314 0.6003 0.3558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38564.85500575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47371848 PAW double counting = 34787.76561149 -34118.24427531 entropy T*S EENTRO = -0.05629516 eigenvalues EBANDS = -2598.21919034 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52107999 eV energy without entropy = -445.46478483 energy(sigma->0) = -445.50231494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2230542E-02 (-0.9946330E-02) number of electron 325.9999805 magnetization augmentation part 9.2163877 magnetization Broyden mixing: rms(total) = 0.81533E-01 rms(broyden)= 0.80381E-01 rms(prec ) = 0.90477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1580 2.3052 2.3052 0.9903 0.9903 0.8680 0.8680 0.5834 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38564.84396557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43978401 PAW double counting = 34661.92453285 -33992.35667394 entropy T*S EENTRO = -0.07442437 eigenvalues EBANDS = -2598.22245903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51884945 eV energy without entropy = -445.44442508 energy(sigma->0) = -445.49404133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.1020077E-01 (-0.7668993E-02) number of electron 325.9999805 magnetization augmentation part 9.1678460 magnetization Broyden mixing: rms(total) = 0.11202E+00 rms(broyden)= 0.11132E+00 rms(prec ) = 0.12709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 2.5675 2.5675 0.8918 0.8918 0.9601 0.9601 0.8126 0.4983 0.3499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38565.40368367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55494924 PAW double counting = 34544.82295683 -33875.23662285 entropy T*S EENTRO = -0.05545042 eigenvalues EBANDS = -2597.82555595 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52905022 eV energy without entropy = -445.47359980 energy(sigma->0) = -445.51056674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.4457298E-03 (-0.8565136E-02) number of electron 325.9999805 magnetization augmentation part 9.2391201 magnetization Broyden mixing: rms(total) = 0.99940E-01 rms(broyden)= 0.98611E-01 rms(prec ) = 0.11446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 2.6638 2.3484 0.9647 0.9647 1.0354 1.0354 0.6958 0.6958 0.3478 0.4608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.15518240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58808009 PAW double counting = 34486.18010668 -33816.56165894 entropy T*S EENTRO = -0.07465897 eigenvalues EBANDS = -2597.11964755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52860449 eV energy without entropy = -445.45394552 energy(sigma->0) = -445.50371816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4362390E-02 (-0.7948188E-03) number of electron 325.9999805 magnetization augmentation part 9.2099448 magnetization Broyden mixing: rms(total) = 0.14626E-01 rms(broyden)= 0.13780E-01 rms(prec ) = 0.17293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 2.9697 2.3382 1.3904 0.9283 0.9283 0.8987 0.8987 0.7208 0.5957 0.3472 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.78525098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64385029 PAW double counting = 34514.18568513 -33844.58638751 entropy T*S EENTRO = -0.07041453 eigenvalues EBANDS = -2596.52608111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52424210 eV energy without entropy = -445.45382757 energy(sigma->0) = -445.50077059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2855975E-02 (-0.2070334E-03) number of electron 325.9999805 magnetization augmentation part 9.2020356 magnetization Broyden mixing: rms(total) = 0.67509E-02 rms(broyden)= 0.64632E-02 rms(prec ) = 0.89442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 3.0001 2.3848 1.3000 1.3000 0.9709 0.9709 0.8073 0.7252 0.7252 0.5959 0.3474 0.4585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38567.24959183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68370867 PAW double counting = 34512.50853741 -33842.91979278 entropy T*S EENTRO = -0.07004938 eigenvalues EBANDS = -2596.09426677 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52709807 eV energy without entropy = -445.45704870 energy(sigma->0) = -445.50374828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1761858E-02 (-0.8485960E-04) number of electron 325.9999805 magnetization augmentation part 9.1973346 magnetization Broyden mixing: rms(total) = 0.20598E-01 rms(broyden)= 0.20478E-01 rms(prec ) = 0.23478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 3.0264 2.3298 2.0965 1.1377 1.1377 0.9230 0.9230 0.8367 0.7561 0.7561 0.5654 0.3471 0.