vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.10 21:52:59 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_400_noD2_0.04_e4 PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.040000000000000001 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 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 non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 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 non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 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 Cl 06Sep2000 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0031 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0001 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: kainite_222_400_noD2_0.04_e4 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 0.694 0.000 0.424- 48 2.81 45 2.81 57 2.83 60 2.83 29 3.19 32 3.19 26 3.34 28 3.44 20 3.45 17 3.45 9 3.93 4 4.11 2 0.306 0.000 0.576- 46 2.81 47 2.81 58 2.83 59 2.83 30 3.19 31 3.19 25 3.34 27 3.44 18 3.45 19 3.45 9 3.93 3 4.11 3 0.188 0.000 0.916- 49 2.75 52 2.75 61 2.83 64 2.83 30 3.15 31 3.15 27 3.23 25 3.24 22 3.39 23 3.39 10 3.85 2 4.11 7 4.31 6 4.31 4 0.812 0.000 0.084- 51 2.75 50 2.75 63 2.83 62 2.83 32 3.15 29 3.15 28 3.23 26 3.24 21 3.39 24 3.39 10 3.85 1 4.11 8 4.31 5 4.31 5 0.884 0.619 0.848- 41 2.78 63 2.80 33 2.82 61 2.84 83 2.90 69 2.90 57 3.02 29 3.06 85 3.15 22 3.40 17 3.49 11 3.68 14 3.93 7 3.93 4 4.31 6 0.497 0.619 0.152- 42 2.78 64 2.80 34 2.82 62 2.84 84 2.90 70 2.90 58 3.02 30 3.06 86 3.15 21 3.40 18 3.49 12 3.68 13 3.93 8 3.93 3 4.31 7 0.116 0.381 0.152- 43 2.78 61 2.80 35 2.82 63 2.84 81 2.90 71 2.90 59 3.02 31 3.06 86 3.15 24 3.40 19 3.49 11 3.68 16 3.93 5 3.93 3 4.31 8 0.503 0.381 0.848- 44 2.78 62 2.80 36 2.82 64 2.84 82 2.90 72 2.90 60 3.02 32 3.06 85 3.15 23 3.40 20 3.49 12 3.68 15 3.93 6 3.93 4 4.31 9 0.500 0.000 0.500- 67 2.04 68 2.04 45 2.05 47 2.05 46 2.05 48 2.05 1 3.93 2 3.93 10 0.000 0.000 0.000- 50 2.00 52 2.00 51 2.00 49 2.00 65 2.42 66 2.42 3 3.85 4 3.85 11 0.000 0.500 0.500- 81 2.03 83 2.03 57 2.07 59 2.07 69 2.10 71 2.10 5 3.68 7 3.68 12 0.500 0.500 0.500- 82 2.03 84 2.03 58 2.07 60 2.07 70 2.10 72 2.10 6 3.68 8 3.68 13 0.751 0.498 0.249- 34 2.02 78 2.05 37 2.07 73 2.08 42 2.08 53 2.11 6 3.93 14 0.751 0.498 0.751- 33 2.02 77 2.05 38 2.07 74 2.08 41 2.08 54 2.11 5 3.93 15 0.249 0.502 0.751- 36 2.02 80 2.05 39 2.07 75 2.08 44 2.08 55 2.11 8 3.93 16 0.249 0.502 0.249- 35 2.02 79 2.05 40 2.07 76 2.08 43 2.08 56 2.11 7 3.93 17 0.767 0.662 0.517- 37 1.47 41 1.48 57 1.49 45 1.50 1 3.45 5 3.49 18 0.571 0.662 0.483- 38 1.47 42 1.48 58 1.49 46 1.50 2 3.45 6 3.49 19 0.233 0.338 0.483- 39 1.47 43 1.48 59 1.49 47 1.50 2 3.45 7 3.49 20 0.429 0.338 0.517- 40 1.47 44 1.48 60 1.49 48 1.50 1 3.45 8 3.49 21 0.732 0.336 0.984- 62 1.47 34 1.48 54 1.49 50 1.50 4 3.39 6 3.40 22 0.932 0.336 0.016- 61 1.47 33 1.48 53 1.49 49 1.50 3 3.39 5 3.40 23 0.268 0.664 0.016- 64 1.47 36 1.48 56 1.49 52 1.50 3 3.39 8 3.40 24 0.068 0.664 0.984- 63 1.47 35 1.48 55 1.49 51 1.50 4 3.39 7 3.40 25 0.211 0.000 0.261- 3 3.24 2 3.34 26 0.789 0.000 0.739- 4 3.24 1 3.34 27 0.131 0.000 0.582- 3 3.23 2 3.44 28 0.869 0.000 0.418- 4 3.23 1 3.44 29 0.791 0.783 0.138- 5 3.06 4 3.15 1 3.19 30 0.426 0.783 0.862- 6 3.06 3 3.15 2 3.19 31 0.209 0.217 0.862- 7 3.06 3 3.15 2 3.19 32 0.574 0.217 0.138- 8 3.06 4 3.15 1 3.19 33 0.835 0.471 0.920- 22 1.48 14 2.02 5 2.82 34 0.694 0.471 0.080- 21 1.48 13 2.02 6 2.82 35 0.165 0.529 0.080- 24 1.48 16 2.02 7 2.82 36 0.306 0.529 0.920- 23 1.48 15 2.02 8 2.82 37 0.811 0.526 0.421- 17 1.47 13 2.07 38 0.664 0.526 0.579- 18 1.47 14 2.07 39 0.189 0.474 0.579- 19 1.47 15 2.07 40 0.336 0.474 0.421- 20 1.47 16 2.07 41 0.757 0.636 0.660- 17 1.48 14 2.08 5 2.78 42 0.607 0.636 0.340- 18 1.48 13 2.08 6 2.78 43 0.243 0.364 0.340- 19 1.48 16 2.08 7 2.78 44 0.393 0.364 0.660- 20 1.48 15 2.08 8 2.78 45 0.659 0.826 0.456- 17 1.50 9 2.05 1 2.81 46 0.515 0.826 0.544- 18 1.50 9 2.05 2 2.81 47 0.341 0.174 0.544- 19 1.50 9 2.05 2 2.81 48 0.485 0.174 0.456- 20 1.50 9 2.05 1 2.81 49 0.986 0.170 0.965- 22 1.50 10 2.00 3 2.75 50 0.844 0.170 0.035- 21 1.50 10 2.00 4 2.75 51 0.014 0.830 0.035- 24 1.50 10 2.00 4 2.75 52 0.156 0.830 0.965- 23 1.50 10 2.00 3 2.75 53 0.896 0.368 0.163- 22 1.49 13 2.11 54 0.737 0.368 0.837- 21 1.49 14 2.11 55 0.104 0.632 0.837- 24 1.49 15 2.11 56 0.263 0.632 0.163- 23 1.49 16 2.11 57 0.838 0.673 0.529- 17 1.49 11 2.07 1 2.83 5 3.02 58 0.489 0.673 0.471- 18 1.49 12 2.07 2 2.83 6 3.02 59 0.162 0.327 0.471- 19 1.49 11 2.07 2 2.83 7 3.02 60 0.511 0.327 0.529- 20 1.49 12 2.07 1 2.83 8 3.02 61 0.009 0.330 0.016- 22 1.47 7 2.80 3 2.83 5 2.84 62 0.660 0.330 0.984- 21 1.47 8 2.80 4 2.83 6 2.84 63 0.991 0.670 0.984- 24 1.47 5 2.80 4 2.83 7 2.84 64 0.340 0.670 0.016- 23 1.47 6 2.80 3 2.83 8 2.84 65 0.052 0.000 0.244- 89 0.99 87 0.99 10 2.42 66 0.948 0.000 0.756- 90 0.99 88 0.99 10 2.42 67 0.532 0.000 0.713- 93 0.97 91 1.01 9 2.04 68 0.468 0.000 0.287- 94 0.97 92 1.01 9 2.04 69 0.037 0.345 0.651- 99 0.99 95 1.01 11 2.10 5 2.90 70 0.618 0.345 0.349- 100 0.99 96 1.01 12 2.10 6 2.90 71 0.963 0.655 0.349- 101 0.99 97 1.01 11 2.10 7 2.90 72 0.382 0.655 0.651- 102 0.99 98 1.01 12 2.10 8 2.90 73 0.669 0.725 0.171- 107 0.99 103 0.99 13 2.08 74 0.606 0.725 0.829- 108 0.99 104 0.99 14 2.08 75 0.331 0.275 0.829- 109 0.99 105 0.99 15 2.08 76 0.394 0.275 0.171- 110 0.99 106 0.99 16 2.08 77 0.885 0.271 0.663- 111 0.98 115 0.98 14 2.05 78 0.844 0.271 0.337- 112 0.98 116 0.98 13 2.05 79 0.115 0.729 0.337- 113 0.98 117 0.98 16 2.05 80 0.156 0.729 0.663- 114 0.98 118 0.98 15 2.05 81 0.013 0.369 0.340- 119 0.99 123 0.99 11 2.03 7 2.90 82 0.618 0.369 0.660- 120 0.99 124 0.99 12 2.03 8 2.90 83 0.987 0.631 0.660- 121 0.99 125 0.99 11 2.03 5 2.90 84 0.382 0.631 0.340- 122 0.99 126 0.99 12 2.03 6 2.90 85 0.653 0.000 0.850- 129 0.98 127 0.99 5 3.15 8 3.15 86 0.347 0.000 0.150- 130 0.98 128 0.99 6 3.15 7 3.15 87 0.100 0.000 0.218- 65 0.99 88 0.900 0.000 0.782- 66 0.99 89 0.061 0.000 0.349- 65 0.99 90 0.939 0.000 0.651- 66 0.99 91 0.581 0.000 0.757- 67 1.01 92 0.419 0.000 0.243- 68 1.01 93 0.506 0.000 0.796- 67 0.97 94 0.494 0.000 0.204- 68 0.97 95 0.094 0.303 0.726- 69 1.01 96 0.604 0.303 0.274- 70 1.01 97 0.906 0.697 0.274- 71 1.01 98 0.396 0.697 0.726- 72 1.01 99 0.056 0.248 0.620- 69 0.99 100 0.695 0.248 0.380- 70 0.99 101 0.944 0.752 0.380- 71 0.99 102 0.305 0.752 0.620- 72 0.99 103 0.716 0.724 0.134- 73 0.99 104 0.561 0.724 0.866- 74 0.99 105 0.284 0.276 0.866- 75 0.99 106 0.439 0.276 0.134- 76 0.99 107 0.648 0.784 0.263- 73 0.99 108 0.568 0.784 0.737- 74 0.99 109 0.352 0.216 0.737- 75 0.99 110 0.432 0.216 0.263- 76 0.99 111 0.949 0.221 0.619- 77 0.98 112 0.831 0.221 0.381- 78 0.98 113 0.051 0.779 0.381- 79 0.98 114 0.169 0.779 0.619- 80 0.98 115 0.909 0.184 0.720- 77 0.98 116 0.907 0.184 0.280- 78 0.98 117 0.091 0.816 0.280- 79 0.98 118 0.093 0.816 0.720- 80 0.98 119 0.079 0.247 0.329- 81 0.99 120 0.674 0.247 0.671- 82 0.99 121 0.921 0.753 0.671- 83 0.99 122 0.326 0.753 0.329- 84 0.99 123 0.955 0.393 0.290- 81 0.99 124 0.652 0.393 0.710- 82 0.99 125 0.045 0.607 0.710- 83 0.99 126 0.348 0.607 0.290- 84 0.99 127 0.700 0.000 0.818- 85 0.99 128 0.300 0.000 0.182- 86 0.99 129 0.657 0.000 0.955- 85 0.98 130 0.343 0.000 0.045- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.5824561497 B/A-ratio = 0.8172993693 C/A-ratio = 0.4804362633 COS(beta) = -0.0965581865 Lattice vectors: A1 = ( 9.7910753200, -8.0023645300, -0.0546927000) A2 = ( 9.7910753200, 8.0023645300, -0.0546927000) A3 = ( -0.8561098800, 0.0000000000, 9.3690894200) 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 base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. 