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 2025.07.01 11:36:34 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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!!) 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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.323 0.593 0.615- 39 1.60 99 1.62 51 1.62 94 1.65 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.658 0.653- 92 1.63 97 1.65 82 1.68 62 1.69 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.66 30 0.538 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.69 31 0.579 0.514 0.716- 95 1.66 100 1.68 92 1.68 101 1.75 94 2.08 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.302 0.188 0.553- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.356 0.439 0.595- 10 1.60 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.66 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.378 0.690 0.564- 14 1.61 10 1.62 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.592- 14 1.62 3 1.62 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.864 0.520- 14 1.63 12 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.919 0.537 0.679- 29 1.66 24 1.69 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.201 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.437 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.110 0.653- 17 1.65 30 1.69 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.663- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.829 0.718 0.586- 28 1.66 24 1.68 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.882 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.69 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.660 0.590 0.662- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.411 0.601 0.675- 117 1.00 10 1.65 31 2.08 95 0.543 0.355 0.695- 30 1.61 31 1.66 96 0.541 0.275 0.584- 110 0.99 30 1.66 97 0.833 0.783 0.700- 112 0.98 24 1.65 98 0.120 0.368 0.673- 113 0.98 29 1.62 99 0.169 0.649 0.628- 114 0.97 10 1.62 100 0.696 0.483 0.767- 115 0.97 31 1.68 101 0.470 0.595 0.765- 116 0.96 31 1.75 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.612 0.228 0.561- 96 0.99 111 0.082 0.015 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.98 113 0.148 0.271 0.674- 98 0.98 114 0.115 0.614 0.660- 99 0.97 115 0.782 0.532 0.765- 100 0.97 116 0.509 0.604 0.803- 101 0.96 117 0.385 0.641 0.713- 94 1.00 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.124541830 0.129961410 0.386084840 0.370210980 0.123859960 0.307220580 0.303206300 0.089440330 0.609406720 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342314540 0.347744210 0.536818300 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322606710 0.592799850 0.615053120 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342758730 0.840635260 0.539349830 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.810718700 0.123962060 0.617497730 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834915940 0.353492080 0.536090090 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.811544020 0.657950760 0.653234080 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837177100 0.855652890 0.545318380 0.963212150 0.387111650 0.650806660 0.538402180 0.227707450 0.651637240 0.578998760 0.514024120 0.716465070 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302077790 0.187964210 0.552777720 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.355594970 0.439098160 0.594790600 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195593350 0.407361390 0.513513450 0.263719420 0.072158670 0.356370560 0.151167830 0.071961880 0.637383070 0.010392970 0.146599630 0.336202620 0.896433740 0.230991860 0.658529310 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378158830 0.689571200 0.563524960 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374642630 0.945187990 0.591578830 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183987300 0.863839110 0.519686900 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.919038570 0.537320350 0.679098350 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782452920 0.201010520 0.556212710 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919904470 0.428901840 0.585860410 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703048740 0.436806900 0.514387110 0.755190000 0.099409530 0.359906590 0.665576610 0.110285220 0.653144050 0.504645980 0.187864810 0.338000330 0.392571840 0.150388080 0.663029620 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.828582860 0.717551270 0.586461670 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.881502670 0.978771220 0.594610430 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689852640 0.906769150 0.519187890 0.772605710 0.623934630 0.359856240 0.660331070 0.590357070 0.661765450 0.516571310 0.683355240 0.334295690 