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 12:17:06 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 0.322 0.593 0.615- 39 1.60 99 1.62 51 1.63 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 1.64 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 0.618- 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 0.354 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 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.69 31 0.579 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.76 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 0.355 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 0.513- 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 0.689 0.563- 14 1.61 10 1.63 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 1.64 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 0.392 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 0.828 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 0.881 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 0.661 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 0.544 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 0.697 0.482 0.767- 115 0.97 31 1.69 101 0.469 0.594 0.766- 116 0.95 31 1.76 102 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 0.783 0.532 0.765- 100 0.97 116 0.509 0.604 0.803- 101 0.95 117 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 0.303063990 0.089363480 0.609390330 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342209590 0.347611970 0.536739590 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322438870 0.592639760 0.614957640 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342801350 0.840646290 0.539338160 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.810717430 0.124043850 0.617520780 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834887940 0.353505460 0.536069090 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.811899690 0.658240930 0.653303960 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837129200 0.855841680 0.545284460 0.963206440 0.387106560 0.650774310 0.538256740 0.227397980 0.651581080 0.578724550 0.513923960 0.716303960 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302078940 0.187852970 0.552701320 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.355321600 0.439031690 0.594635190 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195539610 0.407333190 0.513489420 0.263719420 0.072158670 0.356370560 0.151063440 0.072046630 0.637451060 0.010392970 0.146599630 0.336202620 0.896495930 0.230981160 0.658544650 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378064180 0.689478980 0.563411750 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374746510 0.945168550 0.591570240 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.184010150 0.863868240 0.519717250 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.919227670 0.537323130 0.679172450 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782337700 0.201079260 0.556209900 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919886740 0.428867770 0.585829880 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703045760 0.436825990 0.514376960 0.755190000 0.099409530 0.359906590 0.665685820 0.110337520 0.653201640 0.504645980 0.187864810 0.338000330 0.392242110 0.150422560 0.663041620 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.828488890 0.717719800 0.586430540 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.881192740 0.978676020 0.594677230 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689762380 0.906751920 0.519165330 0.772605710 0.623934630 0.359856240 0.660813680 0.590240790 0.661623620 0.516571310 0.683355240 0.334295690 0.410753770 0.600959840 0.674945890 0.543872980 0.354546710 0.695473520 0.540555670 0.275156640 0.583517060 0.833180850 0.783149460 0.699952340 0.119789180 0.367602820 0.672995460 0.168891780 0.648764100 0.628260150 0.696900930 0.482398780 0.767224780 0.469281760 0.594409320 0.765956540 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 0.612453250 0.227666880 0.561441310 0.081537660 0.015347870 0.618989730 0.768727870 0.858953560 0.695483310 0.147683190 0.271043020 0.674255370 0.115375100 0.614086140 0.660293000 0.782763260 0.532311210 0.764780390 0.509203350 0.603999630 0.802774130 0.384712760 0.641378510 0.712581180 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 0.30306399 0.08936348 0.60939033 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34220959 0.34761197 0.53673959 