iterations/neb0_image09_iter59_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 15:59:24 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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.340 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.64 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.626 0.484 0.722- 95 1.63 100 1.66 92 1.66 101 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.372 0.688 0.560- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.869 0.520- 14 1.63 12 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.933 0.546 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.431 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.438 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.667 0.100 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.720 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.573 0.665- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.673- 117 0.97 10 1.63 95 0.562 0.337 0.701- 30 1.61 31 1.63 96 0.544 0.278 0.588- 110 0.98 30 1.65 97 0.833 0.784 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.157 0.651 0.621- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.570 0.766- 116 0.97 31 1.66 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 0.233 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.771 0.861 0.696- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.106 0.619 0.655- 99 0.98 115 0.830 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.97 117 0.372 0.681 0.703- 94 0.97 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) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303765460 0.089949700 0.609501740 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340495940 0.351013270 0.537235450 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315936960 0.598725630 0.613719860 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338851450 0.842090170 0.538600490 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811420610 0.123080580 0.617092000 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831558020 0.353924830 0.536184890 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814730570 0.658313000 0.653566070 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834111980 0.856522590 0.545390440 0.964036520 0.389418720 0.650602720 0.543199180 0.219037140 0.653512560 0.625526430 0.483755710 0.722051840 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306479110 0.189236330 0.552991470 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353014220 0.442756920 0.595318790 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191307000 0.406153460 0.514585400 0.260968990 0.073721060 0.356579720 0.150429200 0.075389660 0.636867710 0.007642540 0.148162020 0.336411780 0.895834770 0.232331290 0.657917850 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.372151190 0.688379600 0.559503620 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372088010 0.944113320 0.591834640 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180191930 0.868768530 0.519958220 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932619530 0.545879090 0.677350970 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780546280 0.200870920 0.556125030 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914411010 0.430668210 0.586281020 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699663630 0.437517310 0.514755820 0.752439570 0.100971920 0.360115750 0.667021130 0.099725770 0.652388250 0.501895550 0.189427200 0.338209490 0.393899320 0.148636330 0.663445990 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822090500 0.719527290 0.587276430 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883171960 0.979019300 0.593964760 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687035810 0.908907440 0.519559240 0.769855280 0.625497020 0.360065400 0.672292360 0.573402420 0.665212540 0.513820880 0.684917630 0.334504850 0.399406120 0.618683300 0.673396930 0.561839330 0.337219010 0.700769610 0.543526920 0.278287420 0.587552010 0.833491100 0.784053360 0.699607570 0.120900620 0.366094730 0.671674970 0.157157750 0.650506840 0.621300430 0.758819500 0.434776360 0.760830560 0.523774410 0.570139390 0.766199060 0.096791500 0.115537260 0.107740110 0.193364540 0.301292740 0.073019520 0.089579700 0.615576420 0.110035070 0.203678490 0.791602890 0.071338170 0.585996230 0.087408040 0.108517420 0.682739690 0.267541050 0.072060390 0.586266540 0.587110340 0.108789430 0.688228400 0.765275110 0.071383700 0.613038350 0.233142280 0.563557080 0.081031020 0.018231900 0.618334680 0.770953120 0.861357530 0.696068780 0.145976480 0.268715960 0.672695850 0.105560350 0.618510800 0.654576940 0.829919980 0.503159800 0.766737470 0.551953420 0.557939460 0.805630280 0.371510600 0.681333580 0.703177750 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) 0.12179140 0.13152380 0.38629400 0.36746055 0.12542235 0.30742974 0.30376546 0.08994970 0.60950174 