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 base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1467.4198 direct lattice vectors reciprocal lattice vectors 19.582150640 0.000000000 -0.109385400 0.051092993 -0.062481533 0.004668673 9.791075320 8.002364530 -0.054692700 0.000000000 0.124963065 0.000000000 -0.856109880 0.000000000 9.369089420 0.000596518 0.000000000 0.106788466 length of vectors 19.582456150 12.645393837 9.408122060 0.080846969 0.124963065 0.106790132 position of ions in fractional coordinates (direct lattice) 0.693993260 0.000000000 0.423990720 0.306006740 0.000000000 0.576009280 0.188488280 0.000000000 0.915637410 0.811511720 0.000000000 0.084362590 0.884121950 0.619044430 0.847880330 0.496833620 0.619044430 0.152119670 0.115878050 0.380955570 0.152119670 0.503166380 0.380955570 0.847880330 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.750754210 0.498274920 0.249187690 0.750970870 0.498274920 0.750812310 0.249245790 0.501725080 0.750812310 0.249029130 0.501725080 0.249187690 0.766956160 0.661939580 0.516785880 0.571104260 0.661939580 0.483214120 0.233043840 0.338060420 0.483214120 0.428895740 0.338060420 0.516785880 0.732273380 0.336216240 0.984343220 0.931510380 0.336216240 0.015656780 0.267726620 0.663783760 0.015656780 0.068489620 0.663783760 0.984343220 0.210693210 0.000000000 0.261487790 0.789306790 0.000000000 0.738512210 0.130818790 0.000000000 0.581836210 0.869181210 0.000000000 0.418163790 0.791294750 0.782599710 0.138372510 0.426105540 0.782599710 0.861627490 0.208705250 0.217400290 0.861627490 0.573894460 0.217400290 0.138372510 0.835499130 0.470920310 0.920025840 0.693580550 0.470920310 0.079974160 0.164500870 0.529079690 0.079974160 0.306419450 0.529079690 0.920025840 0.810943890 0.525515310 0.420548450 0.663540810 0.525515310 0.579451550 0.189056110 0.474484690 0.579451550 0.336459190 0.474484690 0.420548450 0.757361770 0.635706200 0.660177270 0.606932030 0.635706200 0.339822730 0.242638230 0.364293800 0.339822730 0.393067970 0.364293800 0.660177270 0.658987110 0.825978570 0.456212120 0.515034320 0.825978570 0.543787880 0.341012890 0.174021430 0.543787880 0.484965680 0.174021430 0.456212120 0.985687570 0.170469420 0.964788540 0.843843020 0.170469420 0.035211460 0.014312430 0.829530580 0.035211460 0.156156980 0.829530580 0.964788540 0.895701780 0.367751410 0.162573370 0.736546800 0.367751410 0.837426630 0.104298220 0.632248590 0.837426630 0.263453200 0.632248590 0.162573370 0.837589760 0.673363580 0.528948240 0.489046660 0.673363580 0.471051760 0.162410240 0.326636420 0.471051760 0.510953340 0.326636420 0.528948240 0.009474960 0.330279500 0.015531160 0.660245550 0.330279500 0.984468840 0.990525040 0.669720500 0.984468840 0.339754450 0.669720500 0.015531160 0.052280380 0.000000000 0.243907570 0.947719620 0.000000000 0.756092430 0.532491240 0.000000000 0.713166360 0.467508760 0.000000000 0.286833640 0.036537000 0.345425790 0.650713690 0.618037210 0.345425790 0.349286310 0.963463000 0.654574210 0.349286310 0.381962790 0.654574210 0.650713690 0.668908130 0.725273890 0.170852770 0.605817980 0.725273890 0.829147230 0.331091870 0.274726110 0.829147230 0.394182020 0.274726110 0.170852770 0.884620960 0.271307680 0.662594810 0.844071370 0.271307680 0.337405190 0.115379040 0.728692320 0.337405190 0.155928630 0.728692320 0.662594810 0.012698950 0.369067030 0.339875690 0.618234020 0.369067030 0.660124310 0.987301050 0.630932970 0.660124310 0.381765980 0.630932970 0.339875690 0.652712600 0.000000000 0.849764580 0.347287400 0.000000000 0.150235420 0.100310340 0.000000000 0.217766460 0.899689660 0.000000000 0.782233540 0.060833180 0.000000000 0.349208320 0.939166820 0.000000000 0.650791680 0.581434320 0.000000000 0.757095230 0.418565680 0.000000000 0.242904770 0.506159410 0.000000000 0.795847700 0.493840590 0.000000000 0.204152300 0.093753150 0.302654510 0.726079010 0.603592340 0.302654510 0.273920990 0.906246850 0.697345490 0.273920990 0.396407660 0.697345490 0.726079010 0.056252470 0.248402390 0.619873520 0.695345140 0.248402390 0.380126480 0.943747530 0.751597610 0.380126480 0.304654860 0.751597610 0.619873520 0.715530710 0.723544790 0.134280490 0.560924490 0.723544790 0.865719510 0.284469290 0.276455210 0.865719510 0.439075510 0.276455210 0.134280490 0.648015280 0.784375870 0.262763010 0.567608850 0.784375870 0.737236990 0.351984720 0.215624130 0.737236990 0.432391150 0.215624130 0.262763010 0.948519520 0.220547130 0.619466290 0.830933360 0.220547130 0.380533710 0.051480480 0.779452870 0.380533710 0.169066640 0.779452870 0.619466290 0.909338070 0.183872900 0.720459190 0.906789020 0.183872900 0.279540810 0.090661930 0.816127100 0.279540810 0.093210980 0.816127100 0.720459190 0.079361800 0.247090490 0.328844380 0.673547710 0.247090490 0.671155620 0.920638200 0.752909510 0.671155620 0.326452290 0.752909510 0.328844380 0.954897000 0.392864670 0.289766120 0.652238330 0.392864670 0.710233880 0.045103000 0.607135330 0.710233880 0.347761670 0.607135330 0.289766120 0.699698380 0.000000000 0.818092670 0.300301620 0.000000000 0.181907330 0.656916350 0.000000000 0.954789540 0.343083650 0.000000000 0.045210460 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 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Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025546496 -0.031240766 0.002334337 0.500000000 0.000000000 -0.000000000 0.000000000 0.062481533 0.000000000 0.000000000 0.500000000 0.000000000 0.000298259 0.000000000 0.053394233 -0.000000000 -0.000000000 0.500000000 Length of vectors 0.040423484 0.062481533 0.053395066 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 -0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025546 -0.031241 0.002334 2.000000 0.000000 0.062482 0.000000 1.000000 0.000298 0.000000 0.053394 1.000000 0.025845 -0.031241 0.055729 2.000000 0.000298 0.062482 0.053394 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 294912 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 9553 dimension x,y,z NGX = 96 NGY = 64 NGZ = 48 dimension x,y,z NGXF= 192 NGYF= 128 NGZF= 96 support grid NGXF= 192 NGYF= 128 NGZF= 96 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 8.15, 8.41, 8.48 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.30, 16.83, 16.96 a.u. SYSTEM = kainite_222_400_noD2_0.04_e4 POSCAR = kainite_222_400_noD2_0.04_e4 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. 