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.89201069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67470674 PAW double counting = 34509.07806916 -33839.48600937 entropy T*S EENTRO = -0.06785113 eigenvalues EBANDS = -2596.45012125 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52885993 eV energy without entropy = -445.46100880 energy(sigma->0) = -445.50624289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1897668E-02 (-0.7319074E-04) number of electron 325.9999805 magnetization augmentation part 9.2033187 magnetization Broyden mixing: rms(total) = 0.35601E-02 rms(broyden)= 0.33665E-02 rms(prec ) = 0.47263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 2.8911 2.8911 2.4364 0.9598 0.9598 1.1430 0.9841 0.9841 0.7592 0.7592 0.7179 0.6023 0.3472 0.4423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.76451460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67586575 PAW double counting = 34510.34726898 -33840.75469911 entropy T*S EENTRO = -0.06957811 eigenvalues EBANDS = -2596.57945712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53075760 eV energy without entropy = -445.46117949 energy(sigma->0) = -445.50756490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1909447E-02 (-0.4725560E-04) number of electron 325.9999805 magnetization augmentation part 9.2058291 magnetization Broyden mixing: rms(total) = 0.67831E-02 rms(broyden)= 0.67362E-02 rms(prec ) = 0.78152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 3.1375 3.0951 2.4397 1.1489 1.1489 0.9115 0.9115 1.0257 1.0257 0.7877 0.7877 0.8329 0.5770 0.3471 0.4413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.58256432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67458955 PAW double counting = 34513.74557634 -33844.15295869 entropy T*S EENTRO = -0.07016033 eigenvalues EBANDS = -2596.76150620 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53266705 eV energy without entropy = -445.46250671 energy(sigma->0) = -445.50928027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1217232E-02 (-0.6358229E-04) number of electron 325.9999805 magnetization augmentation part 9.2005058 magnetization Broyden mixing: rms(total) = 0.11953E-01 rms(broyden)= 0.11865E-01 rms(prec ) = 0.13669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 4.6950 2.7138 2.2911 2.2911 1.2762 0.9406 0.9406 0.9514 0.9514 0.7999 0.7999 0.7737 0.7737 0.5884 0.3472 0.4420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.36413434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67276369 PAW double counting = 34512.16287540 -33842.57033482 entropy T*S EENTRO = -0.06835298 eigenvalues EBANDS = -2596.98105783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53388428 eV energy without entropy = -445.46553129 energy(sigma->0) = -445.51109995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3990825E-03 (-0.2742283E-04) number of electron 325.9999805 magnetization augmentation part 9.2048706 magnetization Broyden mixing: rms(total) = 0.20089E-02 rms(broyden)= 0.18036E-02 rms(prec ) = 0.20341E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 5.6461 2.5300 2.5300 2.4209 1.2284 1.0767 1.0767 0.9196 0.9196 0.9143 0.9143 0.7699 0.7699 0.3472 0.6938 0.5913 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.23430179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66817388 PAW double counting = 34507.76002818 -33838.16511187 entropy T*S EENTRO = -0.06966877 eigenvalues EBANDS = -2597.10775960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53428336 eV energy without entropy = -445.46461460 energy(sigma->0) = -445.51106044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1940618E-03 (-0.6265852E-05) number of electron 325.9999805 magnetization augmentation part 9.2045618 magnetization Broyden mixing: rms(total) = 0.10573E-02 rms(broyden)= 0.10563E-02 rms(prec ) = 0.11734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 6.5838 2.7551 2.5179 1.9648 1.4578 1.0094 1.0094 0.9546 0.9546 1.0956 0.9207 0.9207 0.7729 0.7729 