0.411076590 0.600826730 0.674924500 0.543366270 0.355150580 0.695365970 0.540517450 0.274875590 0.583527350 0.832819070 0.782784950 0.699885530 0.119834700 0.367519550 0.672985080 0.168901960 0.648587420 0.628273350 0.696132380 0.482706450 0.767286890 0.469697370 0.594574040 0.765389510 0.099541930 0.113974870 0.107530950 0.196114970 0.299730350 0.072810360 0.092330130 0.614014030 0.109825910 0.206428920 0.790040500 0.071129010 0.588746660 0.085845650 0.108308260 0.685490120 0.265978660 0.071851230 0.589016970 0.585547950 0.108580270 0.690978830 0.763712720 0.071174540 0.612492320 0.227650390 0.561406310 0.081500870 0.015321990 0.618996190 0.768665500 0.858833830 0.695431820 0.147727570 0.270925910 0.674269230 0.115164060 0.614156880 0.660287480 0.782173020 0.532382510 0.764854160 0.508812060 0.604094390 0.802983800 0.385420560 0.640786790 0.712708680 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 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 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 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.217E-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 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 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 = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 59 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 : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12454183 0.12996141 0.38608484 0.37021098 0.12385996 0.30722058 0.30320630 0.08944033 0.60940672 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34231454 0.34774421 0.53681830 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32260671 0.59279985 0.61505312 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34275873 0.84063526 0.53934983 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81071870 0.12396206 0.61749773 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83491594 0.35349208 0.53609009 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81154402 0.65795076 0.65323408 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83717710 0.85565289 0.54531838 0.96321215 0.38711165 0.65080666 0.53840218 0.22770745 0.65163724 0.57899876 0.51402412 0.71646507 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30207779 0.18796421 0.55277772 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35559497 0.43909816 0.59479060 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19559335 0.40736139 0.51351345 0.26371942 0.07215867 0.35637056 0.15116783 0.07196188 0.63738307 0.01039297 0.14659963 0.33620262 0.89643374 0.23099186 0.65852931 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37815883 0.68957120 0.56352496 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37464263 0.94518799 0.59157883 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18398730 0.86383911 0.51968690 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.91903857 0.53732035 0.67909835 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78245292 0.20101052 0.55621271 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91990447 0.42890184 0.58586041 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70304874 0.43680690 0.51438711 0.75519000 0.09940953 0.35990659 0.66557661 0.11028522 0.65314405 0.50464598 0.18786481 0.33800033 0.39257184 0.15038808 0.66302962 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82858286 0.71755127 0.58646167 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88150267 0.97877122 0.59461043 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68985264 0.90676915 0.51918789 0.77260571 0.62393463 0.35985624 0.66033107 0.59035707 0.66176545 0.51657131 0.68335524 0.33429569 0.41107659 0.60082673 0.67492450 0.54336627 0.35515058 0.69536597 0.54051745 0.27487559 0.58352735 0.83281907 0.78278495 0.69988553 0.11983470 0.36751955 0.67298508 0.16890196 0.64858742 0.62827335 0.69613238 0.48270645 0.76728689 0.46969737 0.59457404 0.76538951 0.09954193 0.11397487 0.10753095 0.19611497 0.29973035 0.07281036 0.09233013 0.61401403 0.10982591 0.20642892 0.79004050 0.07112901 0.58874666 0.08584565 0.10830826 0.68549012 0.26597866 0.07185123 0.58901697 0.58554795 0.10858027 0.69097883 0.76371272 0.07117454 0.61249232 0.22765039 0.56140631 0.08150087 0.01532199 0.61899619 0.76866550 0.85883383 0.69543182 0.14772757 0.27092591 0.67426923 0.11516406 0.61415688 0.66028748 0.78217302 0.53238251 0.76485416 0.50881206 0.60409439 0.80298380 0.38542056 0.64078679 0.71270868 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95453921 0.87153520 14.27698563 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33562242 3.38853086 12.57640735 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14358302 5.77643143 14.40926768 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33995075 8.19141898 