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34049594 0.35101327 0.53723545 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31593696 0.59872563 0.61371986 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33885145 0.84209017 0.53860049 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81142061 0.12308058 0.61709200 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83155802 0.35392483 0.53618489 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81473057 0.65831300 0.65356607 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83411198 0.85652259 0.54539044 0.96403652 0.38941872 0.65060272 0.54319918 0.21903714 0.65351256 0.62552643 0.48375571 0.72205184 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30647911 0.18923633 0.55299147 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35301422 0.44275692 0.59531879 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19130700 0.40615346 0.51458540 0.26096899 0.07372106 0.35657972 0.15042920 0.07538966 0.63686771 0.00764254 0.14816202 0.33641178 0.89583477 0.23233129 0.65791785 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37215119 0.68837960 0.55950362 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37208801 0.94411332 0.59183464 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18019193 0.86876853 0.51995822 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93261953 0.54587909 0.67735097 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78054628 0.20087092 0.55612503 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91441101 0.43066821 0.58628102 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69966363 0.43751731 0.51475582 0.75243957 0.10097192 0.36011575 0.66702113 0.09972577 0.65238825 0.50189555 0.18942720 0.33820949 0.39389932 0.14863633 0.66344599 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82209050 0.71952729 0.58727643 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88317196 0.97901930 0.59396476 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68703581 0.90890744 0.51955924 0.76985528 0.62549702 0.36006540 0.67229236 0.57340242 0.66521254 0.51382088 0.68491763 0.33450485 0.39940612 0.61868330 0.67339693 0.56183933 0.33721901 0.70076961 0.54352692 0.27828742 0.58755201 0.83349110 0.78405336 0.69960757 0.12090062 0.36609473 0.67167497 0.15715775 0.65050684 0.62130043 0.75881950 0.43477636 0.76083056 0.52377441 0.57013939 0.76619906 0.09679150 0.11553726 0.10774011 0.19336454 0.30129274 0.07301952 0.08957970 0.61557642 0.11003507 0.20367849 0.79160289 0.07133817 0.58599623 0.08740804 0.10851742 0.68273969 0.26754105 0.07206039 0.58626654 0.58711034 0.10878943 0.68822840 0.76527511 0.07138370 0.61303835 0.23314228 0.56355708 0.08103102 0.01823190 0.61833468 0.77095312 0.86135753 0.69606878 0.14597648 0.26871596 0.67269585 0.10556035 0.61851080 0.65457694 0.82991998 0.50315980 0.76673747 0.55195342 0.55793946 0.80563028 0.37151060 0.68133358 0.70317775 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95998785 0.87649866 14.27921172 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31790140 3.42038563 12.58618021 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07859084 5.83417413 14.37803249 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30187696 8.20559609 12.61815993 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90674208 1.19933656 14.45703391 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10296745 3.44875680 12.56156802 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93899539 6.41481253 15.31153675 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12785405 8.34623020 12.77723270 9.39388034 3.79462062 15.24211233 5.29310663 2.13436798 15.31028313 6.09532970 4.71387044 16.91599945 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98643052 1.84397936 12.95530720 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43988352 4.31436511 13.94693811 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86415663 3.95768928 12.05554208 2.54296535 0.71836160 8.35383557 1.46583026 0.73462097 14.92033291 0.07447136 1.44373813 7.88134753 8.72930067 2.26391044 15.41348886 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.62636028 6.70779110 13.10787177 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62574464 9.19974231 13.86531256 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75584783 8.46555856 12.18141479 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08774314 5.31922053 15.86876177 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60589273 1.95735052 13.02871924 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91031349 4.19656885 13.73520413 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81774630 4.26330867 12.05953463 7.33201195 0.98390270 8.43667655 6.49966734 0.97175982 15.28394316 4.89063085 1.84583925 7.92346370 3.83828102 1.44835996 15.54300035 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01071290 7.01130416 13.75852427 