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32243887 0.59263976 0.61495764 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34280135 0.84064629 0.53933816 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81071743 0.12404385 0.61752078 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83488794 0.35350546 0.53606909 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81189969 0.65824093 0.65330396 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83712920 0.85584168 0.54528446 0.96320644 0.38710656 0.65077431 0.53825674 0.22739798 0.65158108 0.57872455 0.51392396 0.71630396 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30207894 0.18785297 0.55270132 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35532160 0.43903169 0.59463519 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19553961 0.40733319 0.51348942 0.26371942 0.07215867 0.35637056 0.15106344 0.07204663 0.63745106 0.01039297 0.14659963 0.33620262 0.89649593 0.23098116 0.65854465 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37806418 0.68947898 0.56341175 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37474651 0.94516855 0.59157024 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18401015 0.86386824 0.51971725 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.91922767 0.53732313 0.67917245 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78233770 0.20107926 0.55620990 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91988674 0.42886777 0.58582988 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70304576 0.43682599 0.51437696 0.75519000 0.09940953 0.35990659 0.66568582 0.11033752 0.65320164 0.50464598 0.18786481 0.33800033 0.39224211 0.15042256 0.66304162 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82848889 0.71771980 0.58643054 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88119274 0.97867602 0.59467723 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68976238 0.90675192 0.51916533 0.77260571 0.62393463 0.35985624 0.66081368 0.59024079 0.66162362 0.51657131 0.68335524 0.33429569 0.41075377 0.60095984 0.67494589 0.54387298 0.35454671 0.69547352 0.54055567 0.27515664 0.58351706 0.83318085 0.78314946 0.69995234 0.11978918 0.36760282 0.67299546 0.16889178 0.64876410 0.62826015 0.69690093 0.48239878 0.76722478 0.46928176 0.59440932 0.76595654 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 0.61245325 0.22766688 0.56144131 0.08153766 0.01534787 0.61898973 0.76872787 0.85895356 0.69548331 0.14768319 0.27104302 0.67425537 0.11537510 0.61408614 0.66029300 0.78276326 0.53231121 0.76478039 0.50920335 0.60399963 0.80277413 0.38471276 0.64137851 0.71258118 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95315250 0.87078635 14.27660165 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33459975 3.38724227 12.57456336 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14194753 5.77487147 14.40703080 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34036605 8.19152646 12.63544182 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.89989007 1.20872297 14.46707923 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13541525 3.44467032 12.55885510 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91141039 6.41411026 15.30539612 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15725481 8.33959520 12.77474984 9.38579178 3.77209019 15.24613229 5.24494592 2.21583868 15.26503304 5.63927721 5.00783952 16.78133996 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94355386 1.83049945 12.94850966 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.46236737 4.27806528 13.93092295 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90540053 3.96918495 12.02986582 2.56976642 0.70313717 8.34893544 1.47201050 0.70204542 14.93399945 0.10127243 1.42851371 7.87644740 8.73574322 2.25075434 15.42817333 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68397835 6.71850381 13.19943019 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65164991 9.21002481 13.85911828 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79305378 8.41780857 12.17576942 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.95724857 5.23584852 15.91143482 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62334890 1.95938065 13.03070755 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96367076 4.17902479 13.72463496 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85070286 4.25657223 12.05065882 7.35881302 0.96867827 8.43177642 6.48665565 1.07516410 15.30299900 4.91743192 1.83061483 