12.63571523 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.89990244 1.20792598 14.46653922 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13568809 3.44453994 12.55934708 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.90794462 6.41128275 15.30375899 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15772156 8.33775557 12.77554450 9.38584742 3.77213979 15.24689017 5.24636313 2.21885426 15.26634873 5.64194920 5.00881551 16.78511439 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94354265 1.83158341 12.95029954 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.46503118 4.27871298 13.93456384 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90592419 3.96945974 12.03042878 2.56976642 0.70313717 8.34893544 1.47302771 0.70121959 14.93240660 0.10127243 1.42851371 7.87644740 8.73513722 2.25085860 15.42781395 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68490065 6.71940244 13.20208243 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65063767 9.21021423 13.85931952 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79283113 8.41752472 12.17505839 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.95540592 5.23582143 15.90969883 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62447164 1.95871083 13.03077338 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96384353 4.17935678 13.72535021 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85073190 4.25638621 12.05089661 7.35881302 0.96867827 8.43177642 6.48559147 1.07465447 15.30164980 4.91743192 1.83061483 7.91856357 3.82534563 1.46542958 15.53324577 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07397653 6.99204919 13.73943634 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.58964410 9.53745997 13.93034288 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72214488 8.83584876 12.16336775 7.52851727 6.07981869 8.43059684 6.43447725 5.75262820 15.50362920 5.03363615 6.65883213 7.83177245 4.00566184 5.85464792 15.81191521 5.29473481 3.46070090 16.29081143 5.26697500 2.67847571 13.67069203 8.11525552 7.62770704 16.39669423 1.16770766 3.58122810 15.76647910 1.64583475 6.32004337 14.71898700 6.78333667 4.70364611 17.97575173 4.57688148 5.79371971 17.93130052 0.96996842 1.11060761 2.51920069 1.91100702 2.92066844 1.70577781 0.89969433 5.98314919 2.57296628 2.01150945 7.69840744 1.66638768 5.73693585 0.83650748 2.53741126 6.67963509 2.59178118 1.68330762 5.73956984 5.70576660 2.54378382 6.73311883 7.44186113 1.66745435 5.96832116 2.21829825 13.15244738 0.79417056 0.14930237 14.50164466 7.49012260 8.36875167 16.29235414 1.43950471 2.63998876 15.79656375 1.12219545 5.98454117 15.46900379 7.62174420 5.18770554 17.91875851 4.95802753 5.88648905 18.81204751 3.75566127 6.24403153 16.69711089 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 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 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 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 426132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12066. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4239852E+04 (-0.2386290E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -76116.42237173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30653307 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01188042 eigenvalues EBANDS = -1926.94743387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.85207445 eV energy without entropy = 4239.86395487 energy(sigma->0) = 4239.85603459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4668218E+04 (-0.4571387E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -76116.42237173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30653307 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01967517 eigenvalues EBANDS = -6595.19677546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.36571155 eV energy without entropy = -428.38538672 energy(sigma->0) = -428.37226994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139700E+03 (-0.5117286E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -76116.42237173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30653307 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02421732 eigenvalues EBANDS = -7109.17130275 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.33569669 eV energy without entropy = -942.35991402 energy(sigma->0) = -942.34376914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1227174E+02 (-0.1222648E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -76116.42237173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30653307 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02448260 eigenvalues EBANDS = -7121.44330805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.60743671 eV energy without entropy = -954.63191931 