31.93 20.62 15.34*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 stopping-criterion for ELM LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.4E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 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= -0.876E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 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 = 0; SIGMA = 0.05 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.29 76.17 Fermi-wavevector in a.u.,A,eV,Ry = 1.187461 2.243976 19.185083 1.410064 Thomas-Fermi vector in A = 2.323612 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 LIBXC = F Libxc 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 72 reciprocal 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) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1467.42 direct lattice vectors reciprocal lattice vectors 19.582150640 0.000000000 -0.109385400 0.051092993 -0.062481533 0.004668673 9.791075320 8.002364530 -0.054692700 0.000000000 0.124963065 0.000000000 -0.856109880 0.000000000 9.369089420 0.000596518 0.000000000 0.106788466 length of vectors 19.582456150 12.645393837 9.408122060 0.080846969 0.124963065 0.106790132 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02554650 -0.03124077 0.00233434 0.250 0.00000000 0.06248153 0.00000000 0.125 0.00029826 0.00000000 0.05339423 0.125 0.02584476 -0.03124077 0.05572857 0.250 0.00029826 0.06248153 0.05339423 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 -0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69399326 0.00000000 0.42399072 0.30600674 0.00000000 0.57600928 0.18848828 0.00000000 0.91563741 0.81151172 0.00000000 0.08436259 0.88412195 0.61904443 0.84788033 0.49683362 0.61904443 0.15211967 0.11587805 0.38095557 0.15211967 0.50316638 0.38095557 0.84788033 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75075421 0.49827492 0.24918769 0.75097087 0.49827492 0.75081231 0.24924579 0.50172508 0.75081231 0.24902913 0.50172508 0.24918769 0.76695616 0.66193958 0.51678588 0.57110426 0.66193958 0.48321412 0.23304384 0.33806042 0.48321412 0.42889574 0.33806042 0.51678588 0.73227338 0.33621624 0.98434322 0.93151038 0.33621624 0.01565678 0.26772662 0.66378376 0.01565678 0.06848962 0.66378376 0.98434322 0.21069321 0.00000000 0.26148779 0.78930679 0.00000000 0.73851221 0.13081879 0.00000000 0.58183621 0.86918121 0.00000000 0.41816379 0.79129475 0.78259971 0.13837251 0.42610554 0.78259971 0.86162749 0.20870525 0.21740029 0.86162749 0.57389446 0.21740029 0.13837251 0.83549913 0.47092031 0.92002584 0.69358055 0.47092031 0.07997416 0.16450087 0.52907969 0.07997416 0.30641945 0.52907969 0.92002584 0.81094389 0.52551531 0.42054845 0.66354081 0.52551531 0.57945155 0.18905611 0.47448469 0.57945155 0.33645919 0.47448469 0.42054845 0.75736177 0.63570620 0.66017727 0.60693203 0.63570620 0.33982273 0.24263823 0.36429380 0.33982273 0.39306797 0.36429380 0.66017727 0.65898711 0.82597857 0.45621212 0.51503432 0.82597857 0.54378788 0.34101289 0.17402143 0.54378788 0.48496568 0.17402143 0.45621212 0.98568757 0.17046942 0.96478854 0.84384302 0.17046942 0.03521146 0.01431243 0.82953058 0.03521146 0.15615698 0.82953058 0.96478854 0.89570178 0.36775141 0.16257337 0.73654680 0.36775141 0.83742663 0.10429822 0.63224859 0.83742663 0.26345320 0.63224859 0.16257337 0.83758976 0.67336358 0.52894824 0.48904666 0.67336358 0.47105176 0.16241024 0.32663642 0.47105176 0.51095334 0.32663642 0.52894824 0.00947496 0.33027950 0.01553116 0.66024555 0.33027950 0.98446884 0.99052504 0.66972050 0.98446884 0.33975445 0.66972050 0.01553116 0.05228038 0.00000000 0.24390757 0.94771962 0.00000000 0.75609243 0.53249124 0.00000000 0.71316636 0.46750876 0.00000000 0.28683364 0.03653700 0.34542579 0.65071369 0.61803721 0.34542579 0.34928631 0.96346300 0.65457421 0.34928631 0.38196279 0.65457421 0.65071369 0.66890813 0.72527389 0.17085277 0.60581798 0.72527389 0.82914723 0.33109187 0.27472611 0.82914723 0.39418202 0.27472611 0.17085277 0.88462096 0.27130768 0.66259481 0.84407137 0.27130768 0.33740519 0.11537904 0.72869232 0.33740519 0.15592863 0.72869232 0.66259481 0.01269895 0.36906703 0.33987569 0.61823402 0.36906703 0.66012431 0.98730105 0.63093297 0.66012431 0.38176598 0.63093297 0.33987569 0.65271260 0.00000000 0.84976458 0.34728740 0.00000000 0.15023542 0.10031034 0.00000000 0.21776646 0.89968966 0.00000000 0.78223354 0.06083318 0.00000000 0.34920832 0.93916682 0.00000000 0.65079168 0.58143432 0.00000000 0.75709523 0.41856568 0.00000000 0.24290477 0.50615941 0.00000000 0.79584770 0.49384059 0.00000000 0.20415230 0.09375315 0.30265451 0.72607901 0.60359234 0.30265451 0.27392099 0.90624685 0.69734549 0.27392099 0.39640766 0.69734549 0.72607901 0.05625247 0.24840239 0.61987352 0.69534514 0.24840239 0.38012648 0.94374753 0.75159761 0.38012648 0.30465486 0.75159761 0.61987352 0.71553071 0.72354479 0.13428049 0.56092449 0.72354479 0.86571951 0.28446929 0.27645521 0.86571951 0.43907551 0.27645521 0.13428049 0.64801528 0.78437587 0.26276301 0.56760885 0.78437587 0.73723699 0.35198472 0.21562413 0.73723699 0.43239115 0.21562413 0.26276301 0.94851952 0.22054713 0.61946629 0.83093336 0.22054713 0.38053371 0.05148048 0.77945287 0.38053371 0.16906664 0.77945287 0.61946629 0.90933807 0.18387290 0.72045919 0.90678902 0.18387290 0.27954081 0.09066193 0.81612710 0.27954081 0.09321098 0.81612710 0.72045919 0.07936180 0.24709049 0.32884438 0.67354771 0.24709049 0.67115562 0.92063820 0.75290951 0.67115562 0.32645229 0.75290951 0.32884438 0.95489700 0.39286467 0.28976612 0.65223833 0.39286467 0.71023388 0.04510300 0.60713533 0.71023388 0.34776167 0.60713533 0.28976612 0.69969838 0.00000000 0.81809267 0.30030162 0.00000000 0.18190733 0.65691635 0.00000000 0.95478954 0.34308365 0.00000000 0.04521046 position of ions in cartesian coordinates (Angst): 13.22689792 0.00000000 3.89649424 5.49914284 0.00000000 5.36320978 2.90711966 0.00000000 8.55807090 15.81892110 0.00000000 0.70163312 22.64824112 4.95381919 7.81329938 15.65995028 4.95381919 1.33701924 5.86887496 3.04854534 1.39171194 12.85716580 3.04854534 7.86799208 9.36302038 0.00000000 4.62985201 0.00000000 0.00000000 0.00000000 4.46748272 4.00118226 4.65719836 14.25855804 4.00118226 4.60250566 19.36669726 3.98737755 2.22528820 18.94149414 3.98737755 6.92503042 9.15041882 4.01498698 6.97972312 9.57562194 4.01498698 2.27998090 21.05732585 5.29708182 