iterations/neb0_image09_iter58_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 15:39:18 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 0.609- 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 0.341 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 55 1.63 59 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 1.62 96 1.65 76 1.68 31 0.626 0.484 0.722- 95 1.63 100 1.65 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 1.62 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 0.96 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 1.65 101 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 0.96 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 0.303762020 0.089957120 0.609498640 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340505790 0.351037640 0.537242930 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315885590 0.598727430 0.613669860 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338850490 0.842058750 0.538608890 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811425980 0.123078770 0.617086910 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831561090 0.353913610 0.536182680 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814715060 0.658289230 0.653565640 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834107830 0.856504080 0.545395070 0.964039550 0.389421680 0.650606030 0.543194470 0.219065470 0.653519220 0.625687400 0.483623170 0.722012110 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306486120 0.189238940 0.552999520 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353027160 0.442747530 0.595319210 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191305120 0.406153510 0.514586570 0.260968990 0.073721060 0.356579720 0.150430310 0.075388860 0.636866040 0.007642540 0.148162020 0.336411780 0.895830670 0.232315350 0.657917410 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.372175900 0.688402040 0.559517910 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372091830 0.944112820 0.591831000 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180191720 0.868749260 0.519955320 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932579250 0.545873710 0.677350870 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780553230 0.200866160 0.556123960 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914414150 0.430664600 0.586280140 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699658960 0.437519020 0.514756410 0.752439570 0.100971920 0.360115750 0.667008700 0.099747990 0.652391300 0.501895550 0.189427200 0.338209490 0.393938200 0.148631400 0.663449660 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822091700 0.719519190 0.587279850 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883180400 0.979024320 0.593964080 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687033580 0.908908920 0.519559470 0.769855280 0.625497020 0.360065400 0.672259150 0.573427120 0.665227000 0.513820880 0.684917630 0.334504850 0.399445690 0.618731840 0.673464620 0.561775510 0.337254640 0.700761360 0.543530640 0.278278090 0.587553390 0.833479400 0.784035140 0.699604920 0.120893880 0.366086660 0.671674840 0.157171320 0.650507420 0.621307120 0.758777480 0.434785640 0.760831880 0.523666530 0.570218950 0.766145460 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 0.613047820 0.233130580 0.563554430 0.081041830 0.018235120 0.618335620 0.770940040 0.861349080 0.696061650 0.145976190 0.268702240 0.672695640 0.105562770 0.618506840 0.654582620 0.829900680 0.503184570 0.766737180 0.551981670 0.557920610 0.805676560 0.371536310 0.681282730 0.703149530 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 0.30376202 0.08995712 0.60949864 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34050579 0.35103764 0.53724293 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31588559 0.59872743 0.61366986 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33885049 0.84205875 0.53860889 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81142598 0.12307877 0.61708691 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83156109 0.35391361 0.53618268 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81471506 0.65828923 0.65356564 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83410783 0.85650408 0.54539507 0.96403955 0.38942168 0.65060603 0.54319447 0.21906547 0.65351922 0.62568740 0.48362317 0.72201211 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30648612 0.18923894 0.55299952 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35302716 0.44274753 0.59531921 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19130512 0.40615351 0.51458657 0.26096899 0.07372106 0.35657972 0.15043031 0.07538886 0.63686604 0.00764254 0.14816202 0.33641178 0.89583067 0.23231535 0.65791741 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37217590 0.68840204 0.55951791 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37209183 