energy(sigma->0) = -954.61559757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.3906805E+00 (-0.3901450E+00) number of electron 560.0000341 magnetization augmentation part 51.9036611 magnetization Broyden mixing: rms(total) = 0.81137E+01 rms(broyden)= 0.81081E+01 rms(prec ) = 0.84256E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -76116.42237173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.30653307 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02414586 eigenvalues EBANDS = -7121.83365184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.99811724 eV energy without entropy = -955.02226310 energy(sigma->0) = -955.00616586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080012E+03 (-0.4700317E+02) number of electron 560.0000295 magnetization augmentation part 42.2696354 magnetization Broyden mixing: rms(total) = 0.37531E+01 rms(broyden)= 0.37508E+01 rms(prec ) = 0.37860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77430.29420194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.09655344 PAW double counting = 45843.79517077 -45447.15931548 entropy T*S EENTRO = 0.01247689 eigenvalues EBANDS = -5760.03208897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99692331 eV energy without entropy = -847.00940020 energy(sigma->0) = -847.00108228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4623931E+00 (-0.1456238E+01) number of electron 560.0000294 magnetization augmentation part 41.5793871 magnetization Broyden mixing: rms(total) = 0.14577E+01 rms(broyden)= 0.14575E+01 rms(prec ) = 0.14861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.2766 1.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77645.49581641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.22554128 PAW double counting = 65406.95923375 -65010.01984381 entropy T*S EENTRO = 0.01165552 eigenvalues EBANDS = -5555.79978256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53453026 eV energy without entropy = -846.54618577 energy(sigma->0) = -846.53841543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3510577E+00 (-0.9622127E-01) number of electron 560.0000295 magnetization augmentation part 41.7961114 magnetization Broyden mixing: rms(total) = 0.59629E+00 rms(broyden)= 0.59627E+00 rms(prec ) = 0.61417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 1.0854 1.0854 2.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77749.01814383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.14192771 PAW double counting = 75325.53752914 -74928.64475269 entropy T*S EENTRO = 0.01165192 eigenvalues EBANDS = -5455.79616684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18347259 eV energy without entropy = -846.19512452 energy(sigma->0) = -846.18735657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6824577E-01 (-0.4239767E-01) number of electron 560.0000295 magnetization augmentation part 41.7197922 magnetization Broyden mixing: rms(total) = 0.86494E-01 rms(broyden)= 0.86450E-01 rms(prec ) = 0.99086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 2.5173 1.0372 1.0372 1.4144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77883.39581282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09353459 PAW double counting = 83200.86046119 -82804.54081171 entropy T*S EENTRO = 0.01164787 eigenvalues EBANDS = -5326.72872792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11522682 eV energy without entropy = -846.12687469 energy(sigma->0) = -846.11910944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.4081795E-02 (-0.6767570E-02) number of electron 560.0000295 magnetization augmentation part 41.6777244 magnetization Broyden mixing: rms(total) = 0.57439E-01 rms(broyden)= 0.57409E-01 rms(prec ) = 0.68054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 2.5564 1.6998 1.0276 1.0276 0.6790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77910.70322139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64115736 PAW double counting = 82730.37995315 -82334.01924678 entropy T*S EENTRO = 0.01163503 eigenvalues EBANDS = -5300.00590437 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11114503 eV energy without entropy = -846.12278005 energy(sigma->0) = -846.11502337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5884694E-02 (-0.6656977E-03) number of electron 560.0000295 magnetization augmentation part 41.6907612 magnetization Broyden mixing: rms(total) = 0.31617E-01 rms(broyden)= 0.31614E-01 rms(prec ) = 0.43233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 2.4888 2.3029 1.0301 1.0301 1.0237 1.0237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77925.47692726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77404303 PAW double counting = 82514.68947425 -82118.24054824 entropy T*S EENTRO = 0.01164840 eigenvalues EBANDS = -5285.44743250 