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60591019 9.53987735 13.91521633 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69469678 8.85668495 12.17206762 7.50171620 6.09504312 8.43549697 6.55103189 5.58741667 15.58438652 5.00683508 6.67405656 7.83667258 3.89194104 6.02864805 15.77612779 5.47474222 3.28596994 16.41740618 5.29630024 2.71172167 13.76498047 8.12180400 7.64006684 16.39018228 1.17809433 3.56734420 15.73578626 1.53139541 6.33874681 14.55562766 7.39418003 4.23659998 17.82449489 5.10382546 5.55562066 17.95026639 0.94316735 1.12583203 2.52410082 1.88420595 2.93589287 1.71067795 0.87289326 5.99837362 2.57786641 1.98470838 7.71363187 1.67128782 5.71013478 0.85173191 2.54231139 6.65283402 2.60700560 1.68820776 5.71276877 5.72099103 2.54868395 6.70631776 7.45708556 1.67235448 5.97364185 2.27181298 13.20283493 0.78959219 0.17765747 14.48614702 7.51241391 8.39334341 16.30727664 1.42244153 2.61845430 15.75970311 1.02861383 6.02696716 15.33521909 8.08700586 4.90295010 17.96288009 5.37841075 5.43674064 18.87404840 3.62011817 6.63913243 16.47382331 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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 1346 Maximum index for augmentation-charges 1354 (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) : 0.4236420E+04 (-0.2386312E+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 = 46155.25052930 -Hartree energ DENC = -76260.99537325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91389592 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01310370 eigenvalues EBANDS = -1930.82200358 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.42006850 eV energy without entropy = 4236.40696480 energy(sigma->0) = 4236.41570060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664221E+04 (-0.4564164E+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 = 46155.25052930 -Hartree energ DENC = -76260.99537325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91389592 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01059740 eigenvalues EBANDS = -6595.04091886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.80135308 eV energy without entropy = -427.81195048 energy(sigma->0) = -427.80488555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151296E+03 (-0.5129599E+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 = 46155.25052930 -Hartree energ DENC = -76260.99537325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91389592 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19088915 eigenvalues EBANDS = -7110.35085288 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.93099536 eV energy without entropy = -943.12188451 energy(sigma->0) = -942.99462507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229613E+02 (-0.1225096E+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 = 46155.25052930 -Hartree energ DENC = -76260.99537325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91389592 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19502871 eigenvalues EBANDS = -7122.65112069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22712360 eV energy without entropy = -955.42215231 energy(sigma->0) = -955.29213317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4043594E+00 (-0.4038249E+00) number of electron 560.0000452 magnetization augmentation part 51.8793445 magnetization Broyden mixing: rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01 rms(prec ) = 0.84374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -76260.99537325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91389592 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19483523 eigenvalues EBANDS = -7123.05528659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63148298 eV energy without entropy = -955.82631821 energy(sigma->0) = -955.69642806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079926E+03 (-0.4713824E+02) number of electron 560.0000379 magnetization augmentation part 42.2396260 magnetization Broyden mixing: rms(total) = 0.37629E+01 rms(broyden)= 0.37605E+01 rms(prec ) = 0.37963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 1.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -77585.78218177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.76652188 PAW double counting = 45903.73687840 -45507.10047041 entropy T*S EENTRO = 0.06590582 eigenvalues EBANDS = -5750.29322460 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63887037 eV energy without entropy = -847.70477620 energy(sigma->0) = -847.66083898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.5613347E+00 (-0.1468440E+01) number of electron 560.0000377 magnetization augmentation part 41.5573546 magnetization Broyden mixing: rms(total) = 0.14760E+01 rms(broyden)= 0.14758E+01 rms(prec ) = 0.15063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 1.2837 1.