0.94411282 0.59183100 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18019172 0.86874926 0.51995532 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93257925 0.54587371 0.67735087 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78055323 0.20086616 0.55612396 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91441415 0.43066460 0.58628014 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69965896 0.43751902 0.51475641 0.75243957 0.10097192 0.36011575 0.66700870 0.09974799 0.65239130 0.50189555 0.18942720 0.33820949 0.39393820 0.14863140 0.66344966 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82209170 0.71951919 0.58727985 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88318040 0.97902432 0.59396408 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68703358 0.90890892 0.51955947 0.76985528 0.62549702 0.36006540 0.67225915 0.57342712 0.66522700 0.51382088 0.68491763 0.33450485 0.39944569 0.61873184 0.67346462 0.56177551 0.33725464 0.70076136 0.54353064 0.27827809 0.58755339 0.83347940 0.78403514 0.69960492 0.12089388 0.36608666 0.67167484 0.15717132 0.65050742 0.62130712 0.75877748 0.43478564 0.76083188 0.52366653 0.57021895 0.76614546 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 0.61304782 0.23313058 0.56355443 0.08104183 0.01823512 0.61833562 0.77094004 0.86134908 0.69606165 0.14597619 0.26870224 0.67269564 0.10556277 0.61850684 0.65458262 0.82990068 0.50318457 0.76673718 0.55198167 0.55792061 0.80567656 0.37153631 0.68128273 0.70314953 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95995433 0.87657096 14.27913910 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31799738 3.42062310 12.58635545 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07809027 5.83419167 14.37686111 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30186761 8.20528992 12.61835672 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90679441 1.19931892 14.45691466 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10299736 3.44864747 12.56151625 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93884425 6.41458091 15.31152667 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12781361 8.34604984 12.77734117 9.39390987 3.79464946 15.24218988 5.29306074 2.13464404 15.31043916 6.09689825 4.71257893 16.91506867 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98649883 1.84400479 12.95549579 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44000962 4.31427361 13.94694795 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86413831 3.95768977 12.05556949 2.54296535 0.71836160 8.35383557 1.46584108 0.73461318 14.92029379 0.07447136 1.44373813 7.88134753 8.72926071 2.26375511 15.41347855 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.62660107 6.70800977 13.10820655 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62578186 9.19973743 13.86522728 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75584578 8.46537079 12.18134685 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08735064 5.31916811 15.86875943 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60596045 1.95730414 13.02869418 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91034409 4.19653368 13.73518351 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81770080 4.26332534 12.05954845 7.33201195 0.98390270 8.43667655 6.49954622 0.97197633 15.28401461 4.89063085 1.84583925 7.92346370 3.83865988 1.44831192 15.54308633 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01072459 7.01122523 13.75860440 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60599244 9.53992626 13.91520040 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69467505 8.85669937 12.17207300 7.50171620 6.09504312 8.43549697 6.55070828 5.58765735 15.58472528 5.00683508 6.67405656 7.83667258 3.89232663 6.02912104 15.77771361 5.47412034 3.28631713 16.41721290 5.29633649 2.71163076 13.76501280 8.12168999 7.63988930 16.39012019 1.17802865 3.56726556 15.73578322 1.53152764 6.33875246 14.55578439 7.39377057 4.23669041 17.82452582 5.10277424 5.55639592 17.94901067 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 5.97373413 2.27169897 13.20277285 0.78969752 0.17768884 14.48616904 7.51228645 8.39326107 16.30710960 1.42243871 2.61832061 15.75969819 1.02863741 6.02692857 15.33535215 8.08681779 4.90319147 17.96287330 5.37868603 5.43655696 18.87513263 3.62036870 6.63863693 16.47316218 -------------------------------------------------------------------------------------------------------- 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 1353 (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) : 0.4236408E+04 (-0.2386308E+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 = 46155.29432890 -Hartree energ DENC = -76261.09186315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91243259 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01322662 eigenvalues