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10526033 eV energy without entropy = -846.11690873 energy(sigma->0) = -846.10914313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.5432444E-02 (-0.7383001E-03) number of electron 560.0000295 magnetization augmentation part 41.6915881 magnetization Broyden mixing: rms(total) = 0.12385E-01 rms(broyden)= 0.12372E-01 rms(prec ) = 0.23537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 2.9560 2.5139 1.1518 1.1518 0.9038 0.9439 0.9439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77947.67815101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92732175 PAW double counting = 82193.95421751 -81797.43483706 entropy T*S EENTRO = 0.01169797 eigenvalues EBANDS = -5263.46455903 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09982789 eV energy without entropy = -846.11152586 energy(sigma->0) = -846.10372721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1300142E-03 (-0.4963914E-03) number of electron 560.0000295 magnetization augmentation part 41.6969791 magnetization Broyden mixing: rms(total) = 0.14717E-01 rms(broyden)= 0.14710E-01 rms(prec ) = 0.19758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 3.1634 2.5372 1.1780 1.1780 1.1513 1.1513 0.8818 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77965.01517369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01542293 PAW double counting = 82109.87002404 -81713.30124651 entropy T*S EENTRO = 0.01175285 eigenvalues EBANDS = -5246.26495947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09969787 eV energy without entropy = -846.11145072 energy(sigma->0) = -846.10361549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3207655E-02 (-0.3391766E-03) number of electron 560.0000295 magnetization augmentation part 41.6948374 magnetization Broyden mixing: rms(total) = 0.10072E-01 rms(broyden)= 0.10062E-01 rms(prec ) = 0.13392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6509 3.6851 2.4517 2.4517 1.1509 1.1509 0.9220 1.0096 1.0182 1.0182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77975.93877027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05519941 PAW double counting = 82163.84677806 -81767.27879783 entropy T*S EENTRO = 0.01177447 eigenvalues EBANDS = -5235.38357136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10290553 eV energy without entropy = -846.11468000 energy(sigma->0) = -846.10683035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5251965E-02 (-0.1533989E-03) number of electron 560.0000295 magnetization augmentation part 41.6937061 magnetization Broyden mixing: rms(total) = 0.43831E-02 rms(broyden)= 0.43765E-02 rms(prec ) = 0.59124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7621 5.1859 2.7925 2.4720 1.0831 1.0831 1.1152 1.1152 0.9079 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77988.06346625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08994433 PAW double counting = 82277.66306406 -81881.10221039 entropy T*S EENTRO = 0.01184965 eigenvalues EBANDS = -5223.29182088 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10815749 eV energy without entropy = -846.12000714 energy(sigma->0) = -846.11210738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2165627E-02 (-0.5668254E-04) number of electron 560.0000295 magnetization augmentation part 41.6913814 magnetization Broyden mixing: rms(total) = 0.38208E-02 rms(broyden)= 0.38190E-02 rms(prec ) = 0.44608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7058 5.4946 2.7717 2.4750 0.9951 0.9951 1.1159 1.1159 1.0075 1.0075 0.8928 0.8928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77992.55349960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09876390 PAW double counting = 82275.23392488 -81878.67804233 entropy T*S EENTRO = 0.01186843 eigenvalues EBANDS = -5218.80782039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11032312 eV energy without entropy = -846.12219155 energy(sigma->0) = -846.11427927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.9807541E-03 (-0.1634884E-04) number of electron 560.0000295 magnetization augmentation part 41.6921237 magnetization Broyden mixing: rms(total) = 0.24229E-02 rms(broyden)= 0.24219E-02 rms(prec ) = 0.29560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7665 5.9150 2.7660 2.4529 1.4949 1.4949 1.1175 1.1175 0.9710 0.9520 0.9520 0.9823 0.9823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77993.26596416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09267599 PAW double counting = 82262.98699153 -81866.42963436 entropy T*S EENTRO = 0.01186574 eigenvalues EBANDS = -5218.09172060 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11130387 eV energy without entropy = -846.12316962 energy(sigma->0) = -846.11525912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1060501E-02 (-0.4325858E-05) number