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -77804.48275442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.91200988 PAW double counting = 65526.18777976 -65129.22850963 entropy T*S EENTRO = 0.10775318 eigenvalues EBANDS = -5542.54151479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07753572 eV energy without entropy = -847.18528890 energy(sigma->0) = -847.11345345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3427536E+00 (-0.1738232E+00) number of electron 560.0000380 magnetization augmentation part 41.7715691 magnetization Broyden mixing: rms(total) = 0.60681E+00 rms(broyden)= 0.60673E+00 rms(prec ) = 0.62546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 1.0722 1.0722 2.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -77919.27942089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95048019 PAW double counting = 75837.25626244 -75440.32899471 entropy T*S EENTRO = 0.05182795 eigenvalues EBANDS = -5431.35263744 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73478217 eV energy without entropy = -846.78661012 energy(sigma->0) = -846.75205815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.8612404E-01 (-0.6815143E-01) number of electron 560.0000380 magnetization augmentation part 41.7022983 magnetization Broyden mixing: rms(total) = 0.15507E+00 rms(broyden)= 0.15471E+00 rms(prec ) = 0.17117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.4557 1.1235 1.1235 0.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78039.21567582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19762678 PAW double counting = 83001.15572469 -82604.78404377 entropy T*S EENTRO = 0.07482390 eigenvalues EBANDS = -5316.04481421 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64865813 eV energy without entropy = -846.72348203 energy(sigma->0) = -846.67359943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) : 0.9847578E-02 (-0.1737580E-01) number of electron 560.0000380 magnetization augmentation part 41.6710775 magnetization Broyden mixing: rms(total) = 0.13686E+00 rms(broyden)= 0.13620E+00 rms(prec ) = 0.15605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 2.4916 1.2885 1.0564 0.8688 0.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78063.14950629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04493475 PAW double counting = 83197.13364170 -82800.77082762 entropy T*S EENTRO = 0.09553506 eigenvalues EBANDS = -5292.96028845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63881055 eV energy without entropy = -846.73434561 energy(sigma->0) = -846.67065557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.4207914E-01 (-0.6145647E-02) number of electron 560.0000379 magnetization augmentation part 41.6636023 magnetization Broyden mixing: rms(total) = 0.86094E-01 rms(broyden)= 0.85673E-01 rms(prec ) = 0.97087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 2.5252 1.3125 1.0692 0.8922 0.8922 0.4261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78076.31297757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28058068 PAW double counting = 83092.35970806 -82695.95867201 entropy T*S EENTRO = 0.13118135 eigenvalues EBANDS = -5280.06425221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59673141 eV energy without entropy = -846.72791276 energy(sigma->0) = -846.64045853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4788818E-02 (-0.7927880E-02) number of electron 560.0000379 magnetization augmentation part 41.6690352 magnetization Broyden mixing: rms(total) = 0.63106E-01 rms(broyden)= 0.62876E-01 rms(prec ) = 0.76942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 2.5484 1.6581 1.0455 1.0455 1.0347 0.4503 0.4503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78087.97579791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39402119 PAW double counting = 82975.24541607 -82578.79901779 entropy T*S EENTRO = 0.13554499 eigenvalues EBANDS = -5268.55980944 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59194259 eV energy without entropy = -846.72748758 energy(sigma->0) = -846.63712426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.3387219E-02 (-0.5534127E-02) number of electron 560.0000378 magnetization augmentation part 41.6700698 magnetization Broyden mixing: rms(total) = 0.83228E-01 rms(broyden)= 0.82748E-01 rms(prec ) = 0.10422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 2.5643 1.3529 1.1369 1.1369 1.0857 0.4527 0.4527 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78101.05582000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53658360 PAW double counting = 82716.76996494 -82320.26567850 entropy T*S EENTRO = 0.14134837 eigenvalues EBANDS = -5255.68265408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58855537 eV energy without entropy = -846.72990375 energy(sigma->0) = -846.63567150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) : 0.5651462E-02 (-0.7803461E-02) number of electron 560.0000379 magnetization augmentation part 41.6685719 magnetization Broyden mixing: rms(total) = 0.44462E-01 rms(broyden)= 0.43682E-01 