EBANDS = -1930.78018869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.40785268 eV energy without entropy = 4236.39462606 energy(sigma->0) = 4236.40344381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664205E+04 (-0.4564144E+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 = 46155.29432890 -Hartree energ DENC = -76261.09186315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91243259 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01074016 eigenvalues EBANDS = -6594.98246042 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.79690550 eV energy without entropy = -427.80764566 energy(sigma->0) = -427.80048556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151282E+03 (-0.5129576E+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 = 46155.29432890 -Hartree energ DENC = -76261.09186315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91243259 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19174420 eigenvalues EBANDS = -7110.29167564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.92511669 eV energy without entropy = -943.11686089 energy(sigma->0) = -942.98903142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229638E+02 (-0.1225120E+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 = 46155.29432890 -Hartree energ DENC = -76261.09186315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91243259 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19590534 eigenvalues EBANDS = -7122.59221878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22149868 eV energy without entropy = -955.41740403 energy(sigma->0) = -955.28680046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4040291E+00 (-0.4034851E+00) number of electron 560.0000456 magnetization augmentation part 51.8787990 magnetization Broyden mixing: rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01 rms(prec ) = 0.84373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -76261.09186315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91243259 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19572041 eigenvalues EBANDS = -7122.99606292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.62552776 eV energy without entropy = -955.82124816 energy(sigma->0) = -955.69076789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079906E+03 (-0.4713322E+02) number of electron 560.0000382 magnetization augmentation part 42.2394086 magnetization Broyden mixing: rms(total) = 0.37629E+01 rms(broyden)= 0.37605E+01 rms(prec ) = 0.37964E+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 = 46155.29432890 -Hartree energ DENC = -77585.94291253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.76316052 PAW double counting = 45903.52781597 -45506.89020644 entropy T*S EENTRO = 0.06595155 eigenvalues EBANDS = -5750.17020223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63489325 eV energy without entropy = -847.70084480 energy(sigma->0) = -847.65687710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5595357E+00 (-0.1469454E+01) number of electron 560.0000380 magnetization augmentation part 41.5555816 magnetization Broyden mixing: rms(total) = 0.14761E+01 rms(broyden)= 0.14759E+01 rms(prec ) = 0.15064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 1.2835 1.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -77804.53264071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.90955465 PAW double counting = 65526.13462950 -65129.17432478 entropy T*S EENTRO = 0.10824316 eigenvalues EBANDS = -5542.53231927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07535756 eV energy without entropy = -847.18360071 energy(sigma->0) = -847.11143861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.3425711E+00 (-0.1751557E+00) number of electron 560.0000383 magnetization augmentation part 41.7719771 magnetization Broyden mixing: rms(total) = 0.60746E+00 rms(broyden)= 0.60738E+00 rms(prec ) = 0.62615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 1.0716 1.0716 2.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -77919.02474142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.93823154 PAW double counting = 75827.91850250 -75430.98574557 entropy T*S EENTRO = 0.05121227 eigenvalues EBANDS = -5431.64174566 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73278644 eV energy without entropy = -846.78399871 energy(sigma->0) = -846.74985720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.8252940E-01 (-0.6919480E-01) number of electron 560.0000383 magnetization augmentation part 41.7016221 magnetization Broyden mixing: rms(total) = 0.15788E+00 rms(broyden)= 0.15750E+00 rms(prec ) = 0.17416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.4551 1.1202 1.1202 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78039.30409529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19331169 PAW double counting = 83001.44332559 -82605.06944519 entropy T*S EENTRO = 0.07066453 