7.91856357 3.82213264 1.46576556 15.53352690 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07306086 6.99369140 13.73870703 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.58662404 9.53653232 13.93190785 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72126535 8.83568087 12.16283922 7.52851727 6.07981869 8.43059684 6.43917996 5.75149513 15.50030645 5.03363615 6.65883213 7.83177245 4.00251618 5.85594499 15.81241633 5.29967236 3.45481660 16.29333108 5.26734743 2.68121435 13.67045096 8.11878082 7.63125895 16.39825944 1.16726410 3.58203951 15.76672228 1.64573555 6.32176499 14.71867775 6.79082567 4.70064808 17.97429663 4.57283164 5.79211463 17.94458471 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 5.96794045 2.21845893 13.15326735 0.79452905 0.14955456 14.50149332 7.49073036 8.36991835 16.29356043 1.43907226 2.64112992 15.79623905 1.12425189 5.98385186 15.46913311 7.62749569 5.18701077 17.91703025 4.96184039 5.88556567 18.80713543 3.74876424 6.24979744 16.69412386 -------------------------------------------------------------------------------------------------------- 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 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. 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 1342 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) : 0.4239405E+04 (-0.2386282E+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 = 45997.76398747 -Hartree energ DENC = -76104.67970748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26967390 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01118516 eigenvalues EBANDS = -1926.99782386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.40486127 eV energy without entropy = 4239.41604643 energy(sigma->0) = 4239.40858966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4667881E+04 (-0.4570974E+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 = 45997.76398747 -Hartree energ DENC = -76104.67970748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26967390 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02083157 eigenvalues EBANDS = -6594.91040726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.47570540 eV energy without entropy = -428.49653697 energy(sigma->0) = -428.48264925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138501E+03 (-0.5116072E+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 = 45997.76398747 -Hartree energ DENC = -76104.67970748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26967390 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02016785 eigenvalues EBANDS = -7108.75984761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.32580947 eV energy without entropy = -942.34597732 energy(sigma->0) = -942.33253209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1226751E+02 (-0.1222223E+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 = 45997.76398747 -Hartree energ DENC = -76104.67970748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26967390 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02033202 eigenvalues EBANDS = -7121.02752534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.59332303 eV energy without entropy = -954.61365505 energy(sigma->0) = -954.60010037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3903975E+00 (-0.3898628E+00) number of electron 560.0000374 magnetization augmentation part 51.9040655 magnetization Broyden mixing: rms(total) = 0.81124E+01 rms(broyden)= 0.81068E+01 rms(prec ) = 0.84244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -76104.67970748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26967390 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02010637 eigenvalues EBANDS = -7121.41769720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.98372054 eV energy without entropy = -955.00382691 energy(sigma->0) = -954.99042267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080036E+03 (-0.4701037E+02) number of electron 560.0000322 magnetization augmentation part 42.2672439 magnetization Broyden mixing: rms(total) = 0.37525E+01 rms(broyden)= 0.37502E+01 rms(prec ) = 0.37854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77417.45479939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.06770615 PAW double counting = 45834.26760410 -45437.62674555 entropy T*S EENTRO = 0.01184473 eigenvalues EBANDS = -5760.72692813 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98015962 eV energy without entropy = -846.99200435 energy(sigma->0) = -846.98410787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4561717E+00 (-0.1454462E+01) number of electron 560.0000319 magnetization augmentation part 41.5787462 magnetization Broyden mixing: rms(total) = 0.14577E+01 rms(broyden)= 0.14575E+01 rms(prec ) = 0.14860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.2762 1.