4.72171605 17.25086555 5.29708182 4.42860257 7.45979023 2.70528271 4.48329527 11.26625053 2.70528271 4.77640875 16.78870021 2.69052491 9.12391106 21.51949119 2.69052491 0.02640756 11.72841587 5.31183962 0.08110026 6.99762489 5.31183962 9.17860376 3.90196390 0.00000000 2.42685573 14.82407686 0.00000000 6.83284829 2.06359752 0.00000000 5.43696581 16.66244324 0.00000000 3.82273821 23.03928363 6.26264816 1.16706584 15.26890777 6.26264816 7.98325278 5.47783245 1.73971637 8.03794548 13.24820831 1.73971637 1.22175854 20.18404284 3.76847599 8.50265705 18.12414837 3.76847599 0.64766157 8.33307324 4.23388854 0.70235427 10.39296771 4.23388854 8.55734975 20.66534971 4.20536508 3.82270876 17.64284188 4.20536508 5.32760986 7.85176637 3.79699945 5.38230256 10.87427420 3.79699945 3.87740146 20.48983527 5.08715275 6.06764707 17.81835613 5.08715275 3.08267155 8.02728081 2.91521178 3.13736425 10.69875995 2.91521178 6.12233977 20.60103555 6.60978161 4.15703358 17.70715585 6.60978161 4.99328504 7.91608053 1.39258292 5.04797774 10.80996023 1.39258292 4.21172628 20.14499641 1.36415844 8.92204684 18.16319519 1.36415844 0.22827178 8.37211967 6.63820609 0.28296448 10.35392089 6.63820609 8.97673954 21.00126827 2.94288084 1.40507443 17.30692293 2.94288084 7.74524420 7.51584781 5.05948369 7.79993689 11.21019315 5.05948369 1.45976712 22.54192457 5.38850083 4.82731520 15.76626683 5.38850083 4.32300342 5.97519151 2.61386370 4.37769612 12.75084925 2.61386370 4.88200790 3.40603518 2.64301696 0.12641253 15.32000578 2.64301696 9.13329149 25.11108090 5.35934757 9.07859879 13.19711030 5.35934757 0.07171983 0.81495060 0.00000000 2.27947312 17.91109016 0.00000000 6.98023090 9.81677491 0.00000000 6.62347263 8.90926585 0.00000000 2.63623139 3.54048055 2.76422309 6.07370586 15.18556021 2.76422309 3.18599816 24.97663553 5.23814144 3.13130546 13.33155587 5.23814144 6.01901316 20.05360231 5.80390605 1.48789891 18.25458909 5.80390605 7.66241971 8.46351377 2.19845848 7.71711241 10.26252699 2.19845848 1.54259161 19.41192086 2.17110296 6.09630686 18.89627073 2.17110296 3.05401176 9.10519522 5.83126157 3.10870446 9.62084535 5.83126157 6.15099956 3.57126490 2.95340891 3.16275138 15.15477586 2.95340891 6.09695264 24.94585118 5.04895562 6.04225994 13.36234022 5.04895562 3.10805868 12.05402461 0.00000000 7.89012311 6.67201615 0.00000000 1.36958091 1.77786017 0.00000000 2.02930095 16.94818059 0.00000000 7.23040307 0.89228380 0.00000000 3.26510971 17.83375696 0.00000000 5.99459431 10.73757774 0.00000000 7.02969248 7.98846302 0.00000000 2.23001154 9.23035674 0.00000000 7.40100182 9.49568402 0.00000000 1.85870220 4.17759800 2.42195172 6.77589095 14.54844276 2.42195172 2.48381307 24.33951808 5.58041281 2.42912037 13.96867332 5.58041281 6.72119825 3.00299101 1.98780647 5.78791144 15.72304975 1.98780647 3.47179258 25.51412507 6.01455806 3.41709988 12.79406633 6.01455806 5.73321874 20.98095283 5.79006916 1.14024469 17.32723837 5.79006916 8.01007393 7.53616325 2.21229537 8.06476663 11.18987771 2.21229537 1.19493739 20.14446204 6.27686164 2.34806709 18.16372936 6.27686164 6.80225153 8.37265404 1.72550289 6.85694423 10.35338672 1.72550289 2.40275979 20.20311448 1.76489853 5.68801856 18.10507712 1.76489853 3.46230006 8.31400160 6.23746600 3.51699276 10.41203896 6.23746600 5.74271126 18.99031625 1.47141797 6.64052176 19.31787495 1.47141797 2.50979686 9.52679983 6.53094656 2.56448956 9.19924113 6.53094656 6.69521446 3.69182940 1.97730817 3.05877733 15.03421136 1.97730817 6.20092669 24.82528668 6.02505636 6.14623399 13.48290472 6.02505636 3.00408463 22.29743284 3.14384630 2.58890607 16.01075856 3.14384630 6.56141255 6.21968324 4.85851823 6.61610525 12.50635752 4.85851823 2.64359877 13.00122186 0.00000000 7.58824659 5.72481890 0.00000000 1.67145743 12.04643017 0.00000000 8.87365152 6.67961059 0.00000000 0.38605250 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 26685 k-point 2 : 0.5000 0.0000-0.0000 plane waves: 26678 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 26642 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 26648 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 26682 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 26630 maximum and minimum number of plane-waves per node : 26685 26630 maximum number of plane-waves: 26685 maximum index in each direction: IXMAX= 31 IYMAX= 20 IZMAX= 15 IXMIN= -32 IYMIN= -21 IZMIN= -15 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 128 to avoid them WARNING: aliasing errors must be expected set NGY to 84 to avoid them WARNING: aliasing errors must be expected set NGZ to 64 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 237961. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 155430. kBytes fftplans : 3754. kBytes grid : 18493. kBytes one-center: 1054. kBytes wavefun : 29230. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 63 NGY = 41 NGZ = 31 (NGX =192 NGY =128 NGZ = 96) gives a total of 80073 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 augmentation-charges 392 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.156 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3581252E+04 (-0.2511581E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -12668.46459809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1787.29004792 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02212181 eigenvalues EBANDS = -1447.97510331 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3581.25174900 eV energy without entropy = 3581.27387081 energy(sigma->0) = 3581.26280991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4038445E+04 (-0.3959154E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -12668.46459809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1787.29004792 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5486.44239530 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.19342117 eV energy without entropy = -457.19342117 energy(sigma->0) = -457.19342117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.2882099E+03 (-0.2870913E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -12668.46459809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1787.29004792 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5774.65232276 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -745.40334864 eV energy without entropy = -745.40334864 energy(sigma->0) = -745.40334864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) :-0.5995142E+01 (-0.5981613E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -12668.46459809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1787.29004792 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5780.64746427 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.39849015 eV energy without entropy = -751.39849015 energy(sigma->0) = -751.39849015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.3151379E+00 (-0.3150407E+00) number of electron 559.9999075 magnetization augmentation part 42.3037035 magnetization Broyden mixing: rms(total) = 0.12840E+02 rms(broyden)= 0.12837E+02 rms(prec ) = 0.13352E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -12668.46459809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1787.29004792 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5780.96260218 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.71362806 eV energy without entropy = -751.71362806 energy(sigma->0) = -751.71362806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.7573925E+02 (-0.3049560E+02) number of electron 559.9999215 magnetization augmentation part 35.2547922 magnetization Broyden mixing: rms(total) = 0.68723E+01 rms(broyden)= 0.68715E+01 rms(prec ) = 0.69200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6737 1.6737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13490.00447629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.38581807 PAW double counting = 41766.14432528 -41404.99970011 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4920.56906936 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.97437392 eV energy without entropy = -675.97437392 energy(sigma->0) = -675.97437392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4347452E+00 (-0.2133410E+01) number of electron 559.9999219 magnetization augmentation part 34.8288431 magnetization Broyden mixing: rms(total) = 0.15942E+01 rms(broyden)= 0.15941E+01 rms(prec ) = 0.16348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 1.1177 1.8494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13659.12310809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.98205055 PAW double counting = 59717.85514904 -59359.24104790 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4761.95089120 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.40911912 eV energy without entropy = -676.40911912 energy(sigma->0) = -676.40911912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.9057265E-01 (-0.1316552E+00) number of electron 559.9999211 magnetization augmentation part 35.1155153 magnetization Broyden mixing: rms(total) = 0.37219E+00 rms(broyden)= 0.37217E+00 rms(prec ) = 0.40481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 1.0832 1.3156 2.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13674.59758288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.45819419 PAW double counting = 64384.27481029 -64026.52724713 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4746.99544941 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.31854646 eV energy without entropy = -676.31854646 energy(sigma->0) = -676.31854646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2914371E-01 (-0.1957793E-01) number of electron 559.9999213 magnetization augmentation part 35.0322065 magnetization Broyden mixing: rms(total) = 0.10000E+00 rms(broyden)= 0.99987E-01 rms(prec ) = 0.11806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 2.3039 1.0813 1.0813 1.7301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13709.25668616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.02553186 PAW double counting = 65756.43662257 -65399.49963761 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4714.12224933 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.34769017 eV energy without entropy = -676.34769017 energy(sigma->0) = -676.34769017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.1379288E-01 (-0.4360140E-02) number of electron 559.9999213 magnetization augmentation part 35.0059346 magnetization Broyden mixing: rms(total) = 0.51280E-01 rms(broyden)= 0.51271E-01 rms(prec ) = 0.59729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 2.1861 2.1861 1.1311 1.1311 0.8907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13718.83809005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.67450677 PAW double counting = 65879.17505575 -65522.24475852 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4705.19692548 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.36148305 eV energy without entropy = -676.36148305 energy(sigma->0) = -676.36148305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2215788E-02 (-0.8425417E-03) number of electron 559.9999213 magnetization augmentation part 35.0156408 magnetization Broyden mixing: rms(total) = 0.21599E-01 rms(broyden)= 0.21590E-01 rms(prec ) = 0.28461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 2.5703 2.2847 1.3209 1.0732 1.0562 1.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13720.85259547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.76764113 PAW double counting = 65772.72825460 -65415.69449492 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4703.38123266 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.36369884 eV energy without entropy = -676.36369884 energy(sigma->0) = -676.36369884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2508267E-03 (-0.2937421E-03) number of electron 559.9999213 magnetization augmentation part 35.0144793 magnetization Broyden mixing: rms(total) = 0.82418E-02 rms(broyden)= 0.82272E-02 rms(prec ) = 0.12011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5552 2.7246 2.3557 1.6651 1.0430 1.0430 1.0276 1.0276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13723.99511128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.94586741 PAW double counting = 65780.75149250 -65423.67764675 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4700.45728003 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.36394967 eV energy without entropy = -676.36394967 energy(sigma->0) = -676.36394967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4728198E-04 (-0.1063115E-03) number of electron 559.9999213 magnetization augmentation part 35.0157599 magnetization Broyden mixing: rms(total) = 0.45663E-02 rms(broyden)= 0.45435E-02 rms(prec ) = 0.63161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5649 3.0546 2.3705 1.8329 0.9453 1.0900 1.0900 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13724.81002949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.96982743 PAW double counting = 65784.79378191 -65427.69344602 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4699.69276469 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.36390238 eV energy without entropy = -676.36390238 energy(sigma->0) = -676.36390238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.3789092E-04 (-0.2745773E-04) number of electron 559.9999213 magnetization augmentation part 35.0157599 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.71360939 Ewald energy TEWEN = -21416.52299706 -Hartree energ DENC = -13725.19139536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.97815198 PAW double counting = 65786.71490443 -65429.61041794 