eigenvalues EBANDS = -5315.99551827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65025704 eV energy without entropy = -846.72092157 energy(sigma->0) = -846.67381188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) : 0.1316057E-01 (-0.1655530E-01) number of electron 560.0000383 magnetization augmentation part 41.6711534 magnetization Broyden mixing: rms(total) = 0.12971E+00 rms(broyden)= 0.12908E+00 rms(prec ) = 0.14741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 2.4949 1.2849 1.0596 0.8515 0.5273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78062.61497101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02868659 PAW double counting = 83206.89905408 -82810.53487047 entropy T*S EENTRO = 0.08893359 eigenvalues EBANDS = -5293.51542915 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63709647 eV energy without entropy = -846.72603006 energy(sigma->0) = -846.66674100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.4136704E-01 (-0.5485294E-02) number of electron 560.0000382 magnetization augmentation part 41.6631644 magnetization Broyden mixing: rms(total) = 0.77412E-01 rms(broyden)= 0.77095E-01 rms(prec ) = 0.91120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 2.5127 1.4847 1.0323 0.9649 0.9649 0.4616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78076.93594067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28479193 PAW double counting = 83100.94838541 -82704.54437517 entropy T*S EENTRO = 0.13003638 eigenvalues EBANDS = -5279.49012720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59572943 eV energy without entropy = -846.72576580 energy(sigma->0) = -846.63907489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) : 0.3398603E-02 (-0.1006416E-01) number of electron 560.0000381 magnetization augmentation part 41.6698316 magnetization Broyden mixing: rms(total) = 0.98178E-01 rms(broyden)= 0.97750E-01 rms(prec ) = 0.11793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1380 2.5573 1.1135 1.1135 1.1950 1.1294 0.4285 0.4285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78090.13426573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41589815 PAW double counting = 82849.33428026 -82452.86350080 entropy T*S EENTRO = 0.13566188 eigenvalues EBANDS = -5266.49190448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59233083 eV energy without entropy = -846.72799270 energy(sigma->0) = -846.63755145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) :-0.7393302E-04 (-0.1535836E-01) number of electron 560.0000382 magnetization augmentation part 41.6701457 magnetization Broyden mixing: rms(total) = 0.72844E-01 rms(broyden)= 0.72020E-01 rms(prec ) = 0.94952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 2.5522 1.7437 1.0665 1.0665 1.0304 0.4607 0.4607 0.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78097.20354981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48058119 PAW double counting = 82916.73033261 -82520.25595467 entropy T*S EENTRO = 0.13298290 eigenvalues EBANDS = -5259.48829688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59240476 eV energy without entropy = -846.72538766 energy(sigma->0) = -846.63673239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1398118E-01 (-0.6867581E-02) number of electron 560.0000382 magnetization augmentation part 41.6689568 magnetization Broyden mixing: rms(total) = 0.33908E-01 rms(broyden)= 0.33373E-01 rms(prec ) = 0.44368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0732 2.5444 1.9565 1.0446 1.0446 0.9580 0.9110 0.5429 0.3937 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78106.67583586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57558531 PAW double counting = 82704.81905547 -82308.30371510 entropy T*S EENTRO = 0.14246509 eigenvalues EBANDS = -5250.14747837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57842357 eV energy without entropy = -846.72088866 energy(sigma->0) = -846.62591194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1503945E-02 (-0.1323821E-02) number of electron 560.0000382 magnetization augmentation part 41.6633326 magnetization Broyden mixing: rms(total) = 0.24345E-01 rms(broyden)= 0.24245E-01 rms(prec ) = 0.33892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 2.5139 2.5139 1.0522 1.0522 1.0403 1.0403 0.5598 0.5598 0.3081 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78116.95796763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65589199 PAW double counting = 82589.47504249 -82192.93447785 entropy T*S EENTRO = 0.14438159 eigenvalues EBANDS = -5239.97129012 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57691963 eV energy without entropy = -846.72130122 energy(sigma->0) = -846.62504683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.7251344E-03 (-0.6327790E-03) number of electron 560.0000381 magnetization augmentation part 41.6640596 magnetization Broyden mixing: rms(total) = 