of electron 560.0000295 magnetization augmentation part 41.6921689 magnetization Broyden mixing: rms(total) = 0.10933E-02 rms(broyden)= 0.10927E-02 rms(prec ) = 0.15149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8874 7.2189 3.2362 2.5285 2.3810 0.9556 0.9556 1.1775 1.1775 1.0363 1.0363 0.9818 0.9818 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77993.99966534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08942607 PAW double counting = 82252.27741798 -81855.72169537 entropy T*S EENTRO = 0.01186964 eigenvalues EBANDS = -5217.35419934 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11236438 eV energy without entropy = -846.12423402 energy(sigma->0) = -846.11632092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.6344223E-03 (-0.3185856E-05) number of electron 560.0000295 magnetization augmentation part 41.6923674 magnetization Broyden mixing: rms(total) = 0.83566E-03 rms(broyden)= 0.83530E-03 rms(prec ) = 0.98679E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8756 7.3882 3.2657 2.5310 2.4274 1.3167 1.3167 0.9821 0.9821 1.0641 1.0641 1.1245 0.9862 0.9048 0.9048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77994.56301884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08552616 PAW double counting = 82248.28486264 -81851.73008370 entropy T*S EENTRO = 0.01187495 eigenvalues EBANDS = -5216.78664199 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11299880 eV energy without entropy = -846.12487375 energy(sigma->0) = -846.11695711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.1256886E-03 (-0.2940934E-05) number of electron 560.0000295 magnetization augmentation part 41.6923241 magnetization Broyden mixing: rms(total) = 0.66343E-03 rms(broyden)= 0.66234E-03 rms(prec ) = 0.75441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8200 7.4859 3.3300 2.6263 2.4457 1.1753 1.1753 1.1064 1.1064 1.0019 0.8977 0.8977 1.0452 1.0452 0.9806 0.9806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77994.58615535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08675308 PAW double counting = 82248.06524446 -81851.50980391 entropy T*S EENTRO = 0.01187785 eigenvalues EBANDS = -5216.76552261 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11312449 eV energy without entropy = -846.12500234 energy(sigma->0) = -846.11708377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5060821E-04 (-0.4146813E-06) number of electron 560.0000295 magnetization augmentation part 41.6924205 magnetization Broyden mixing: rms(total) = 0.37810E-03 rms(broyden)= 0.37797E-03 rms(prec ) = 0.45430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8695 7.7078 3.6845 2.7288 2.4312 1.5722 1.5722 1.1088 1.1088 0.9888 0.9888 1.1370 1.0816 1.0816 0.9252 0.9252 0.8702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77994.58059568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08629641 PAW double counting = 82247.32159686 -81850.76562314 entropy T*S EENTRO = 0.01187769 eigenvalues EBANDS = -5216.77120923 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11317509 eV energy without entropy = -846.12505279 energy(sigma->0) = -846.11713433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.5652740E-04 (-0.3681467E-06) number of electron 560.0000295 magnetization augmentation part 41.6923893 magnetization Broyden mixing: rms(total) = 0.20120E-03 rms(broyden)= 0.20097E-03 rms(prec ) = 0.24238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9081 8.1349 4.4803 2.8784 2.4917 1.9306 1.0238 1.0238 0.9840 0.9840 1.3049 1.3049 1.1393 1.0315 1.0315 0.8903 0.8903 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77994.59855538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08722687 PAW double counting = 82248.08436327 -81851.52789248 entropy T*S EENTRO = 0.01187872 eigenvalues EBANDS = -5216.75473460 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11323162 eV energy without entropy = -846.12511034 energy(sigma->0) = -846.11719120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1250875E-04 (-0.1951878E-06) number of electron 560.0000295 magnetization augmentation part 41.6923307 magnetization Broyden mixing: rms(total) = 0.17309E-03 rms(broyden)= 0.17300E-03 rms(prec ) = 0.19404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8967 8.1583 4.7060 2.8895 2.5210 2.0100 1.1414 1.1414 1.3778 1.3778 0.9863 0.9863 1.0786 1.0786 1.0949 1.0030 0.8751 0.8751 0.8403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77994.60969900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08776850 PAW double counting = 82248.25303641 -81851.69644543 entropy T*S EENTRO = 0.01187939 eigenvalues EBANDS = -5216.74426599 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11324413 eV energy without entropy = -846.12512352 