rms(prec ) = 0.60646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1175 2.5284 2.2726 1.0088 1.0088 1.0182 1.0182 0.4869 0.4869 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78103.47783713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54922143 PAW double counting = 82786.81350848 -82390.31727022 entropy T*S EENTRO = 0.14118791 eigenvalues EBANDS = -5253.25941467 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58290391 eV energy without entropy = -846.72409182 energy(sigma->0) = -846.62996655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.2698949E-02 (-0.4567102E-02) number of electron 560.0000379 magnetization augmentation part 41.6670861 magnetization Broyden mixing: rms(total) = 0.43712E-01 rms(broyden)= 0.43309E-01 rms(prec ) = 0.58436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 2.5272 2.3048 1.0461 1.0461 1.0217 1.0217 0.5631 0.4722 0.4722 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78120.88896645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68106941 PAW double counting = 82518.75173278 -82122.19926913 entropy T*S EENTRO = 0.14716564 eigenvalues EBANDS = -5236.03963751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58020496 eV energy without entropy = -846.72737061 energy(sigma->0) = -846.62926018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.2095074E-02 (-0.9500784E-03) number of electron 560.0000379 magnetization augmentation part 41.6639882 magnetization Broyden mixing: rms(total) = 0.25102E-01 rms(broyden)= 0.25052E-01 rms(prec ) = 0.34930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0886 2.5916 2.4686 1.2149 1.2149 1.0514 1.0514 0.6127 0.6127 0.4729 0.4729 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78126.30345162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71142309 PAW double counting = 82495.17482934 -82098.61265731 entropy T*S EENTRO = 0.14686452 eigenvalues EBANDS = -5230.66281820 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57810989 eV energy without entropy = -846.72497441 energy(sigma->0) = -846.62706473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.6686836E-03 (-0.2984156E-03) number of electron 560.0000379 magnetization augmentation part 41.6653478 magnetization Broyden mixing: rms(total) = 0.20701E-01 rms(broyden)= 0.20684E-01 rms(prec ) = 0.28735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0982 2.7193 2.5335 1.2812 1.2812 1.0740 1.0740 0.7572 0.7572 0.5292 0.4814 0.4814 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78135.18940594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74307631 PAW double counting = 82466.64263939 -82070.06171372 entropy T*S EENTRO = 0.14738258 eigenvalues EBANDS = -5221.82845748 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57877857 eV energy without entropy = -846.72616115 energy(sigma->0) = -846.62790610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.1457783E-02 (-0.1736310E-03) number of electron 560.0000379 magnetization augmentation part 41.6661447 magnetization Broyden mixing: rms(total) = 0.10100E-01 rms(broyden)= 0.99879E-02 rms(prec ) = 0.14858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1123 2.9284 2.5612 1.2901 1.2901 1.1762 1.1762 0.8245 0.8245 0.6955 0.4764 0.4764 0.5314 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78143.92075581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76809384 PAW double counting = 82456.73481264 -82060.14398632 entropy T*S EENTRO = 0.14900188 eigenvalues EBANDS = -5213.13510288 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58023636 eV energy without entropy = -846.72923823 energy(sigma->0) = -846.62990365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2808201E-02 (-0.1902690E-03) number of electron 560.0000379 magnetization augmentation part 41.6663649 magnetization Broyden mixing: rms(total) = 0.76528E-02 rms(broyden)= 0.75941E-02 rms(prec ) = 0.10597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 3.5854 2.5809 1.8795 1.3010 1.3010 0.9676 0.9676 0.7680 0.7680 0.6469 0.4793 0.4793 0.4615 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78151.14420818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78913149 PAW double counting = 82462.28216017 -82065.68852057 entropy T*S EENTRO = 0.15016121 eigenvalues EBANDS = -5205.93946897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58304456 eV energy without entropy = -846.73320577 energy(sigma->0) = -846.63309829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3526098E-02 (-0.7943429E-04) number of electron 560.0000379 magnetization augmentation part 41.6660434 magnetization Broyden mixing: rms(total) = 0.56043E-02 rms(broyden)= 0.55902E-02 rms(prec ) = 0.71225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 4.1038 2.6022 2.1221 1.2340 1.2340 1.0032 0.9026 0.9026 0.8277 0.8277 0.4783 0.4783 0.5150 0.5048 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78158.37738201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80917560 