0.38621E-01 rms(broyden)= 0.38528E-01 rms(prec ) = 0.51948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1089 2.6212 2.5110 1.2850 1.2850 1.0425 1.0425 0.6346 0.6346 0.4760 0.3944 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78127.60105884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71243469 PAW double counting = 82473.95222625 -82077.38020818 entropy T*S EENTRO = 0.14675403 eigenvalues EBANDS = -5229.41929260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57764476 eV energy without entropy = -846.72439880 energy(sigma->0) = -846.62656277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.1000627E-02 (-0.7757221E-03) number of electron 560.0000382 magnetization augmentation part 41.6654502 magnetization Broyden mixing: rms(total) = 0.11258E-01 rms(broyden)= 0.10876E-01 rms(prec ) = 0.17020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 2.7217 2.4778 1.3408 1.3408 1.0456 1.0456 0.8152 0.8152 0.4896 0.4896 0.3808 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78137.30345779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74043418 PAW double counting = 82459.82051733 -82063.23430651 entropy T*S EENTRO = 0.14712812 eigenvalues EBANDS = -5219.75845936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57664414 eV energy without entropy = -846.72377225 energy(sigma->0) = -846.62568684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2351403E-02 (-0.2937339E-03) number of electron 560.0000382 magnetization augmentation part 41.6662205 magnetization Broyden mixing: rms(total) = 0.13879E-01 rms(broyden)= 0.13784E-01 rms(prec ) = 0.18644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1021 2.9589 2.5261 1.2826 1.2826 1.2362 1.1170 0.8361 0.8361 0.5754 0.5126 0.5126 0.3772 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78144.86515602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76494625 PAW double counting = 82465.84411344 -82069.25303978 entropy T*S EENTRO = 0.14863120 eigenvalues EBANDS = -5212.22999053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57899554 eV energy without entropy = -846.72762674 energy(sigma->0) = -846.62853927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) :-0.2145622E-02 (-0.1922133E-03) number of electron 560.0000381 magnetization augmentation part 41.6655905 magnetization Broyden mixing: rms(total) = 0.78018E-02 rms(broyden)= 0.77365E-02 rms(prec ) = 0.11514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1468 3.4533 2.5818 1.4151 1.4151 1.4426 1.0935 0.8371 0.8371 0.6551 0.6551 0.5106 0.5106 0.3741 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78150.98329027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78891426 PAW double counting = 82462.19899490 -82065.60468764 entropy T*S EENTRO = 0.14984188 eigenvalues EBANDS = -5206.14241419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58114116 eV energy without entropy = -846.73098304 energy(sigma->0) = -846.63108846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3108396E-02 (-0.1297204E-03) number of electron 560.0000381 magnetization augmentation part 41.6649127 magnetization Broyden mixing: rms(total) = 0.91546E-02 rms(broyden)= 0.91340E-02 rms(prec ) = 0.12048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 3.8562 2.5868 2.0822 1.1645 1.1645 1.0571 0.9757 0.9757 0.7317 0.7317 0.5534 0.5534 0.4681 0.3776 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78157.02423927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80626545 PAW double counting = 82469.38690261 -82072.79122072 entropy T*S EENTRO = 0.14977559 eigenvalues EBANDS = -5200.12323313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58424956 eV energy without entropy = -846.73402515 energy(sigma->0) = -846.63417476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.1832863E-02 (-0.5116673E-04) number of electron 560.0000382 magnetization augmentation part 41.6650068 magnetization Broyden mixing: rms(total) = 0.39827E-02 rms(broyden)= 0.39240E-02 rms(prec ) = 0.50893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 4.6322 2.6262 2.2533 1.2420 1.2420 1.1167 1.1167 1.0965 0.7886 0.7886 0.7997 0.5428 0.5428 0.4741 0.3773 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78160.53203181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81106073 PAW double counting = 82494.04307820 -82097.44940126 entropy T*S EENTRO = 0.14997613 eigenvalues EBANDS = -5196.62026430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58608242 eV energy without entropy = -846.73605855 energy(sigma->0) = -846.63607446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1927049E-02 (-0.3753651E-04) number of electron 560.0000382 magnetization augmentation part 41.6644138 magnetization Broyden mixing: rms(total) = 0.27185E-02 rms(broyden)= 0.27087E-02 rms(prec ) = 0.33811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 5.5637 2.6477 2.3347 1.5535 1.1507 1.1507 1.0492 