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77631.95129303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.18241933 PAW double counting = 65381.48259575 -64984.53201912 entropy T*S EENTRO = 0.01161844 eigenvalues EBANDS = -5557.19846775 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52398791 eV energy without entropy = -846.53560635 energy(sigma->0) = -846.52786072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3496300E+00 (-0.9617867E-01) number of electron 560.0000321 magnetization augmentation part 41.7950697 magnetization Broyden mixing: rms(total) = 0.59659E+00 rms(broyden)= 0.59658E+00 rms(prec ) = 0.61442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 1.0849 1.0849 2.5026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77735.09681430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10014422 PAW double counting = 75288.94942896 -74892.04702885 entropy T*S EENTRO = 0.01162291 eigenvalues EBANDS = -5457.57286928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17435788 eV energy without entropy = -846.18598079 energy(sigma->0) = -846.17823219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6658054E-01 (-0.4223468E-01) number of electron 560.0000321 magnetization augmentation part 41.7189034 magnetization Broyden mixing: rms(total) = 0.86371E-01 rms(broyden)= 0.86327E-01 rms(prec ) = 0.98875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 2.5180 1.0371 1.0371 1.4163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77868.80257350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04382721 PAW double counting = 83155.31522733 -82758.98511443 entropy T*S EENTRO = 0.01161480 eigenvalues EBANDS = -5329.17191722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10777735 eV energy without entropy = -846.11939215 energy(sigma->0) = -846.11164895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3641678E-02 (-0.6836668E-02) number of electron 560.0000320 magnetization augmentation part 41.6766540 magnetization Broyden mixing: rms(total) = 0.57498E-01 rms(broyden)= 0.57468E-01 rms(prec ) = 0.67971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.5570 1.6862 1.0257 1.0257 0.6809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77896.16400239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60133072 PAW double counting = 82696.62672735 -82300.25610954 entropy T*S EENTRO = 0.01161035 eigenvalues EBANDS = -5302.40485062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10413567 eV energy without entropy = -846.11574601 energy(sigma->0) = -846.10800578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5547491E-02 (-0.6626184E-03) number of electron 560.0000321 magnetization augmentation part 41.6899746 magnetization Broyden mixing: rms(total) = 0.32013E-01 rms(broyden)= 0.32009E-01 rms(prec ) = 0.43445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4824 2.4918 2.2890 1.0329 1.0329 1.0239 1.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77910.48802190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72884076 PAW double counting = 82486.08842830 -82089.63076590 entropy T*S EENTRO = 0.01161434 eigenvalues EBANDS = -5288.28984225 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09858818 eV energy without entropy = -846.11020252 energy(sigma->0) = -846.10245962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.5226812E-02 (-0.7469020E-03) number of electron 560.0000321 magnetization augmentation part 41.6903967 magnetization Broyden mixing: rms(total) = 0.12424E-01 rms(broyden)= 0.12411E-01 rms(prec ) = 0.23468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 2.9398 2.5152 1.1485 1.1485 0.9075 0.9369 0.9369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77932.59719580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88456883 PAW double counting = 82160.62965569 -81764.10179087 entropy T*S EENTRO = 0.01162755 eigenvalues EBANDS = -5266.40138523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09336136 eV energy without entropy = -846.10498892 energy(sigma->0) = -846.09723722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.8637765E-04 (-0.4851648E-03) number of electron 560.0000321 magnetization augmentation part 