PAW double counting = 82481.62524024 -82085.03184154 entropy T*S EENTRO = 0.15045930 eigenvalues EBANDS = -5198.72992254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58657066 eV energy without entropy = -846.73702996 energy(sigma->0) = -846.63672376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1835683E-02 (-0.3280685E-04) number of electron 560.0000379 magnetization augmentation part 41.6655377 magnetization Broyden mixing: rms(total) = 0.40027E-02 rms(broyden)= 0.39995E-02 rms(prec ) = 0.50534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 4.3622 2.6105 2.2568 1.2549 1.2549 1.0501 1.0501 1.0412 0.8182 0.7477 0.7477 0.4785 0.4785 0.5182 0.5042 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78161.61730655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81734657 PAW double counting = 82497.03197966 -82100.44088017 entropy T*S EENTRO = 0.15063899 eigenvalues EBANDS = -5195.49788513 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58840634 eV energy without entropy = -846.73904533 energy(sigma->0) = -846.63861934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1272704E-02 (-0.1587361E-04) number of electron 560.0000379 magnetization augmentation part 41.6650700 magnetization Broyden mixing: rms(total) = 0.35599E-02 rms(broyden)= 0.35559E-02 rms(prec ) = 0.45626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 5.1993 2.6286 2.3018 1.3815 1.3815 1.0979 1.0512 1.0512 0.9774 0.9774 0.7396 0.7396 0.4786 0.4786 0.5373 0.4927 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78163.35916821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82069428 PAW double counting = 82509.66374270 -82113.07544107 entropy T*S EENTRO = 0.15064254 eigenvalues EBANDS = -5193.75784958 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58967904 eV energy without entropy = -846.74032159 energy(sigma->0) = -846.63989322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.1039228E-02 (-0.9473284E-05) number of electron 560.0000379 magnetization augmentation part 41.6648154 magnetization Broyden mixing: rms(total) = 0.14894E-02 rms(broyden)= 0.14692E-02 rms(prec ) = 0.19472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 6.3344 2.6845 2.3467 2.0940 1.1841 1.1841 0.9483 0.9483 1.0454 1.0454 0.7804 0.7804 0.7898 0.4785 0.4785 0.5297 0.4991 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78165.13915888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82453204 PAW double counting = 82513.74002612 -82117.15327477 entropy T*S EENTRO = 0.15081262 eigenvalues EBANDS = -5191.98135571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59071827 eV energy without entropy = -846.74153089 energy(sigma->0) = -846.64098914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.4459026E-03 (-0.4395870E-05) number of electron 560.0000379 magnetization augmentation part 41.6649097 magnetization Broyden mixing: rms(total) = 0.11273E-02 rms(broyden)= 0.11199E-02 rms(prec ) = 0.14267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 6.8055 2.9055 2.5257 1.6941 1.3840 1.3840 1.0860 1.0860 1.0398 0.8315 0.8315 0.9150 0.6955 0.6955 0.4784 0.4784 0.5085 0.5085 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78165.68452204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82287765 PAW double counting = 82514.27466824 -82117.68824171 entropy T*S EENTRO = 0.15061904 eigenvalues EBANDS = -5191.43426564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59116417 eV energy without entropy = -846.74178322 energy(sigma->0) = -846.64137052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2213804E-03 (-0.1762598E-05) number of electron 560.0000379 magnetization augmentation part 41.6649947 magnetization Broyden mixing: rms(total) = 0.75093E-03 rms(broyden)= 0.74500E-03 rms(prec ) = 0.94810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 7.0671 3.1223 2.5750 1.8681 1.8681 1.1416 1.1416 1.1248 1.1248 0.8369 0.8369 0.8356 0.8356 0.6904 0.6904 0.4784 0.4784 0.5092 0.5092 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78165.85461091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82103725 PAW double counting = 82515.46055951 -82118.87432422 entropy T*S EENTRO = 0.15054398 eigenvalues EBANDS = -5191.26229146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59138555 eV energy without entropy = -846.74192954 energy(sigma->0) = -846.64156688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1338134E-03 (-0.9738291E-06) number of electron 560.0000379 magnetization augmentation part 41.6650584 magnetization Broyden mixing: rms(total) = 0.84179E-03 rms(broyden)= 0.84006E-03 rms(prec ) = 0.11085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 7.4280 3.1977 2.4422 2.4422 1.3397 1.3397 1.1530 1.1530 1.0873 1.0873 0.8725 0.8725 0.8871 0.7067 0.7067 0.7422 0.2091 0.4784 0.4784 0.5083 0.5083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78165.94925758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82059222 