1.0492 0.9322 0.9322 0.7739 0.7739 0.5376 0.5376 0.4694 0.3775 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78163.68733695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81879954 PAW double counting = 82507.74331735 -82111.15314578 entropy T*S EENTRO = 0.15029924 eigenvalues EBANDS = -5193.47144277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58800947 eV energy without entropy = -846.73830871 energy(sigma->0) = -846.63810922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.8390155E-03 (-0.9252840E-05) number of electron 560.0000382 magnetization augmentation part 41.6645072 magnetization Broyden mixing: rms(total) = 0.20283E-02 rms(broyden)= 0.20149E-02 rms(prec ) = 0.25341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 5.9142 2.6661 2.5321 1.6277 1.1222 1.1222 1.0395 1.0395 0.7851 0.7851 0.9052 0.9052 0.8767 0.5314 0.5314 0.4666 0.3776 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78164.98860121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81853078 PAW double counting = 82511.54414418 -82114.95500512 entropy T*S EENTRO = 0.15036688 eigenvalues EBANDS = -5192.16978390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58884849 eV energy without entropy = -846.73921537 energy(sigma->0) = -846.63897078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.3414512E-03 (-0.5916042E-05) number of electron 560.0000382 magnetization augmentation part 41.6644983 magnetization Broyden mixing: rms(total) = 0.13955E-02 rms(broyden)= 0.13830E-02 rms(prec ) = 0.17069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 6.5934 2.8170 2.3966 2.3966 1.2872 1.2872 1.0621 1.0621 1.0025 1.0025 0.7642 0.7642 0.7085 0.7085 0.5294 0.5294 0.4649 0.3776 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78165.30021210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81783200 PAW double counting = 82515.45479920 -82118.86649028 entropy T*S EENTRO = 0.15008836 eigenvalues EBANDS = -5191.85670700 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58918994 eV energy without entropy = -846.73927830 energy(sigma->0) = -846.63921939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.3195459E-03 (-0.4451394E-05) number of electron 560.0000382 magnetization augmentation part 41.6645353 magnetization Broyden mixing: rms(total) = 0.13946E-02 rms(broyden)= 0.13866E-02 rms(prec ) = 0.17529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 7.2545 3.1197 2.5000 2.3190 1.3137 1.3137 1.0471 1.0471 1.0167 1.0167 0.7542 0.7542 0.8750 0.6981 0.6981 0.5290 0.5290 0.4652 0.3776 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78165.63710836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81704073 PAW double counting = 82512.98520807 -82116.39682077 entropy T*S EENTRO = 0.15004000 eigenvalues EBANDS = -5191.51936905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58950948 eV energy without entropy = -846.73954948 energy(sigma->0) = -846.63952282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1146252E-03 (-0.1675019E-05) number of electron 560.0000382 magnetization augmentation part 41.6645595 magnetization Broyden mixing: rms(total) = 0.82681E-03 rms(broyden)= 0.81991E-03 rms(prec ) = 0.94941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 7.3886 3.2555 2.5172 1.9695 1.9695 1.1377 1.1377 1.0429 1.0429 1.0944 1.0944 0.7875 0.7875 0.7847 0.2742 0.6752 0.6752 0.3776 0.5291 0.5291 0.4644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78165.72340066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81638568 PAW double counting = 82513.11323488 -82116.52501684 entropy T*S EENTRO = 0.14995435 eigenvalues EBANDS = -5191.43228142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58962411 eV energy without entropy = -846.73957846 energy(sigma->0) = -846.63960889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5790200E-04 (-0.1069732E-05) number of electron 560.0000382 magnetization augmentation part 41.6645639 magnetization Broyden mixing: rms(total) = 0.46832E-03 rms(broyden)= 0.46582E-03 rms(prec ) = 0.61716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 7.3925 3.3748 2.5291 2.2604 2.2604 1.2177 1.2177 1.0452 1.0452 1.0709 1.0709 0.7814 0.7814 0.7398 0.7398 0.6722 0.6722 0.2742 0.5292 0.5292 0.3776 0.4642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78165.78488512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81662397 PAW double counting = 82512.63738476 -82116.04915100 entropy T*S EENTRO = 0.14999954 eigenvalues EBANDS = -5191.37115406 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58968201 eV energy without entropy = -846.73968155 energy(sigma->0) = -846.63968186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3144458E-04 (-0.3207513E-06) number of electron 560.0000382 magnetization augmentation part 41.6645626 magnetization Broyden mixing: rms(total) = 0.42017E-03 rms(broyden)= 0.41997E-03 rms(prec ) = 