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4699.32383608 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.36386449 eV energy without entropy = -676.36386449 energy(sigma->0) = -676.36386449 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1623 2 -35.1623 3 -34.8904 4 -34.8904 5 -34.6587 6 -34.6587 7 -34.6587 8 -34.6587 9 -38.6917 10 -39.5484 11 -38.6818 12 -38.6818 13 -38.6361 14 -38.6361 15 -38.6361 16 -38.6361 17 -94.8317 18 -94.8317 19 -94.8317 20 -94.8317 21 -94.6509 22 -94.6510 23 -94.6509 24 -94.6510 25 -93.7297 26 -93.7297 27 -93.5751 28 -93.5751 29 -93.0781 30 -93.0781 31 -93.0781 32 -93.0781 33 -74.2659 34 -74.2659 35 -74.2659 36 -74.2659 37 -74.3523 38 -74.3524 39 -74.3523 40 -74.3524 41 -74.4139 42 -74.4139 43 -74.4139 44 -74.4139 45 -74.5657 46 -74.5657 47 -74.5657 48 -74.5657 49 -74.4346 50 -74.4347 51 -74.4346 52 -74.4347 53 -74.3702 54 -74.3702 55 -74.3702 56 -74.3702 57 -74.4938 58 -74.4938 59 -74.4938 60 -74.4938 61 -74.0398 62 -74.0398 63 -74.0398 64 -74.0398 65 -75.6140 66 -75.6140 67 -74.6203 68 -74.6203 69 -74.9917 70 -74.9917 71 -74.9917 72 -74.9917 73 -74.5740 74 -74.5740 75 -74.5740 76 -74.5740 77 -74.8323 78 -74.8322 79 -74.8323 80 -74.8322 81 -74.7986 82 -74.7986 83 -74.7986 84 -74.7986 85 -74.8116 86 -74.8116 87 -38.7848 88 -38.7848 89 -39.1113 90 -39.1113 91 -37.5733 92 -37.5733 93 -38.6559 94 -38.6559 95 -38.0068 96 -38.0069 97 -38.0068 98 -38.0069 99 -38.5627 100 -38.5626 101 -38.5627 102 -38.5626 103 -37.8903 104 -37.8901 105 -37.8903 106 -37.8901 107 -38.2028 108 -38.2027 109 -38.2028 110 -38.2027 111 -38.4647 112 -38.4646 113 -38.4647 114 -38.4646 115 -38.4199 116 -38.4201 117 -38.4199 118 -38.4201 119 -38.2851 120 -38.2853 121 -38.2851 122 -38.2853 123 -37.9558 124 -37.9558 125 -37.9558 126 -37.9558 127 -38.2289 128 -38.2289 129 -38.3429 130 -38.3429 E-fermi : -0.0583 XC(G=0): -8.7342 alpha+bet : -8.0286 Fermi energy: -0.0582746022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8925 2.00000 2 -27.8925 2.00000 3 -27.6346 2.00000 4 -27.6345 2.00000 5 -27.4017 2.00000 6 -27.4016 2.00000 7 -27.3937 2.00000 8 -27.3936 2.00000 9 -23.3547 2.00000 10 -23.3444 2.00000 11 -23.2910 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4.42860 -0.018857 0.053283 0.024204 7.45979 2.70528 4.48330 -0.018857 -0.053283 0.024204 11.26625 2.70528 4.77641 0.018857 -0.053283 -0.024204 16.78870 2.69052 9.12391 0.009342 -0.021566 0.036616 21.51949 2.69052 0.02641 -0.009342 -0.021566 -0.036616 11.72842 5.31184 0.08110 -0.009342 0.021566 -0.036616 6.99762 5.31184 9.17860 0.009342 0.021566 0.036616 3.90196 0.00000 2.42686 0.008093 0.000000 0.007652 14.82408 0.00000 6.83285 -0.008093 0.000000 -0.007652 2.06360 0.00000 5.43697 -0.017309 0.000000 -0.003309 16.66244 0.00000 3.82274 0.017309 0.000000 0.003309 23.03928 6.26265 1.16707 0.005304 -0.006425 0.003953 15.26891 6.26265 7.98325 -0.005304 -0.006425 -0.003953 5.47783 1.73972 8.03795 -0.005304 0.006425 -0.003953 13.24821 1.73972 1.22176 0.005304 0.006425 0.003953 20.18404 3.76848 8.50266 0.016056 -0.010795 0.024501 18.12415 3.76848 0.64766 -0.016056 -0.010795 -0.024501 8.33307 4.23389 0.70235 -0.016056 0.010795 -0.024501 10.39297 4.23389 8.55735 0.016056 0.010795 0.024501 20.66535 4.20537 3.82271 -0.005221 -0.035125 -0.039968 17.64284 4.20537 5.32761 0.005221 -0.035125 0.039968 7.85177 3.79700 5.38230 0.005221 0.035125 0.039968 10.87427 3.79700 3.87740 -0.005221 0.035125 -0.039968 20.48984 5.08715 6.06765 -0.000039 0.003168 0.031588 17.81836 5.08715 3.08267 0.000039 0.003168 -0.031588 8.02728 2.91521 3.13736 0.000039 -0.003168 -0.031588 10.69876 2.91521 6.12234 -0.000039 -0.003168 0.031588 20.60104 6.60978 4.15703 0.019877 -0.024538 0.011698 17.70716 6.60978 4.99329 -0.019877 -0.024538 -0.011698 7.91608 1.39258 5.04798 -0.019877 0.024538 -0.011698 10.80996 1.39258 4.21173 0.019877 0.024538 0.011698 20.14500 1.36416 8.92205 0.006327 0.023497 0.016954 18.16320 1.36416 0.22827 -0.006327 0.023497 -0.016954 8.37212 6.63821 0.28296 -0.006327 -0.023497 -0.016954 10.35392 6.63821 8.97674 0.006327 -0.023497 0.016954 21.00127 2.94288 1.40507 0.005210 0.016449 0.004225 17.30692 2.94288 7.74524 -0.005210 0.016449 -0.004225 7.51585 5.05948 7.79994 -0.005210 -0.016449 -0.004225 11.21019 5.05948 1.45977 0.005210 -0.016449 0.004225 22.54192 5.38850 4.82732 -0.022715 0.001356 0.012504 15.76627 5.38850 4.32300 0.022715 0.001356 -0.012504 5.97519 2.61386 4.37770 0.022715 -0.001356 -0.012504 12.75085 2.61386 4.88201 -0.022715 -0.001356 0.012504 3.40604 2.64302 0.12641 -0.040223 0.017072 -0.004208 15.32001 2.64302 9.13329 0.040223 0.017072 0.004208 25.11108 5.35935 9.07860 0.040223 -0.017072 0.004208 13.19711 5.35935 0.07172 -0.040223 -0.017072 -0.004208 0.81495 0.00000 2.27947 0.035233 0.000000 0.034961 17.91109 0.00000 6.98023 -0.035233 0.000000 -0.034961 9.81677 0.00000 6.62347 0.035887 0.000000 0.028867 8.90927 0.00000 2.63623 -0.035887 0.000000 -0.028867 3.54048 2.76422 6.07371 0.004318 0.014473 -0.009239 15.18556 2.76422 3.18600 -0.004318 0.014473 0.009239 24.97664 5.23814 3.13131 -0.004318 -0.014473 0.009239 13.33156 5.23814 6.01901 0.004318 -0.014473 -0.009239 20.05360 5.80391 1.48790 0.000480 -0.019250 -0.017404 18.25459 5.80391 7.66242 -0.000480 -0.019250 0.017404 8.46351 2.19846 7.71711 -0.000480 0.019250 0.017404 10.26253 2.19846 1.54259 0.000480 0.019250 -0.017404 19.41192 2.17110 6.09631 -0.012073 0.033486 0.013039 18.89627 2.17110 3.05401 0.012073 0.033486 -0.013039 9.10520 5.83126 3.10870 0.012073 -0.033486 -0.013039 9.62085 5.83126 6.15100 -0.012073 -0.033486 0.013039 3.57126 2.95341 3.16275 -0.012825 0.040206 0.000042 15.15478 2.95341 6.09695 0.012825 0.040206 -0.000042 24.94585 5.04896 6.04226 0.012825 -0.040206 -0.000042 13.36234 5.04896 3.10806 -0.012825 -0.040206 0.000042 12.05402 0.00000 7.89012 0.028096 0.000000 -0.007122 6.67202 0.00000 1.36958 -0.028096 0.000000 0.007122 1.77786 0.00000 2.02930 0.000324 0.000000 0.040492 16.94818 0.00000 7.23040 -0.000324 0.000000 -0.040492 0.89228 0.00000 3.26511 0.008830 0.000000 -0.001402 17.83376 0.00000 5.99459 -0.008830 0.000000 0.001402 10.73758 0.00000 7.02969 -0.031620 0.000000 -0.000997 7.98846 0.00000 2.23001 0.031620 0.000000 0.000997 9.23036 0.00000 7.40100 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1.76490 3.46230 -0.005236 -0.012098 -0.004313 8.31400 6.23747 3.51699 -0.005236 0.012098 -0.004313 10.41204 6.23747 5.74271 0.005236 0.012098 0.004313 18.99032 1.47142 6.64052 -0.004123 -0.025642 0.003883 19.31787 1.47142 2.50980 0.004123 -0.025642 -0.003883 9.52680 6.53095 2.56449 0.004123 0.025642 -0.003883 9.19924 6.53095 6.69521 -0.004123 0.025642 0.003883 3.69183 1.97731 3.05878 -0.000686 -0.012942 -0.012554 15.03421 1.97731 6.20093 0.000686 -0.012942 0.012554 24.82529 6.02506 6.14623 0.000686 0.012942 0.012554 13.48290 6.02506 3.00408 -0.000686 0.012942 -0.012554 22.29743 3.14385 2.58891 0.016432 -0.008117 -0.005109 16.01076 3.14385 6.56141 -0.016432 -0.008117 0.005109 6.21968 4.85852 6.61611 -0.016432 0.008117 0.005109 12.50636 4.85852 2.64360 0.016432 0.008117 -0.005109 13.00122 0.00000 7.58825 -0.020260 0.000000 0.018502 5.72482 0.00000 1.67146 0.020260 0.000000 -0.018502 12.04643 0.00000 8.87365 -0.004141 0.000000 -0.005544 6.67961 0.00000 0.38605 0.004141 0.000000 0.005544 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3638644924 eV energy without entropy= -676.3638644923 energy(sigma->0) = -676.36386449 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1579664E+00 (-0.4585711E+00) number of electron 559.9999290 magnetization augmentation part 34.8704362 magnetization free energy = -0.676521868734E+03 energy without entropy= -0.676521868734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1339574E+00 (-0.4567658E-01) number of electron 559.9999286 magnetization augmentation part 35.1270891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 1.2997 free energy = -0.676387911321E+03 energy without entropy= -0.676387911321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1308981E-01 (-0.5138866E-02) number of electron 559.9999286 magnetization augmentation part 35.1322910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 1.0735 1.5933 free energy = -0.676374821513E+03 energy without entropy= -0.676374821513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.9103971E-03 (-0.5969368E-03) number of electron 559.9999286 magnetization augmentation part 35.0954911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 2.0722 1.1050 1.1050 free energy = -0.676373911115E+03 energy without entropy= -0.676373911115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6336 total energy-change (2. order) :-0.1058843E-03 (-0.8066797E-04) number of electron 559.9999286 magnetization augmentation part 35.0918252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 1.7287 1.7287 1.0131 1.0131 free energy = -0.676374017000E+03 energy without entropy= -0.676374017000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4310097E-04 (-0.1221228E-04) number of electron 559.9999286 magnetization augmentation part 35.0918252 magnetization free energy = -0.676374060101E+03 energy without entropy= -0.676374060101E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1214 2 -35.1214 3 -34.8428 4 -34.8428 5 -34.5951 6 -34.5951 7 -34.5951 8 -34.5951 9 -38.6569 10 -39.4943 11 -38.6045 12 -38.6044 13 -38.5372 14 -38.5372 15 -38.5372 16 -38.5372 17 -94.7848 18 -94.7847 19 -94.7848 20 -94.7847 21 -94.5918 22 -94.5919 23 -94.5918 24 -94.5919 25 -93.6979 26 -93.6979 27 -93.5482 28 -93.5482 29 -93.0412 30 -93.0412 31 -93.0412 32 -93.0412 33 -74.2189 34 -74.2190 35 -74.2189 36 -74.2190 37 -74.2792 38 -74.2793 39 -74.2792 40 -74.2793 41 -74.3421 42 -74.3421 43 -74.3421 44 -74.3421 45 -74.5684 46 -74.5684 47 -74.5684 48 -74.5684 49 -74.4128 50 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E-fermi : 0.0096 XC(G=0): -8.7635 alpha+bet : -8.0843 Fermi energy: 0.0095895346 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8525 2.00000 2 -27.8524 2.00000 3 -27.5878 2.00000 4 -27.5878 2.00000 5 -27.3393 2.00000 6 -27.3392 2.00000 7 -27.3310 2.00000 8 -27.3309 2.00000 9 -23.3657 2.00000 10 -23.3549 2.00000 11 -23.3014 2.00000 12 -23.2982 2.00000 13 -23.1527 2.00000 14 -23.1435 2.00000 15 -23.0933 2.00000 16 -23.0857 2.00000 17 -20.2893 2.00000 18 -20.2773 2.00000 19 -19.6891 2.00000 20 -19.6630 2.00000 21 -19.6331 2.00000 22 -19.6326 2.00000 23 -19.5451 2.00000 24 -19.5422 2.00000 25 -19.5003 2.00000 26 -19.4773 2.00000 27 -19.4668 2.00000 28 -19.4390 2.00000 29 -19.4348 2.00000 30 -19.3930 2.00000 31 -19.3811 2.00000 32 -19.3649 2.00000 33 -19.3588 2.00000 34 -19.3532 2.00000 35 -19.3388 2.00000 36 -19.3150 2.00000 37 -19.1729 2.00000 38 -19.1225 2.00000 39 -19.0931 2.00000 40 -19.0798 2.00000 41 -19.0577 2.00000 42 -19.0539 2.00000 43 -19.0392 2.00000 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-0.035273 20.00650 5.78946 1.47357 -0.058979 0.038109 0.021229 18.20849 5.78946 7.63667 0.058979 0.038109 -0.021229 8.44003 2.19426 7.69617 0.058979 -0.038109 -0.021229 10.23804 2.19426 1.53308 -0.058979 -0.038109 0.021229 19.36337 2.16766 6.07331 0.014158 -0.008160 -0.007789 18.85161 2.16766 3.03693 -0.014158 -0.008160 0.007789 9.08315 5.81606 3.09643 -0.014158 0.008160 0.007789 9.59491 5.81606 6.13282 0.014158 0.008160 -0.007789 3.56079 2.94846 3.15378 0.127423 -0.035501 0.056825 15.11727 2.94846 6.07548 -0.127423 -0.035501 -0.056825 24.88573 5.03526 6.01597 -0.127423 0.035501 -0.056825 13.32925 5.03526 3.09427 0.127423 0.035501 0.056825 12.02352 0.00000 7.86580 -0.127876 -0.000000 -0.029849 6.65454 0.00000 1.36345 0.127876 -0.000000 0.029849 1.77274 0.00000 2.02575 0.145105 -0.000000 0.000939 16.90533 0.00000 7.20350 -0.145105 -0.000000 -0.000939 0.88900 0.00000 3.25718 0.022638 -0.000000 0.176442 17.78907 0.00000 5.97207 -0.022638 -0.000000 -0.176442 10.70768 0.00000 7.00828 0.169991 -0.000000 0.080787 7.97039 0.00000 2.22097 -0.169991 -0.000000 -0.080787 9.20654 0.00000 7.37807 -0.080334 -0.000000 0.114736 9.47153 0.00000 1.85118 0.080334 -0.000000 -0.114736 4.16408 2.41562 6.75861 0.043504 -0.028377 0.061024 14.51399 2.41562 2.47065 -0.043504 -0.028377 -0.061024 24.28245 5.56810 2.41114 -0.043504 0.028377 -0.061024 13.93254 5.56810 6.69910 0.043504 0.028377 0.061024 2.99268 1.98347 5.77259 -0.054536 -0.041665 -0.040757 15.68538 1.98347 3.45666 0.054536 -0.041665 0.040757 25.45384 6.00025 3.39715 0.054536 0.041665 0.040757 12.76114 6.00025 5.71309 -0.054536 0.041665 -0.040757 20.93191 5.77661 1.12643 0.074166 -0.008469 -0.053738 17.28308 5.77661 7.98381 -0.074166 -0.008469 0.053738 7.51462 2.20711 8.04331 -0.074166 0.008469 0.053738 11.16345 2.20711 1.18594 0.074166 0.008469 -0.053738 20.09888 6.26370 2.33344 0.031951 0.010559 -0.011137 18.11611 6.26370 6.77680 -0.031951 0.010559 0.011137 8.34765 1.72001 6.83630 -0.031951 -0.010559 0.011137 10.33042 1.72001 2.39295 0.031951 -0.010559 -0.011137 20.15378 1.76020 5.66513 0.015189 -0.002058 -0.007453 18.06121 1.76020 3.44511 -0.015189 -0.002058 0.007453 8.29275 6.22351 3.50461 -0.015189 0.002058 0.007453 10.38532 6.22351 5.72464 0.015189 0.002058 -0.007453 18.94285 1.46676 6.61607 -0.022373 -0.023520 0.017701 19.27213 1.46676 2.49417 0.022373 -0.023520 -0.017701 9.50367 6.51696 2.55368 0.022373 0.023520 -0.017701 9.17439 6.51696 6.67557 -0.022373 0.023520 0.017701 3.68172 1.97208 3.04937 0.007152 0.002465 -0.006789 14.99635 1.97208 6.17988 -0.007152 0.002465 0.006789 24.76481 6.01164 6.12038 -0.007152 -0.002465 0.006789 13.45018 6.01164 2.98987 0.007152 -0.002465 -0.006789 22.24535 3.13613 2.57154 -0.142695 0.040654 -0.087490 15.96963 3.13613 6.53870 0.142695 0.040654 