41.6959559 magnetization Broyden mixing: rms(total) = 0.14760E-01 rms(broyden)= 0.14754E-01 rms(prec ) = 0.19819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 3.1568 2.5376 1.1715 1.1715 1.1463 1.1463 0.8828 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77949.45700820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96967487 PAW double counting = 82073.96716891 -81677.38909273 entropy T*S EENTRO = 0.01164217 eigenvalues EBANDS = -5249.67681848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09327499 eV energy without entropy = -846.10491716 energy(sigma->0) = -846.09715571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3124189E-02 (-0.3398720E-03) number of electron 560.0000321 magnetization augmentation part 41.6939426 magnetization Broyden mixing: rms(total) = 0.10211E-01 rms(broyden)= 0.10201E-01 rms(prec ) = 0.13539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6405 3.6361 2.4452 2.4452 1.1375 1.1375 0.9728 0.9728 1.0087 1.0087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77960.29423589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01009581 PAW double counting = 82124.86474207 -81728.28617634 entropy T*S EENTRO = 0.01164714 eigenvalues EBANDS = -5238.88363042 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09639918 eV energy without entropy = -846.10804631 energy(sigma->0) = -846.10028156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5191362E-02 (-0.1488984E-03) number of electron 560.0000320 magnetization augmentation part 41.6929284 magnetization Broyden mixing: rms(total) = 0.42577E-02 rms(broyden)= 0.42513E-02 rms(prec ) = 0.58765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7498 5.1070 2.7831 2.4789 1.0834 1.0834 1.1065 1.1065 0.9190 0.9154 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77972.26809698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04414067 PAW double counting = 82240.18871023 -81843.61736232 entropy T*S EENTRO = 0.01166650 eigenvalues EBANDS = -5226.94180710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10159054 eV energy without entropy = -846.11325703 energy(sigma->0) = -846.10547937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2217067E-02 (-0.5821431E-04) number of electron 560.0000320 magnetization augmentation part 41.6904690 magnetization Broyden mixing: rms(total) = 0.38445E-02 rms(broyden)= 0.38427E-02 rms(prec ) = 0.44991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7013 5.4416 2.7609 2.4841 1.0889 1.0889 0.9276 0.9276 1.0222 1.0222 0.9749 0.9749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77976.94394586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05490951 PAW double counting = 82239.60691460 -81843.04098673 entropy T*S EENTRO = 0.01167206 eigenvalues EBANDS = -5222.27352964 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10380761 eV energy without entropy = -846.11547966 energy(sigma->0) = -846.10769829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1014321E-02 (-0.1591361E-04) number of electron 560.0000320 magnetization augmentation part 41.6911878 magnetization Broyden mixing: rms(total) = 0.23944E-02 rms(broyden)= 0.23934E-02 rms(prec ) = 0.29337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7684 5.9037 2.7571 2.4594 1.5146 1.5146 1.1164 1.1164 0.9741 0.9441 0.9441 0.9879 0.9879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77977.71376736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04874976 PAW double counting = 82227.12335319 -81830.55600375 entropy T*S EENTRO = 0.01167136 eigenvalues EBANDS = -5221.49998360 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10482193 eV energy without entropy = -846.11649328 energy(sigma->0) = -846.10871238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.1072279E-02 (-0.4417120E-05) number of electron 560.0000320 magnetization augmentation part 41.6912077 magnetization Broyden mixing: rms(total) = 0.11302E-02 rms(broyden)= 0.11296E-02 rms(prec ) = 0.15393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8836 7.1953 3.2167 2.5291 2.3678 0.9570 0.9570 1.1731 1.1731 1.0309 1.0309 0.9876 0.9876 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77978.48536468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04555632 PAW double counting = 82215.98051854 -81819.41476722 entropy T*S EENTRO = 0.01167203 eigenvalues EBANDS = -5220.72466765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10589421 eV energy without entropy = -846.11756623 energy(sigma->0) = -846.10978488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.6175373E-03 (-0.3038908E-05) number of electron 560.0000320 magnetization augmentation part 41.6914023 magnetization Broyden mixing: rms(total) = 0.85475E-03 rms(broyden)= 0.85441E-03 rms(prec ) = 0.10075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8735 7.3754 3.2627 2.5204 2.4390 1.3164 1.3164 0.9885 0.9885 1.0608 1.0608 1.0835 1.0079 0.9041 0.9041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77979.02902618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04165680 PAW double counting = 82212.10878797 -81815.54402443 entropy T*S EENTRO = 0.01167345 eigenvalues EBANDS = -5220.17673783 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10651174 eV energy without entropy = -846.11818519 energy(sigma->0) = -846.11040289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1331426E-03 (-0.3052971E-05) number of electron 560.0000320 magnetization augmentation part 41.6913497 magnetization Broyden mixing: rms(total) = 0.68144E-03 rms(broyden)= 0.68035E-03 rms(prec ) = 0.76967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8198 7.4841 3.3228 2.6221 2.4570 1.2098 1.2098 1.0984 1.0984 0.9806 0.9031 0.9031 1.0478 1.0478 0.9560 0.9560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77979.05771328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04287157 PAW double counting = 82211.58727534 -81815.02196275 entropy T*S EENTRO = 0.01167434 eigenvalues EBANDS = -5220.14994856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10664489 eV energy without entropy = -846.11831922 energy(sigma->0) = -846.11053633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5120682E-04 (-0.4237511E-06) number of electron 560.0000320 magnetization augmentation part 41.6914459 magnetization Broyden mixing: rms(total) = 0.39496E-03 rms(broyden)= 0.39483E-03 rms(prec ) = 0.46577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8626 7.6771 3.6568 2.7156 2.4473 1.5622 1.5622 1.1046 1.1046 0.9909 0.9909 1.0940 1.0940 1.0938 0.8683 0.9195 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77979.05146427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04242218 PAW double counting = 82210.84792011 -81814.28199853 entropy T*S EENTRO = 0.01167418 eigenvalues EBANDS = -5220.15640823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10669609 eV energy without entropy = -846.11837027 energy(sigma->0) = -846.11058748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.5270178E-04 (-0.3628200E-06) number of electron 560.0000320 magnetization augmentation part 41.6914221 magnetization Broyden mixing: rms(total) = 0.20251E-03 rms(broyden)= 0.20226E-03 rms(prec ) = 0.24305E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9059 8.1325 4.4795 2.8740 2.4894 1.8716 1.3254 1.3254 1.0269 1.0269 0.9785 0.9785 1.1312 1.0274 1.0274 0.9233 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77979.06818680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04323459 PAW double counting = 82211.54676107 -81814.98039301 entropy T*S EENTRO = 0.01167444 eigenvalues EBANDS = -5220.14099755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10674879 eV energy without entropy = -846.11842324 energy(sigma->0) = -846.11064027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1295805E-04 (-0.1971232E-06) number of electron 560.0000320 magnetization augmentation part 41.6913706 magnetization Broyden mixing: rms(total) = 0.20121E-03 rms(broyden)= 0.20113E-03 rms(prec ) = 0.22129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8983 8.1510 4.7068 2.8879 2.5191 2.0330 1.3855 1.3855 1.1534 1.1534 0.9895 0.9895 1.0713 1.0713 1.0418 1.0418 0.8490 0.8702 0.8702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77979.08069239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04379477 PAW double counting = 82211.80249857 -81815.23600558 entropy T*S EENTRO = 0.01167457 eigenvalues EBANDS = -5220.12919015 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10676175 eV energy without entropy = -846.11843632 energy(sigma->0) = -846.11065327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2931884E-05 (-0.1135174E-06) number of electron 560.0000320 magnetization augmentation part 41.6913706 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.76398747 -Hartree energ DENC = -77979.08038947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04385715 PAW double counting = 82212.24434577 -81815.67789104 entropy T*S EENTRO = 0.01167458 eigenvalues EBANDS = -5220.12952016 