0.7156 0.3472 0.5881 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.20094356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67013948 PAW double counting = 34508.95886135 -33839.36364205 entropy T*S EENTRO = -0.06951710 eigenvalues EBANDS = -2597.14373214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53447742 eV energy without entropy = -445.46496032 energy(sigma->0) = -445.51130506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9826396E-04 (-0.1834294E-05) number of electron 325.9999805 magnetization augmentation part 9.2051856 magnetization Broyden mixing: rms(total) = 0.20120E-02 rms(broyden)= 0.19990E-02 rms(prec ) = 0.23097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 6.8227 2.8841 2.4452 2.0322 2.0322 1.0333 1.0333 1.1264 0.9293 0.9293 0.9555 0.9555 0.7693 0.7693 0.8303 0.3472 0.7085 0.5891 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.17915143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67029245 PAW double counting = 34511.61342850 -33842.01841801 entropy T*S EENTRO = -0.06973122 eigenvalues EBANDS = -2597.16535257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53457569 eV energy without entropy = -445.46484446 energy(sigma->0) = -445.51133195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6445341E-04 (-0.1462412E-05) number of electron 325.9999805 magnetization augmentation part 9.2042148 magnetization Broyden mixing: rms(total) = 0.39847E-03 rms(broyden)= 0.36692E-03 rms(prec ) = 0.44225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 7.1537 2.9823 2.2896 2.0761 2.0761 1.3896 1.0289 1.0289 0.9408 0.9408 1.0131 1.0131 0.7713 0.7713 0.3472 0.8544 0.7435 0.7435 0.5885 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.17691703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67217629 PAW double counting = 34513.54074979 -33843.94673517 entropy T*S EENTRO = -0.06953920 eigenvalues EBANDS = -2597.16873142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53464014 eV energy without entropy = -445.46510093 energy(sigma->0) = -445.51146040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3927830E-04 (-0.4285957E-06) number of electron 325.9999805 magnetization augmentation part 9.2042249 magnetization Broyden mixing: rms(total) = 0.36988E-03 rms(broyden)= 0.36968E-03 rms(prec ) = 0.40849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 7.5214 3.3126 2.4799 2.2972 1.7876 1.7876 1.0331 1.0331 0.9294 0.9294 1.0981 1.0981 0.3472 0.7716 0.7716 0.8943 0.8943 0.4421 0.5884 0.7198 0.7037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.14020728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67125591 PAW double counting = 34513.20202198 -33843.60794613 entropy T*S EENTRO = -0.06957519 eigenvalues EBANDS = -2597.20458531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53467942 eV energy without entropy = -445.46510423 energy(sigma->0) = -445.51148769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2741133E-04 (-0.2141173E-06) number of electron 325.9999805 magnetization augmentation part 9.2040733 magnetization Broyden mixing: rms(total) = 0.44188E-03 rms(broyden)= 0.43863E-03 rms(prec ) = 0.50898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 7.5748 3.3489 2.5429 2.5429 1.7905 1.7905 1.0591 1.0591 1.0751 1.0751 0.9304 0.9304 1.0026 0.3472 0.8475 0.8475 0.7740 0.7740 0.4421 0.5886 0.7176 0.7176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.09920609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67025435 PAW double counting = 34512.89573607 -33843.30144323 entropy T*S EENTRO = -0.06951706 eigenvalues EBANDS = -2597.24488747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53470683 eV energy without entropy = -445.46518977 energy(sigma->0) = -445.51153448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9719843E-05 (-0.1204949E-06) number of electron 325.9999805 magnetization augmentation part 9.2040733 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23875.73248240 -Hartree energ DENC = -38566.07941509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66963611 PAW double counting = 34512.21289218 -33842.61840510 entropy T*S EENTRO = -0.06957039 eigenvalues EBANDS = -2597.26421087 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53471655 eV energy without entropy = -445.46514616 energy(sigma->0) = -445.51152642 -------------------------------------------------------------------------------------------------------- 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 -89.8515 2 -89.8640 3 -89.8487 4 -89.8471 5 -89.9753 6 -89.9633 7 -89.7191 8 -90.2006 9 -89.7237 10 -90.1930 11 -90.2937 12 -89.8237 13 -89.8599 14 -89.8495 15 -89.9379 16 -90.0852 17 -90.0912 18 -89.8370 19 -90.1844 20 -89.8811 21 -90.1985 22 -89.8527 23 -89.8748 24 -89.8532 25 -89.8335 26 -89.9666 27 -90.0265 28 -89.7206 29 -90.2017 30 -89.7426 31 -90.1970 32 -89.8249 33 -89.8705 34 -89.8341 35 -89.9043 36 -90.0709 37 -90.2277 38 -89.8532 39 -90.1852 40 -89.8952 41 -90.1964 42 -90.3475 43 -76.1982 44 -76.7688 45 -76.9737 46 -76.9759 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loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 30088.93571-35816.83951 29603.57055 91.05479 42.05590 28.31039 Hartree 34484.94405-29438.88173 33519.93555 29.26788 46.36211 30.79232 E(xc) -1327.82222 -1329.32243 -1327.13197 0.29947 -0.11110 -0.19858 Local -68834.03633 60987.01280-67342.98329 -118.11089 -92.44719 -66.94628 n-local 891.22191 906.68875 909.20954 -0.71613 0.41025 3.52192 augment -22.57280 -20.33797 -24.53760 -0.38721 -0.06053 1.07539 Kinetic 4567.01141 4545.22047 4499.34126 -3.49165 4.12864 3.25049 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.7616092 -21.9029565 -18.0393129 -2.0837501 0.3380699 -0.1943482 in kB -5.9124616 -16.6847347 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0.135E+02 -.163E+02 -.429E+02 0.635E-03 -.190E-02 0.192E-02 0.186E+03 -.755E+03 -.236E+02 -.213E+03 0.765E+03 0.331E+02 0.268E+02 -.978E+01 -.953E+01 -.225E-02 -.220E-02 -.467E-03 0.197E+02 -.830E+03 -.368E+02 -.223E+02 0.873E+03 0.438E+02 0.262E+01 -.435E+02 -.722E+01 -.222E-03 0.212E-02 0.261E-03 -.231E+03 -.748E+03 0.249E+03 0.256E+03 0.757E+03 -.259E+03 -.262E+02 -.967E+01 0.994E+01 0.110E-02 -.199E-02 -.342E-02 ----------------------------------------------------------------------------------------------- -.904E+02 0.639E+02 0.425E+02 -.568E-13 0.171E-11 0.114E-12 0.905E+02 -.638E+02 -.425E+02 -.117E-02 -.361E-01 -.174E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50866 7.79701 0.67788 0.001677 0.000137 -0.009343 6.51338 9.75850 4.81592 -0.000102 -0.004167 -0.004559 0.76074 7.78982 2.08550 0.000699 -0.000896 0.014401 0.76199 9.71464 3.44153 -0.003843 -0.003860 0.001195 6.58936 13.74542 4.75081 -0.046341 -0.047567 0.052559 0.78839 13.61724 3.31013 0.030344 0.000731 -0.017571 6.49166 11.62749 0.72126 0.008841 -0.022507 -0.012254 6.48071 5.82337 4.79222 0.000716 -0.003937 0.008222 0.76088 11.61583 2.08169 -0.000452 0.011017 0.024228 0.73136 5.80372 3.39975 0.002634 0.000331 -0.008238 2.63913 16.71451 5.62804 0.550597 -0.218592 -0.112863 6.51301 7.80520 6.12354 0.001212 -0.005438 -0.008808 6.50851 9.74032 10.17657 0.009209 -0.001478 0.003594 0.76306 7.83627 7.52713 0.002408 -0.005293 0.011198 0.77027 9.82526 8.81083 -0.010411 -0.014179 0.007363 6.52697 13.61100 10.29919 0.012944 -0.022907 0.044760 0.78897 13.72830 8.91044 -0.003027 0.055023 -0.069310 6.52247 11.76131 6.07258 -0.007472 0.005328 -0.027258 6.48064 5.80412 10.21448 0.001446 0.003674 0.007442 0.77277 11.80245 7.48142 0.003862 0.049820 0.040370 0.73458 5.83376 8.83184 0.000791 0.000510 -0.009993 2.67740 7.79768 0.67943 0.001173 -0.001231 -0.010044 2.68226 9.74313 4.80559 -0.000695 0.028172 0.000623 4.59348 7.80295 2.08516 0.003253 -0.001597 0.017218 4.60157 9.72895 3.44483 0.005154 -0.024843 0.015606 2.68561 13.68120 4.70779 0.119104 0.329527 0.155768 4.65105 13.71678 3.38582 -0.023889 -0.052896 -0.077791 2.71067 11.62261 0.74442 -0.003639 0.003129 -0.017147 2.64632 5.81433 4.79062 0.001982 0.001796 0.007547 4.61213 11.68039 2.16116 0.025690 -0.058885 -0.051875 4.56417 5.81530 3.40239 0.000477 0.004020 -0.010363 2.67352 7.79538 6.12134 0.003805 0.005015 -0.015735 2.69132 9.74376 10.18329 -0.009943 0.005222 0.009720 4.59254 7.81598 7.51485 0.000020 0.002001 0.017878 4.59906 9.79424 8.80061 0.002785 -0.003276 -0.000273 2.70752 13.60249 10.32508 -0.015086 -0.017835 0.035716 4.60347 13.70202 8.89076 -0.013275 -0.105717 0.013730 2.69289 11.73183 6.08120 -0.010428 0.119113 -0.037927 2.65030 5.80470 10.21618 0.000663 0.000858 0.006546 4.60822 11.77420 7.48686 0.004929 -0.010566 0.033182 4.56470 5.82324 