0.54247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 7.7809 3.6682 2.6258 2.3361 2.3361 1.2854 1.2854 1.0254 1.0254 1.0542 1.0542 0.9775 0.9775 0.7810 0.7810 0.7219 0.6856 0.6856 0.2742 0.5291 0.5291 0.3776 0.4644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78165.79885617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81683963 PAW double counting = 82512.00570420 -82115.41735331 entropy T*S EENTRO = 0.14998738 eigenvalues EBANDS = -5191.35753508 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58971346 eV energy without entropy = -846.73970083 energy(sigma->0) = -846.63970925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1563481E-04 (-0.1196910E-06) number of electron 560.0000382 magnetization augmentation part 41.6645537 magnetization Broyden mixing: rms(total) = 0.26288E-03 rms(broyden)= 0.26200E-03 rms(prec ) = 0.31004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 7.9351 4.0390 2.6032 2.4885 2.4046 1.1617 1.1617 1.2216 1.2216 1.1201 1.1201 1.0422 1.0422 0.7777 0.7777 0.8316 0.8316 0.2742 0.6804 0.6804 0.3776 0.5291 0.5291 0.4643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78165.82187071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81707268 PAW double counting = 82511.54413349 -82114.95569662 entropy T*S EENTRO = 0.14996322 eigenvalues EBANDS = -5191.33483105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58972909 eV energy without entropy = -846.73969231 energy(sigma->0) = -846.63971683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.6786991E-05 (-0.1075471E-06) number of electron 560.0000382 magnetization augmentation part 41.6645537 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.29432890 -Hartree energ DENC = -78165.81621985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81717956 PAW double counting = 82511.59106612 -82115.00259564 entropy T*S EENTRO = 0.14992161 eigenvalues EBANDS = -5191.34058758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58973588 eV energy without entropy = -846.73965749 energy(sigma->0) = -846.63970975 -------------------------------------------------------------------------------------------------------- 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 -90.0965 2 -90.1123 3 -90.1493 4 -89.9241 5 -89.9666 6 -90.1083 7 -90.2710 8 -90.0479 9 -90.0666 10 -89.6391 11 -89.9235 12 -90.2253 13 -90.1059 14 -90.0138 15 -90.2174 16 -90.0739 17 -90.9488 18 -89.9279 19 -90.1811 20 -90.0780 21 -90.2434 22 -90.0116 23 -90.0009 24 -90.5270 25 -89.9287 26 -90.3324 27 -90.0891 28 -91.0737 29 -90.6437 30 -90.3873 31 -90.1483 32 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-.608E+01 -.551E+01 -.128E+01 0.806E-04 -.785E-04 0.166E-03 -.671E+01 -.381E+01 -.195E+03 0.884E+01 0.293E+01 0.203E+03 -.213E+01 0.865E+00 -.789E+01 -.313E-04 -.640E-04 0.129E-03 0.356E+02 -.771E+02 -.203E+03 -.379E+02 0.825E+02 0.210E+03 0.219E+01 -.530E+01 -.636E+01 -.326E-04 0.136E-03 0.309E-03 ----------------------------------------------------------------------------------------------- -.923E+02 -.851E+02 0.471E+02 0.327E-12 0.108E-11 -.148E-11 0.923E+02 0.850E+02 -.470E+02 0.133E-02 -.294E-02 -.304E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.035491 0.027698 0.025580 3.58065 1.22216 7.20237 -0.056804 -0.052768 0.028174 2.95995 0.87657 14.27914 0.033888 -0.004873 0.032283 0.91763 3.88766 3.51309 -0.024560 -0.008196 0.092702 0.84938 3.73618 10.84339 -0.213368 0.289755 -0.639512 3.36384 3.62790 5.36278 0.018607 0.007731 0.076266 3.31800 3.42062 12.58636 0.030226 0.022567 -0.022123 1.19462 6.16473 8.95528 -0.036805 -0.147599 0.108920 3.63807 6.09720 7.19090 0.026262 0.019028 0.110464 3.07809 5.83419 14.37686 0.121820 0.018430 0.217037 1.04515 8.74535 3.44062 0.021889 -0.007135 0.099644 0.79931 8.55019 10.86674 0.198305 -0.044109 -0.063892 3.44327 8.50887 5.35962 -0.006537 -0.042363 0.107791 3.30187 8.20529 12.61836 0.052988 0.016842 -0.065368 6.02722 1.70194 9.06670 0.054531 -0.089640 -0.217160 8.41137 0.97806 7.22696 0.065783 0.003543 0.012085 7.90679 1.19932 14.45691 -0.008456 0.016984 0.043674 5.75312 3.60997 3.48643 0.012269 0.015270 0.092549 5.78579 4.15253 10.80634 -0.187862 0.877462 -0.301337 8.19149 3.40094 5.38287 0.024106 0.005564 0.093595 8.10300 3.44865 12.56152 0.007051 0.071306 0.049519 6.09912 6.62892 9.02959 -0.065405 -0.058578 0.128237 8.47371 5.90592 7.15372 -0.009011 0.034300 0.088306 7.93884 6.41458 15.31153 -0.017919 0.078638 0.016137 5.82431 8.48726 3.46446 -0.002792 0.013671 0.092843 5.68854 9.02657 10.85883 0.354848 -0.657099 0.551431 8.28989 8.29991 5.31138 0.006446 -0.008525 0.134732 8.12781 8.34605 12.77734 0.011788 0.028333 0.013214 9.39391 3.79465 15.24219 -0.002555 0.015250 -0.058820 5.29306 2.13464 15.31044 0.017437 -0.051192 -0.055585 6.09690 4.71258 16.91507 -0.203185 0.188300 0.206183 0.63546 0.18203 2.42785 -0.013486 -0.007493 -0.033068 0.73207 0.31376 10.27931 -0.123125 0.017624 -0.100643 