energy(sigma->0) = -846.11720393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2875873E-05 (-0.1165614E-06) number of electron 560.0000295 magnetization augmentation part 41.6923307 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46009.86731099 -Hartree energ DENC = -77994.60929326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08775294 PAW double counting = 82248.61034279 -81852.05380272 entropy T*S EENTRO = 0.01187949 eigenvalues EBANDS = -5216.74460823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11324701 eV energy without entropy = -846.12512650 energy(sigma->0) = -846.11720684 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.2085 2 -90.2412 3 -90.0280 4 -89.9896 5 -89.9432 6 -90.2101 7 -90.2290 8 -90.0958 9 -90.1860 10 -89.9199 11 -89.9686 12 -90.3100 13 -90.1998 14 -90.1336 15 -90.3384 16 -90.2206 17 -90.9492 18 -90.0028 19 -90.2238 20 -90.1798 21 -90.2577 22 -90.1290 23 -90.1172 24 -90.4281 25 -89.9872 26 -90.4078 27 -90.1777 28 -91.0982 29 -90.5605 30 -90.3718 31 -90.2529 32 -75.5024 33 -76.1980 34 -76.1164 35 -75.8832 36 -76.5152 37 -75.9996 38 -76.1101 39 -75.7900 40 -76.0740 41 -76.0663 42 -76.0814 43 -75.6226 44 -76.1135 45 -76.1460 46 -76.1192 47 -76.5038 48 -75.5277 49 -75.8798 50 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1.07195 8.73013 3.43572 0.003331 -0.001755 0.054108 0.82611 8.53496 10.86184 0.367258 -0.182419 0.067331 3.47007 8.49364 5.35472 -0.006098 -0.041030 -0.000734 3.33995 8.19142 12.63572 0.083295 0.074307 -0.168256 6.05402 1.68671 9.06180 0.025925 -0.031402 -0.122794 8.43817 0.96283 7.22206 0.069742 -0.017905 -0.023195 7.89990 1.20793 14.46654 -0.129804 -0.006643 0.048591 5.77992 3.59475 3.48153 0.051815 -0.014150 0.069125 5.81259 4.13731 10.80144 -0.261593 0.806102 -0.127950 8.21829 3.38571 5.37797 0.023965 0.041074 0.000015 8.13569 3.44454 12.55935 -0.016859 -0.003316 0.003955 6.12592 6.61369 9.02469 -0.060509 -0.058876 0.196381 8.50051 5.89070 7.14882 0.058798 0.032678 0.106185 7.90794 6.41128 15.30376 -0.062692 0.061717 0.114260 5.85112 8.47203 3.45956 0.038175 0.000574 0.084795 5.71534 9.01134 10.85393 0.347996 -0.683640 0.626808 8.31669 8.28469 5.30648 -0.001001 0.005797 -0.025128 8.15772 8.33776 12.77554 -0.063704 -0.022897 0.089640 9.38585 3.77214 15.24689 -0.044396 0.131792 0.074430 5.24636 2.21885 15.26635 0.040010 -0.014735 0.124417 5.64195 5.00882 16.78511 -0.297295 0.179404 0.237326 0.66226 0.16681 2.42295 -0.010101 -0.010790 -0.012792 0.75887 0.29854 10.27441 -0.104755 -0.002007 -0.065399 2.90234 2.36454 6.28998 0.000558 0.027504 -0.004548 2.94354 1.83158 12.95030 -0.039514 -0.075526 -0.055013 1.46938 2.63659 2.52250 0.010236 0.029142 -0.020114 1.48663 2.71351 9.72389 -0.027581 -0.186386 -0.123362 4.03951 4.78911 6.27773 0.019715 -0.094967 -0.048384 3.46503 4.27871 13.93456 -0.082219 -0.103062 -0.009751 4.49760 3.02877 4.31449 0.043705 -0.020407 -0.030167 4.33448 3.67200 11.26242 -0.465586 -0.664535 1.223330 2.13493 4.26225 4.55615 -0.056256 0.022255 -0.020452 1.90592 3.96946 12.03043 -0.051853 0.021499 0.032293 2.56977 0.70314 8.34894 0.038631 -0.005384 -0.052215 1.47303 0.70122 14.93241 -0.062030 0.028894 0.047556 0.10127 1.42851 7.87645 -0.047365 0.019435 -0.060807 8.73514 2.25086 15.42781 0.087336 -0.003449 0.005598 0.45962 5.08884 2.57202 -0.005658 0.000297 -0.005571 0.65559 5.15467 10.10537 -0.260519 0.173307 -0.465319 2.96912 7.25033 6.28584 -0.017009 0.069229 -0.049544 3.68490 6.71940 13.20208 0.003772 0.026938 -0.226336 1.58035 7.44972 2.50044 0.007815 -0.014754 -0.016798 1.36834 7.60243 9.65692 -0.037359 0.113247 -0.005057 4.07443 9.68731 6.28742 0.019454 -0.049465 -0.018487 3.65064 9.21021 13.85932 0.008787 0.019936 0.033243 4.60886 7.90561 4.34981 0.032702 0.003526 -0.015439 4.25067 8.49844 11.33230 0.238461 0.088802 -0.208486 2.24022 9.12930 4.50392 -0.041350 0.024927 -0.015896 1.79283 8.41752 12.17506 -0.113888 0.034703 -0.056122 2.66471 5.64461 8.39878 0.068505 0.023501 -0.102381 0.24468 6.27738 7.66230 -0.026474 0.060502 -0.108355 8.95541 5.23582 15.90970 0.031791 0.163542 -0.020792 5.40179 9.64412 2.45033 0.005049 -0.012526 -0.022338 5.57307 0.80063 10.34514 0.088518 -0.039248 0.209225 7.93010 1.91788 6.01076 -0.028019 0.042466 -0.000137 7.62447 1.95871 13.03077 -0.012349 0.021066 0.003330 6.30340 2.32626 2.53849 -0.015128 0.013883 -0.016859 6.38445 3.18246 9.61212 0.080479 -0.086517 0.133806 8.53081 4.35370 6.64493 -0.010241 -0.108743 -0.076036 8.96384 4.17936 13.72535 0.007082 0.000272 -0.026976 9.46665 3.22759 4.35691 0.073551 -0.025589 -0.041004 9.18737 3.20005 11.41404 1.177862 -0.339430 -1.824876 6.94432 3.96806 4.55966 -0.064995 0.016507 -0.027270 6.85073 4.25639 12.05090 -0.011021 0.039153 -0.025425 7.35881 0.96868 8.43178 -0.067328 0.019304 0.035608 6.48559 1.07465 15.30165 -0.174600 0.054322 -0.030023 4.91743 1.83061 