8.82904 0.003088 -0.001236 -0.009256 4.57958 16.74842 8.06511 -0.242540 0.190413 -0.052734 2.59615 15.00610 5.67493 0.370448 0.576096 -0.325018 0.86613 14.93025 2.26656 -0.017159 0.006905 -0.033604 2.56422 4.50906 5.85669 0.004185 0.007287 0.000250 0.64630 4.49312 2.34033 0.002492 0.000980 -0.000921 2.78412 14.92829 0.50425 0.007531 -0.006311 0.013764 0.85592 15.26903 8.44254 -0.021611 0.434776 -0.286387 2.56418 4.50004 0.44492 0.002448 -0.000510 0.001985 0.64972 4.55279 7.73755 0.002222 0.001223 -0.002765 6.65677 14.98746 5.82404 0.059744 -0.008161 0.012652 4.72305 14.97232 2.27396 -0.034328 0.016164 0.032482 6.39395 4.52114 5.86153 0.004155 -0.001095 -0.000786 4.48132 4.50698 2.33986 0.003536 0.002329 0.000879 6.60559 14.94410 0.47168 -0.048215 -0.001594 0.036480 4.55912 15.10037 8.04953 0.109214 0.119023 0.043517 6.39597 4.49964 0.44337 0.002414 0.000797 0.000776 4.47922 4.53622 7.74189 0.003283 -0.001210 -0.000936 0.09989 15.04842 1.61927 0.006113 -0.004221 0.010879 7.15391 4.43876 6.51413 -0.000238 -0.000097 -0.001376 1.40500 4.40386 1.68868 -0.000280 -0.001542 0.000963 2.01623 15.04425 1.15775 0.022707 -0.004448 -0.021128 0.72067 15.87673 7.66011 0.204923 -0.438386 0.278346 7.15449 4.40854 1.09523 0.000017 -0.002661 -0.001789 1.41234 4.45664 7.08957 -0.001299 -0.001369 0.001852 7.29167 15.73915 5.77035 -0.070775 0.017812 -0.101659 3.94625 15.07572 1.63246 0.016561 -0.015579 0.064723 3.32289 4.42474 6.51013 0.000924 0.000502 -0.002958 5.23976 4.41566 1.68805 -0.000312 -0.000318 0.001037 5.84921 15.04777 1.14164 0.015630 0.021334 -0.019060 3.32304 4.41166 1.09658 -0.000986 -0.000741 0.000085 5.24051 4.44777 7.09123 -0.000742 -0.003507 0.001810 3.39273 19.00155 7.01447 -0.100658 0.956683 0.354839 3.43690 17.41489 6.99724 -0.203315 0.064402 0.084950 6.08495 17.21828 7.81126 -0.226714 -0.064228 0.017568 2.12125 17.24117 4.19218 -0.174134 -0.066604 0.127093 4.15803 17.23518 9.52639 0.162719 -0.116158 0.116768 1.05183 16.82560 6.30369 0.114987 0.020885 -0.053869 3.33533 19.99602 7.17447 0.061906 -0.806692 -0.221849 4.32619 17.12212 5.08197 -0.685753 -0.888699 -0.095116 ----------------------------------------------------------------------------------- total drift: 0.053885 -0.020174 0.063180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5347165488 eV energy without entropy= -445.4651461598 energy(sigma->0) = -445.51152642 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.714 3 0.725 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.704 0.922 0.170 1.796 6 0.711 0.927 0.153 1.792 7 0.726 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.594 0.871 0.435 1.900 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.716 0.912 0.153 1.782 17 0.706 0.909 0.186 1.801 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.914 0.054 1.694 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.724 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.705 0.918 0.172 1.794 27 0.712 0.912 0.151 1.775 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.728 0.931 0.058 1.717 31 0.706 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.913 0.154 1.782 37 0.707 0.908 0.173 1.787 38 0.726 0.920 0.056 1.702 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.627 0.950 0.483 2.060 43 1.241 2.942 0.005 4.189 44 1.247 2.937 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.235 2.962 0.007 4.205 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 1.246 2.937 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.238 2.969 0.005 4.212 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 0.135 0.006 0.000 0.141 63 0.134 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 0.143 0.006 0.000 0.149 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.125 0.006 0.000 0.132 74 1.018 2.054 0.007 3.079 75 1.475 3.747 0.006 5.227 76 1.474 3.749 0.005 5.228 77 1.475 3.747 0.006 5.228 78 1.470 3.745 0.003 5.219 79 1.472 3.731 0.006 5.208 80 1.484 3.675 0.003 5.162 -------------------------------------------------- tot 61.79 110.26 5.00 177.05 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): 795.186 User time (sec): 793.358 System time (sec): 1.828 Elapsed time (sec): 795.304 Maximum memory used (kb): 1579892. Average memory used (kb): N/A Minor page faults: 177232 Major page faults: 0 Voluntary context switches: 8507