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10676468 eV energy without entropy = -846.11843927 energy(sigma->0) = -846.11065621 -------------------------------------------------------------------------------------------------------- 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 -90.2169 2 -90.2463 3 -90.0508 4 -89.9890 5 -89.9529 6 -90.2123 7 -90.2442 8 -90.1040 9 -90.1910 10 -89.9553 11 -89.9680 12 -90.3224 13 -90.2020 14 -90.1455 15 -90.3457 16 -90.2257 17 -90.9577 18 -90.0020 19 -90.2335 20 -90.1820 21 -90.2654 22 -90.1358 23 -90.1220 24 -90.4347 25 -89.9865 26 -90.4152 27 -90.1798 28 -91.1021 29 -90.5654 30 -90.3844 31 -90.2904 32 -75.5006 33 -76.2086 34 -76.1201 35 -75.9041 36 -76.5131 37 -76.0095 38 -76.1136 39 -75.8206 40 -76.0747 41 -76.0803 42 -76.0822 43 -75.6414 44 -76.1205 45 -76.1662 46 -76.1257 47 -76.5116 48 -75.5259 49 -75.8893 50 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1.07195 8.73013 3.43572 0.003456 -0.001854 0.048952 0.82611 8.53496 10.86184 0.375388 -0.182810 0.075241 3.47007 8.49364 5.35472 -0.006129 -0.040986 -0.005983 3.34037 8.19153 12.63544 0.073033 0.070319 -0.175636 6.05402 1.68671 9.06180 0.025927 -0.032259 -0.127062 8.43817 0.96283 7.22206 0.068793 -0.018522 -0.028476 7.89989 1.20872 14.46708 -0.131522 -0.009945 0.034336 5.77992 3.59475 3.48153 0.051866 -0.013866 0.063661 5.81259 4.13731 10.80144 -0.259546 0.809169 -0.134629 8.21829 3.38571 5.37797 0.023800 0.041697 -0.005271 8.13542 3.44467 12.55886 -0.022030 -0.003004 0.007434 6.12592 6.61369 9.02469 -0.060323 -0.058919 0.192895 8.50051 5.89070 7.14882 0.057495 0.032115 0.101416 7.91141 6.41411 15.30540 -0.059863 0.035862 0.095726 5.85112 8.47203 3.45956 0.038235 0.000399 0.079473 5.71534 9.01134 10.85393 0.338694 -0.681172 0.607538 8.31669 8.28469 5.30648 -0.001175 0.006203 -0.030405 8.15725 8.33960 12.77475 -0.067259 -0.062520 0.109977 9.38579 3.77209 15.24613 -0.058606 0.158036 0.101663 5.24495 2.21584 15.26503 0.066670 0.020430 0.153576 5.63928 5.00784 16.78134 -0.192151 0.203497 0.465493 0.66226 0.16681 2.42295 -0.010054 -0.011263 -0.011021 0.75887 0.29854 10.27441 -0.104360 -0.003129 -0.062236 2.90234 2.36454 6.28998 0.000544 0.026194 -0.001970 2.94355 1.83050 12.94851 -0.042428 -0.097666 -0.032249 1.46938 2.63659 2.52250 0.010004 0.029742 -0.018336 1.48663 2.71351 9.72389 -0.027052 -0.186020 -0.121611 4.03951 4.78911 6.27773 0.019722 -0.093713 -0.045925 3.46237 4.27807 13.93092 -0.063892 -0.074790 0.062002 4.49760 3.02877 4.31449 0.042404 -0.020488 -0.027584 4.33448 3.67200 11.26242 -0.467595 -0.666918 1.213953 2.13493 4.26225 4.55615 -0.054987 0.022142 -0.017914 1.90540 3.96918 12.02987 -0.045953 0.022565 0.042033 2.56977 0.70314 8.34894 0.037076 -0.005367 -0.049298 1.47201 0.70205 14.93400 -0.058607 0.013716 0.020766 0.10127 1.42851 7.87645 -0.045682 0.019635 -0.057870 8.73574 2.25075 15.42817 0.089701 -0.002737 -0.003787 0.45962 5.08884 2.57202 -0.005604 -0.000279 -0.003677 0.65559 5.15467 10.10537 -0.260401 0.172844 -0.463541 2.96912 7.25033 6.28584 -0.017081 0.068032 -0.047061 3.68398 6.71850 13.19943 0.001340 -0.000273 -0.186815 1.58035 7.44972 2.50044 0.007531 -0.014004 -0.014991 1.36834 7.60243 9.65692 -0.037102 0.115809 0.000146 4.07443 9.68731 6.28742 0.019413 -0.048093 -0.015969 3.65165 9.21002 13.85912 -0.003309 0.033951 0.046939 4.60886 7.90561 4.34981 0.031413 0.003530 -0.012879 4.25067 8.49844 11.33230 0.241977 0.092866 -0.217654 2.24022 9.12930 4.50392 -0.040108 0.024892 -0.013317 1.79305 8.41781 12.17577 -0.128838 0.040071 -0.070636 2.66471 5.64461 8.39878 0.066951 0.023552 -0.099634 0.24468 6.27738 7.66230 -0.024773 0.060883 -0.105517 8.95725 5.23585 15.91143 0.033612 0.182385 -0.054640 5.40179 9.64412 2.45033 0.005099 -0.012997 -0.020456 5.57307 0.80063 10.34514 0.087386 -0.038505 0.209749 7.93010 1.91788 6.01076 -0.027770 0.041252 0.002368 7.62335 1.95938 13.03071 -0.004183 0.001965 0.019657 6.30340 2.32626 2.53849 -0.015322 0.014463 -0.015075 6.38445 3.18246 9.61212 0.079670 -0.086093 0.135554 8.53081 4.35370 6.64493 -0.009908 -0.107534 -0.073646 8.96367 4.17902 13.72463 0.016570 0.009030 -0.008306 9.46665 3.22759 4.35691 0.072263 -0.025916 -0.038510 9.18737 3.20005 11.41404 1.180569 -0.342986 -1.830477 6.94432 3.96806 4.55966 -0.063636 0.016364 -0.024623 6.85070 4.25657 12.05066 -0.014988 0.042734 -0.028412 7.35881 0.96868 8.43178 -0.068155 0.019668 0.037869 6.48666 1.07516 15.30300 -0.208171 0.043342 -0.044364 4.91743 1.83061 7.91856 0.045090 0.006765 0.040158 3.82213 1.46577 15.53353 