2.87554 2.37976 6.29488 -0.006596 0.043619 -0.024318 2.98650 1.84400 12.95550 -0.006032 0.000299 -0.018815 1.44258 2.65182 2.52740 0.006804 0.005547 -0.043563 1.45982 2.72874 9.72879 -0.024895 -0.078841 -0.036684 4.01271 4.80434 6.28263 0.006884 -0.111637 -0.061899 3.44001 4.31427 13.94695 -0.010405 0.019311 0.031718 4.47080 3.04400 4.31939 0.059689 -0.023218 -0.054953 4.30768 3.68722 11.26732 -0.522757 -0.668076 1.364920 2.10813 4.27747 4.56105 -0.072282 0.018559 -0.059079 1.86414 3.95769 12.05557 0.008061 -0.005297 0.012354 2.54297 0.71836 8.35384 0.041425 -0.000632 -0.027239 1.46584 0.73461 14.92029 0.003711 0.000558 0.002176 0.07447 1.44374 7.88135 -0.019887 0.027647 -0.042872 8.72926 2.26376 15.41348 -0.027447 0.000025 -0.003670 0.43282 5.10407 2.57692 0.003047 -0.001603 -0.021188 0.62879 5.16990 10.11027 -0.215884 0.100419 -0.314863 2.94232 7.26556 6.29074 -0.023791 0.084719 -0.070645 3.62660 6.70801 13.10821 -0.025225 -0.024425 -0.001985 1.55355 7.46494 2.50534 0.000523 -0.013316 -0.035384 1.34154 7.61766 9.66182 -0.027732 0.086956 0.064112 4.04763 9.70253 6.29233 0.017085 -0.064316 -0.046888 3.62578 9.19974 13.86523 -0.008458 0.008170 0.036357 4.58206 7.92083 4.35471 0.066107 0.007081 -0.047275 4.22387 8.51366 11.33720 0.410238 0.294062 -0.522889 2.21342 9.14452 4.50882 -0.071863 0.020187 -0.059680 1.75585 8.46537 12.18135 -0.036004 0.033910 -0.007359 2.63791 5.65983 8.40368 0.020668 0.019980 -0.054491 0.21787 6.29261 7.66720 0.004944 0.044695 -0.053087 9.08735 5.31917 15.86876 0.043116 -0.019914 0.012636 5.37499 9.65934 2.45523 0.032252 -0.020034 -0.030251 5.54627 0.81586 10.35004 0.085397 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2.52549 0.008048 -0.000047 -0.031726 6.25662 8.12866 9.63391 -0.010289 0.113635 -0.056308 8.60621 9.23844 6.60336 0.005764 -0.078748 -0.065621 8.60599 9.53993 13.91520 0.022625 -0.022959 -0.019444 9.53717 8.16664 4.29089 0.095391 -0.003751 -0.076076 9.06503 8.10797 11.39279 -0.922877 0.200486 1.954680 7.01990 8.89665 4.49628 -0.082968 0.053048 -0.079278 6.69468 8.85670 12.17207 -0.023943 0.004893 -0.023305 7.50172 6.09504 8.43550 0.005857 -0.018260 -0.032614 6.55071 5.58766 15.58473 -0.016279 -0.034510 0.047681 5.00684 6.67406 7.83667 -0.034535 0.014004 -0.086140 3.89233 6.02912 15.77771 -0.058644 -0.135062 -0.367018 5.47412 3.28632 16.41721 0.025150 0.051102 0.052626 5.29634 2.71163 13.76501 -0.004872 0.001471 0.003190 8.12169 7.63989 16.39012 0.003102 -0.005115 0.001168 1.17803 3.56727 15.73578 0.012591 0.027556 0.007717 1.53153 6.33875 14.55578 -0.014698 0.000167 -0.013415 7.39377 4.23669 17.82453 0.097724 -0.027180 0.026809 5.10277 5.55640 17.94901 0.250038 -0.205387 -0.091069 0.94317 1.12583 2.52410 -0.000740 -0.004949 0.005893 1.88421 2.93589 1.71068 0.006996 -0.012377 0.019874 0.87289 5.99837 2.57787 -0.000307 -0.007784 0.011316 1.98471 7.71363 1.67129 0.001240 -0.009854 0.034620 5.71013 0.85173 2.54231 0.001207 -0.014213 -0.011869 6.65283 2.60701 1.68821 0.002000 -0.006698 0.025497 5.71277 5.72099 2.54868 0.005543 -0.006473 0.008733 6.70632 7.45709 1.67235 0.007912 -0.012165 0.031169 5.97373 2.27170 13.20277 -0.014211 0.025113 0.015209 0.78970 0.17769 14.48617 -0.022466 -0.005531 -0.004832 7.51229 8.39326 16.30711 0.027164 -0.000640 0.016721 1.42244 2.61832 15.75970 0.012228 -0.008472 0.001192 1.02864 6.02693 15.33535 -0.016058 0.011992 -0.026767 8.08682 4.90319 17.96287 0.043844 -0.019247 0.001040 5.37869 5.43656 18.87513 0.005011 -0.011427 -0.089836 3.62037 6.63864 16.47316 -0.063930 0.108108 0.108157 ----------------------------------------------------------------------------------- total drift: -0.015453 -0.014009 0.037148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5897358769 eV energy without entropy= -846.7396574871 energy(sigma->0) = -846.63970975 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.116 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 0.989 0.504 2.124 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 0.935 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 1.911 29 0.622 0.949 0.467 2.038 30 0.626 0.975 0.495 2.095 31 0.621 0.946 0.466 2.033 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 4.218 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 4.216 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 2.975 0.010 4.226 95 1.229 3.002 0.005 4.236 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 4.210 101 1.248 2.940 0.011 4.199 102 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 0.154 0.006 0.000 0.160 117 0.154 0.006 0.000 0.160 -------------------------------------------------- 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): 1068.337 User time (sec): 859.384 System time (sec): 208.952 Elapsed time (sec): 1068.929 Maximum memory used (kb): 955816. Average memory used (kb): N/A Minor page faults: 328080 Major page faults: 0 Voluntary context switches: 25143