PAW double counting = 82515.14817169 -82118.56182286 entropy T*S EENTRO = 0.15050426 eigenvalues EBANDS = -5191.16740739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59151937 eV energy without entropy = -846.74202363 energy(sigma->0) = -846.64168745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5917012E-04 (-0.7103807E-06) number of electron 560.0000379 magnetization augmentation part 41.6650333 magnetization Broyden mixing: rms(total) = 0.30441E-03 rms(broyden)= 0.29492E-03 rms(prec ) = 0.37265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 7.6384 3.5222 2.5022 2.5022 1.8164 1.1614 1.1614 1.1787 1.1787 0.8615 0.8615 1.0086 1.0086 0.8084 0.8084 0.7293 0.7293 0.2091 0.4784 0.4784 0.5084 0.5084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78166.00503303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82112451 PAW double counting = 82512.41308501 -82115.82637516 entropy T*S EENTRO = 0.15050192 eigenvalues EBANDS = -5191.11258208 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59157854 eV energy without entropy = -846.74208046 energy(sigma->0) = -846.64174585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2867958E-04 (-0.3128682E-06) number of electron 560.0000379 magnetization augmentation part 41.6650227 magnetization Broyden mixing: rms(total) = 0.20771E-03 rms(broyden)= 0.20695E-03 rms(prec ) = 0.24855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4824 7.9108 4.2153 2.7047 2.4612 2.1069 1.3039 1.3039 1.0851 1.0851 0.8733 0.8733 1.0093 1.0093 0.9336 0.9336 0.2091 0.7107 0.7107 0.4784 0.4784 0.6816 0.5087 0.5087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78165.99007710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82099451 PAW double counting = 82512.21740773 -82115.63062184 entropy T*S EENTRO = 0.15044185 eigenvalues EBANDS = -5191.12745266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59160722 eV energy without entropy = -846.74204907 energy(sigma->0) = -846.64175450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1291200E-04 (-0.2082890E-06) number of electron 560.0000379 magnetization augmentation part 41.6650198 magnetization Broyden mixing: rms(total) = 0.17029E-03 rms(broyden)= 0.16945E-03 rms(prec ) = 0.19883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 7.9325 4.4283 2.6684 2.3937 2.3937 1.3303 1.3303 1.0737 1.0737 1.0405 1.0405 0.8582 0.8582 0.9542 0.9542 0.7457 0.7457 0.7188 0.7188 0.2091 0.4784 0.4784 0.5088 0.5088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78165.99604133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82128747 PAW double counting = 82512.29029427 -82115.70344157 entropy T*S EENTRO = 0.15040370 eigenvalues EBANDS = -5191.12182296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59162013 eV energy without entropy = -846.74202383 energy(sigma->0) = -846.64175469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2424997E-05 (-0.6752707E-07) number of electron 560.0000379 magnetization augmentation part 41.6650198 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.25052930 -Hartree energ DENC = -78165.99198627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82130289 PAW double counting = 82512.30481851 -82115.71797745 entropy T*S EENTRO = 0.15039599 eigenvalues EBANDS = -5191.12587653 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59162255 eV energy without entropy = -846.74201855 energy(sigma->0) = -846.64175455 -------------------------------------------------------------------------------------------------------- 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 -90.0967 2 -90.1124 3 -90.1489 4 -89.9245 5 -89.9665 6 -90.1086 7 -90.2703 8 -90.0481 9 -90.0668 10 -89.6335 11 -89.9239 12 -90.2246 13 -90.1062 14 -90.0105 15 -90.2172 16 -90.0742 17 -90.9476 18 -89.9283 19 -90.1806 20 -90.0784 21 -90.2420 22 -90.0113 23 -90.0013 24 -90.5242 25 -89.9291 26 -90.3318 27 -90.0895 28 -91.0716 29 -90.6401 30 -90.3877 31 -90.1502 32 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-.608E+01 -.552E+01 -.128E+01 0.177E-04 -.960E-04 -.568E-04 -.673E+01 -.384E+01 -.196E+03 0.892E+01 0.294E+01 0.204E+03 -.215E+01 0.869E+00 -.797E+01 -.393E-04 -.572E-04 -.164E-03 0.355E+02 -.769E+02 -.203E+03 -.377E+02 0.822E+02 0.210E+03 0.216E+01 -.526E+01 -.632E+01 -.594E-05 -.265E-04 -.257E-04 ----------------------------------------------------------------------------------------------- -.922E+02 -.851E+02 0.472E+02 0.433E-12 0.313E-12 -.341E-12 0.922E+02 0.851E+02 -.472E+02 0.839E-03 -.139E-02 0.354E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.035662 0.026598 0.026281 3.58065 1.22216 7.20237 -0.056462 -0.052723 0.028315 2.95999 0.87650 14.27921 0.025980 -0.003041 0.025439 0.91763 3.88766 3.51309 -0.024544 -0.008052 0.092620 0.84938 3.73618 10.84339 -0.215423 0.289855 -0.638960 3.36384 3.62790 5.36278 0.018726 0.007723 0.076373 3.31790 3.42039 12.58618 0.034132 0.037736 -0.012640 1.19462 6.16473 8.95528 -0.036171 -0.147106 0.109507 3.63807 6.09720 7.19090 0.026650 0.019208 0.110718 3.07859 5.83417 14.37803 0.080874 0.023364 0.119161 1.04515 8.74535 3.44062 0.021922 -0.006990 0.099675 0.79931 8.55019 10.86674 0.199218 -0.043881 -0.060782 3.44327 8.50887 5.35962 -0.006472 -0.042398 0.107997 3.30188 8.20560 12.61816 0.052987 -0.009815 -0.052207 6.02722 1.70194 9.06670 0.054512 -0.089486 -0.216433 8.41137 0.97806 7.22696 0.065352 0.003572 0.012508 7.90674 1.19934 14.45703 -0.000865 0.019594 0.038695 5.75312 3.60997 3.48643 0.012171 0.015362 0.092533 5.78579 4.15253 10.80634 -0.187546 0.878269 -0.300505 8.19149 3.40094 5.38287 0.024095 0.005462 0.093416 8.10297 3.44876 12.56157 0.009995 0.067179 0.049768 6.09912 6.62892 9.02959 -0.065800 -0.058538 0.129393 8.47371 5.90592 7.15372 -0.009519 0.034389 0.088651 7.93900 6.41481 15.31154 -0.014521 0.067469 0.015613 5.82431 8.48726 3.46446 -0.002881 0.013770 0.092922 5.68854 9.02657 10.85883 0.355721 -0.657445 0.552057 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-0.002660 -0.000897 0.07447 1.44374 7.88135 -0.019724 0.027805 -0.043103 8.72930 2.26391 15.41349 -0.030226 -0.007022 -0.005773 0.43282 5.10407 2.57692 0.003102 -0.001598 -0.021168 0.62879 5.16990 10.11027 -0.215836 0.100345 -0.315123 2.94232 7.26556 6.29074 -0.023849 0.084734 -0.070767 3.62636 6.70779 13.10787 -0.031985 -0.018223 0.009661 1.55355 7.46494 2.50534 0.000532 -0.013536 -0.035401 1.34154 7.61766 9.66182 -0.027694 0.086556 0.063741 4.04763 9.70253 6.29233 0.017045 -0.064350 -0.047024 3.62574 9.19974 13.86531 -0.006257 0.008578 0.035853 4.58206 7.92083 4.35471 0.066239 0.007068 -0.047434 4.22387 8.51366 11.33720 0.414493 0.297644 -0.528715 2.21342 9.14452 4.50882 -0.071911 0.020208 -0.059810 1.75585 8.46556 12.18141 -0.040101 0.036538 -0.011102 2.63791 5.65983 8.40368 0.020396 0.019957 -0.054690 0.21787 6.29261 7.66720 0.004941 0.044605 -0.053162 9.08774 5.31922 15.86876 0.039212 -0.014161 0.008800 5.37499 9.65934 2.45523 0.032274 -0.020065 -0.030345 5.54627 0.81586 10.35004 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-0.191775 0.94317 1.12583 2.52410 -0.000714 -0.004985 0.005894 1.88421 2.93589 1.71068 0.006991 -0.012367 0.019896 0.87289 5.99837 2.57787 -0.000300 -0.007870 0.011321 1.98471 7.71363 1.67129 0.001247 -0.009846 0.034672 5.71013 0.85173 2.54231 0.001256 -0.014213 -0.011862 6.65283 2.60701 1.68821 0.002044 -0.006688 0.025479 5.71277 5.72099 2.54868 0.005562 -0.006569 0.008735 6.70632 7.45709 1.67235 0.007966 -0.012161 0.031181 5.97364 2.27181 13.20283 -0.010016 0.023474 0.011357 0.78959 0.17766 14.48615 -0.018924 -0.002701 -0.002830 7.51241 8.39334 16.30728 0.024865 0.003108 0.015850 1.42244 2.61845 15.75970 0.013256 -0.011087 0.001337 1.02861 6.02697 15.33522 -0.019372 0.011249 -0.023483 8.08701 4.90295 17.96288 0.051143 -0.010463 0.002045 5.37841 5.43674 18.87405 0.041070 -0.027001 0.033993 3.62012 6.63913 16.47382 -0.030798 0.034863 0.025059 ----------------------------------------------------------------------------------- total drift: -0.018999 -0.014193 0.036245 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5916225541 eV energy without entropy= -846.7420185457 energy(sigma->0) = -846.64175455 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.985 0.502 2.117 4 0.627 0.982 0.504 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.990 0.505 2.126 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.629 1.003 0.531 2.163 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.934 0.459 2.011 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.427 1.912 29 0.622 0.949 0.467 2.038 30 0.625 0.975 0.495 2.095 31 0.620 0.946 0.465 2.032 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.236 2.976 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 2.991 0.007 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.951 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 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 3.002 0.005 4.240 70 1.242 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.952 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.005 4.199 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.241 2.976 0.010 4.226 95 1.229 3.002 0.005 4.235 96 1.247 2.976 0.011 4.234 97 1.243 2.954 0.011 4.208 98 1.247 2.956 0.011 4.214 99 1.245 2.958 0.010 4.213 100 1.245 2.954 0.011 4.209 101 1.248 2.943 0.011 4.202 102 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 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.160 116 0.155 0.006 0.000 0.161 117 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 108.15 239.30 16.11 363.55 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1118.681 User time (sec): 913.307 System time (sec): 205.373 Elapsed time (sec): 1119.102 Maximum memory used (kb): 948136. Average memory used (kb): N/A Minor page faults: 330592 Major page faults: 0 Voluntary context switches: 25316