7.91856 0.044227 0.006459 0.037982 3.82535 1.46543 15.53325 0.004014 0.055455 -0.145940 5.36508 4.78358 2.47861 -0.008499 0.010684 -0.042633 5.69316 5.66081 10.26478 -0.190055 0.084703 -0.377621 8.01512 6.79763 5.89224 -0.032170 0.057763 -0.037981 8.07398 6.99205 13.73944 0.022064 0.017203 0.159568 6.34351 7.18914 2.52059 0.008239 0.006729 -0.020134 6.28342 8.11344 9.62901 -0.008412 0.095615 -0.116293 8.63301 9.22321 6.59846 0.008968 -0.045531 -0.021074 8.58964 9.53746 13.93034 -0.035268 -0.014751 0.005275 9.56397 8.15141 4.28599 0.082050 -0.022979 -0.028312 9.09184 8.09275 11.38789 -0.857813 0.324737 1.953953 7.04670 8.88143 4.49138 -0.080892 0.045364 -0.045172 6.72214 8.83585 12.16337 -0.036934 0.038422 -0.031827 7.52852 6.07982 8.43060 -0.000262 -0.014628 -0.052390 6.43448 5.75263 15.50363 0.054395 -0.021108 0.159434 5.03364 6.65883 7.83177 -0.023382 0.016653 -0.092428 4.00566 5.85465 15.81192 -0.044550 -0.065718 -0.299682 5.29473 3.46070 16.29081 0.167172 0.019418 0.079541 5.26697 2.67848 13.67069 0.036670 -0.060644 0.132986 8.11526 7.62771 16.39669 0.062421 0.059224 -0.140469 1.16771 3.58123 15.76648 0.043592 0.039379 -0.015791 1.64583 6.32004 14.71899 -0.291846 0.124154 -0.071443 6.78334 4.70365 17.97575 0.329223 0.009612 -0.126446 4.57688 5.79372 17.93130 0.390576 -0.450100 -0.409354 0.96997 1.11061 2.51920 0.001825 -0.015985 -0.005665 1.91101 2.92067 1.70578 0.005981 -0.015820 0.007881 0.89969 5.98315 2.57297 0.006700 0.002622 0.000213 2.01151 7.69841 1.66639 -0.002007 -0.010992 0.025222 5.73694 0.83651 2.53741 0.005031 -0.011251 -0.020770 6.67964 2.59178 1.68331 0.003288 -0.010911 0.009684 5.73957 5.70577 2.54378 0.014178 0.012872 -0.000576 6.73312 7.44186 1.66745 0.008920 -0.017532 0.019078 5.96832 2.21830 13.15245 -0.080508 0.066734 0.035399 0.79417 0.14930 14.50164 -0.070514 -0.038163 -0.014895 7.49012 8.36875 16.29235 0.122557 -0.036779 0.090379 1.43950 2.63999 15.79656 0.021869 0.016273 0.010620 1.12220 5.98454 15.46900 0.077912 -0.043723 0.018845 7.62174 5.18771 17.91876 0.102995 -0.070306 -0.044900 4.95803 5.88649 18.81205 0.275913 -0.100167 0.256769 3.75566 6.24403 16.69711 -0.432803 0.158953 -0.282354 ----------------------------------------------------------------------------------- total drift: 0.061740 0.017800 0.030186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1132470068 eV energy without entropy= -846.1251265004 energy(sigma->0) = -846.11720684 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.988 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.531 2.152 6 0.619 0.975 0.509 2.103 7 0.607 0.933 0.479 2.018 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.995 0.514 2.137 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.625 0.993 0.523 2.141 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.931 0.456 2.005 25 0.629 0.983 0.500 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.981 0.518 2.116 28 0.598 0.886 0.427 1.911 29 0.624 0.962 0.480 2.065 30 0.621 0.959 0.481 2.061 31 0.594 0.878 0.424 1.896 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.982 0.006 4.223 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.238 3.009 0.006 4.252 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.009 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.237 2.966 0.006 4.208 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.236 2.996 0.006 4.239 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.951 0.006 4.197 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.240 2.950 0.006 4.196 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.221 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.960 0.004 4.193 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.945 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.238 2.954 0.006 4.198 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.215 91 1.231 3.007 0.005 4.244 92 1.240 2.969 0.006 4.215 93 1.231 3.007 0.005 4.242 94 1.236 2.999 0.008 4.243 95 1.227 2.993 0.004 4.224 96 1.246 2.976 0.010 4.233 97 1.245 2.947 0.011 4.204 98 1.245 2.958 0.011 4.214 99 1.241 2.970 0.010 4.221 100 1.244 2.952 0.010 4.206 101 1.245 2.945 0.010 4.201 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.149 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.156 0.006 0.000 0.163 117 0.138 0.006 0.000 0.144 -------------------------------------------------- tot 108.08 239.26 16.07 363.40 total amount of memory used by VASP MPI-rank0 426132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12066. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1046.551 User time (sec): 853.133 System time (sec): 193.418 Elapsed time (sec): 1046.655 Maximum memory used (kb): 941112. Average memory used (kb): N/A Minor page faults: 305972 Major page faults: 0 Voluntary context switches: 22039