0.034280 0.059337 -0.161520 5.36508 4.78358 2.47861 -0.008421 0.010039 -0.040479 5.69316 5.66081 10.26478 -0.191983 0.083315 -0.376688 8.01512 6.79763 5.89224 -0.031883 0.056694 -0.035619 8.07306 6.99369 13.73871 0.036274 0.010238 0.186583 6.34351 7.18914 2.52059 0.008063 0.007545 -0.018243 6.28342 8.11344 9.62901 -0.009208 0.095969 -0.116070 8.63301 9.22321 6.59846 0.009221 -0.044168 -0.018422 8.58662 9.53653 13.93191 -0.016687 0.014792 -0.001447 9.56397 8.15141 4.28599 0.080736 -0.023215 -0.025813 9.09184 8.09275 11.38789 -0.855892 0.334537 1.949150 7.04670 8.88143 4.49138 -0.079570 0.045324 -0.042618 6.72127 8.83568 12.16284 -0.028363 0.045680 -0.024864 7.52852 6.07982 8.43060 -0.000929 -0.014370 -0.050446 6.43918 5.75150 15.50031 -0.052361 -0.041522 0.217145 5.03364 6.65883 7.83177 -0.022729 0.016782 -0.090580 4.00252 5.85594 15.81242 0.025681 -0.097272 -0.221319 5.29967 3.45482 16.29333 0.132490 0.093444 0.062267 5.26735 2.68121 13.67045 0.025674 -0.091098 0.158746 8.11878 7.63126 16.39826 0.049906 0.033882 -0.161828 1.16726 3.58204 15.76672 0.053687 0.044730 -0.023992 1.64574 6.32176 14.71868 -0.283124 0.114165 -0.071674 6.79083 4.70065 17.97430 0.136496 0.042292 -0.244750 4.57283 5.79211 17.94458 0.181992 -0.599759 -1.305652 0.96997 1.11061 2.51920 0.001828 -0.015778 -0.006244 1.91101 2.92067 1.70578 0.005967 -0.015778 0.006987 0.89969 5.98315 2.57297 0.006753 0.002814 -0.000452 2.01151 7.69841 1.66639 -0.001994 -0.011126 0.024307 5.73694 0.83651 2.53741 0.005033 -0.011039 -0.021366 6.67964 2.59178 1.68331 0.003198 -0.010860 0.008767 5.73957 5.70577 2.54378 0.014161 0.013010 -0.001284 6.73312 7.44186 1.66745 0.008803 -0.017663 0.018114 5.96794 2.21846 13.15327 -0.078756 0.071858 0.027407 0.79453 0.14955 14.50149 -0.074829 -0.035271 -0.007154 7.49073 8.36992 16.29356 0.125938 -0.033693 0.093111 1.43907 2.64113 15.79624 0.029485 0.003304 0.014432 1.12425 5.98385 15.46913 0.064942 -0.043958 0.023065 7.62750 5.18701 17.91703 0.108686 -0.050403 -0.057975 4.96184 5.88557 18.80714 0.574944 -0.028419 0.919400 3.74876 6.24980 16.69412 -0.402568 0.134228 -0.275528 ----------------------------------------------------------------------------------- total drift: 0.063929 0.014019 0.039105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1067646838 eV energy without entropy= -846.1184392669 energy(sigma->0) = -846.11065621 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.934 0.480 2.021 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.994 0.513 2.135 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.114 13 0.619 0.975 0.508 2.102 14 0.625 0.994 0.523 2.142 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.950 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 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.930 0.455 2.003 25 0.629 0.983 0.500 2.112 26 0.616 0.967 0.503 2.086 27 0.617 0.981 0.518 2.116 28 0.598 0.886 0.427 1.912 29 0.624 0.962 0.480 2.065 30 0.621 0.959 0.481 2.061 31 0.592 0.869 0.416 1.877 32 1.239 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 1.237 3.010 0.006 4.253 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.009 0.006 4.253 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 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.002 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.950 0.006 4.196 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 4.243 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 2.959 0.004 4.192 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 2.946 0.005 4.184 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 2.982 0.004 4.216 91 1.231 3.007 0.005 4.244 92 1.240 2.968 0.006 4.213 93 1.231 3.007 0.005 4.242 94 1.235 2.998 0.008 4.242 95 1.227 2.992 0.004 4.223 96 1.246 2.976 0.010 4.232 97 1.245 2.947 0.011 4.203 98 1.245 2.958 0.011 4.214 99 1.241 2.970 0.010 4.221 100 1.244 2.948 0.010 4.203 101 1.245 2.948 0.011 4.204 102 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 0.161 116 0.161 0.006 0.000 0.168 117 0.138 0.006 0.000 0.144 -------------------------------------------------- tot 108.09 239.24 16.06 363.39 total amount of memory used by VASP MPI-rank0 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. 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): 1055.652 User time (sec): 867.566 System time (sec): 188.085 Elapsed time (sec): 1055.828 Maximum memory used (kb): 945108. Average memory used (kb): N/A Minor page faults: 319384 Major page faults: 0 Voluntary context switches: 22141