0.087490 6.20117 4.84759 6.59820 0.142695 -0.040654 0.087490 12.47689 4.84759 2.63105 -0.142695 -0.040654 -0.087490 12.96635 0.00000 7.56537 0.140247 -0.000000 -0.029506 5.71171 0.00000 1.66389 -0.140247 -0.000000 0.029506 12.01390 0.00000 8.84718 -0.002373 -0.000000 0.085854 6.66417 0.00000 0.38208 0.002373 -0.000000 -0.085854 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3740601007 eV energy without entropy= -676.3740601007 energy(sigma->0) = -676.37406010 d Force =-0.4545278E-02[-0.151E-01, 0.599E-02] d Energy = 0.1019561E-01-0.147E-01 d Force =-0.3091310E+01[-0.316E+01,-0.302E+01] d Ewald = 0.4601242E+02-0.491E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.010196 1 .order -0.010909 -0.050287 0.028470 (g-gl).g = 0.503E-01 g.g = 0.503E-01 gl.gl = 0.000E+00 g(Force) = 0.600E-02 g(Stress)= 0.443E-01 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.62579 (harmonic = 0.63851) maximal distance =0.00160861 next E = -676.379424 (d E = -0.01556) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2615474E-01 (-0.6426837E-01) number of electron 559.9999256 magnetization augmentation part 35.1431973 magnetization free energy = -0.676400171742E+03 energy without entropy= -0.676400171742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1849691E-01 (-0.6340747E-02) number of electron 559.9999258 magnetization augmentation part 35.0455570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 1.3047 free energy = -0.676381674828E+03 energy without entropy= -0.676381674828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1821089E-02 (-0.7203228E-03) number of electron 559.9999258 magnetization augmentation part 35.0432663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 1.0913 1.6351 free energy = -0.676379853739E+03 energy without entropy= -0.676379853739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1718952E-03 (-0.8700768E-04) number of electron 559.9999258 magnetization augmentation part 35.0573393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 2.1420 1.1110 1.1110 free energy = -0.676379681844E+03 energy without entropy= -0.676379681844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3124175E-04 (-0.9606669E-05) number of electron 559.9999258 magnetization augmentation part 35.0573393 magnetization free energy = -0.676379650603E+03 energy without entropy= -0.676379650603E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1375 2 -35.1375 3 -34.8602 4 -34.8602 5 -34.6154 6 -34.6154 7 -34.6154 8 -34.6154 9 -38.6744 10 -39.5170 11 -38.6341 12 -38.6341 13 -38.5740 14 -38.5740 15 -38.5740 16 -38.5740 17 -94.8027 18 -94.8026 19 -94.8027 20 -94.8026 21 -94.6137 22 -94.6137 23 -94.6137 24 -94.6137 25 -93.7105 26 -93.7105 27 -93.5598 28 -93.5598 29 -93.0552 30 -93.0551 31 -93.0552 32 -93.0551 33 -74.2361 34 -74.2361 35 -74.2361 36 -74.2361 37 -74.3063 38 -74.3063 39 -74.3063 40 -74.3063 41 -74.3691 42 -74.3691 43 -74.3691 44 -74.3691 45 -74.5678 46 -74.5678 47 -74.5678 48 -74.5678 49 -74.4204 50 -74.4205 51 -74.4204 52 -74.4205 53 -74.3202 54 -74.3202 55 -74.3202 56 -74.3202 57 -74.4754 58 -74.4754 59 -74.4754 60 -74.4754 61 -74.0032 62 -74.0032 63 -74.0032 64 -74.0032 65 -75.5965 66 -75.5965 67 -74.6087 68 -74.6087 69 -74.9631 70 -74.9631 71 -74.9631 72 -74.9631 73 -74.5434 74 -74.5434 75 -74.5434 76 -74.5434 77 -74.8030 78 -74.8029 79 -74.8030 80 -74.8029 81 -74.7673 82 -74.7672 83 -74.7673 84 -74.7672 85 -74.7864 86 -74.7864 87 -38.7972 88 -38.7972 89 -39.1276 90 -39.1276 91 -37.5991 92 -37.5991 93 -38.6737 94 -38.6737 95 -37.9972 96 -37.9973 97 -37.9972 98 -37.9973 99 -38.5529 100 -38.5528 101 -38.5529 102 -38.5528 103 -37.8774 104 -37.8772 105 -37.8774 106 -37.8772 107 -38.1796 108 -38.1795 109 -38.1796 110 -38.1795 111 -38.4427 112 -38.4427 113 -38.4427 114 -38.4427 115 -38.4015 116 -38.4017 117 -38.4015 118 -38.4017 119 -38.2565 120 -38.2566 121 -38.2565 122 -38.2566 123 -37.9509 124 -37.9509 125 -37.9509 126 -37.9509 127 -38.2424 128 -38.2424 129 -38.3367 130 -38.3367 E-fermi : 0.0832 XC(G=0): -8.7527 alpha+bet : -8.0634 Fermi energy: 0.0832442358 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8697 2.00000 2 -27.8696 2.00000 3 -27.6062 2.00000 4 -27.6062 2.00000 5 -27.3603 2.00000 6 -27.3602 2.00000 7 -27.3522 2.00000 8 -27.3521 2.00000 9 -23.3616 2.00000 10 -23.3510 2.00000 11 -23.2976 2.00000 12 -23.2945 2.00000 13 -23.1429 2.00000 14 -23.1338 2.00000 15 -23.0837 2.00000 16 -23.0763 2.00000 17 -20.2868 2.00000 18 -20.2748 2.00000 19 -19.6852 2.00000 20 -19.6596 2.00000 21 -19.6385 2.00000 22 -19.6379 2.00000 23 -19.5528 2.00000 24 -19.5488 2.00000 25 -19.5126 2.00000 26 -19.4901 2.00000 27 -19.4752 2.00000 28 -19.4473 2.00000 29 -19.4472 2.00000 30 -19.4003 2.00000 31 -19.3892 2.00000 32 -19.3750 2.00000 33 -19.3627 2.00000 34 -19.3621 2.00000 35 -19.3472 2.00000 36 -19.3214 2.00000 37 -19.1757 2.00000 38 -19.1266 2.00000 39 -19.0915 2.00000 40 -19.0873 2.00000 41 -19.0617 2.00000 42 -19.0610 2.00000 43 -19.0343 2.00000 44 -19.0249 2.00000 45 -19.0186 2.00000 46 -19.0155 2.00000 47 -19.0108 2.00000 48 -18.9979 2.00000 49 -18.9485 2.00000 50 -18.9457 2.00000 51 -18.9344 2.00000 52 -18.9342 2.00000 53 -18.9300 2.00000 54 -18.8891 2.00000 55 -18.8271 2.00000 56 -18.8207 2.00000 57 -18.8165 2.00000 58 -18.8149 2.00000 59 -18.7871 2.00000 60 -18.7657 2.00000 61 -18.7514 2.00000 62 -18.7307 2.00000 63 -13.4130 2.00000 64 -13.4108 2.00000 65 -13.1141 2.00000 66 -13.1140 2.00000 67 -12.8717 2.00000 68 -12.8688 2.00000 69 -12.7072 2.00000 70 -12.7053 2.00000 71 -11.4154 2.00000 72 -11.4150 2.00000 73 -11.3727 2.00000 74 -11.3702 2.00000 75 -11.3479 2.00000 76 -11.3478 2.00000 77 -11.1589 2.00000 78 -11.1588 2.00000 79 -11.1118 2.00000 80 -11.1068 2.00000 81 -11.1050 2.00000 82 -11.1038 2.00000 83 -10.9663 2.00000 84 -10.9590 2.00000 85 -10.9186 2.00000 86 -10.9127 2.00000 87 -10.8853 2.00000 88 -10.8830 2.00000 89 -10.8642 2.00000 90 -10.8641 2.00000 91 -10.8610 2.00000 92 -10.8595 2.00000 93 -10.8455 2.00000 94 -10.8454 2.00000 95 -9.3517 2.00000 96 -9.1512 2.00000 97 -9.1301 2.00000 98 -9.0264 2.00000 99 -8.9288 2.00000 100 -8.7321 2.00000 101 -8.6659 2.00000 102 -8.5498 2.00000 103 -8.0419 2.00000 104 -8.0157 2.00000 105 -7.6326 2.00000 106 -7.5977 2.00000 107 -7.5733 2.00000 108 -7.5689 2.00000 109 -7.5041 2.00000 110 -7.4603 2.00000 111 -7.4522 2.00000 112 -7.3770 2.00000 113 -7.3669 2.00000 114 -7.3499 2.00000 115 -7.3404 2.00000 116 -7.3237 2.00000 117 -7.3003 2.00000 118 -7.2522 2.00000 119 -7.1818 2.00000 120 -7.1739 2.00000 121 -7.1373 2.00000 122 -7.0713 2.00000 123 -6.9773 2.00000 124 -6.8922 2.00000 125 -6.8696 2.00000 126 -6.8429 2.00000 127 -6.8231 2.00000 128 -6.7396 2.00000 129 -6.6919 2.00000 130 -6.6434 2.00000 131 -6.5256 2.00000 132 -6.4959 2.00000 133 -6.4799 2.00000 134 -6.4797 2.00000 135 -6.4309 2.00000 136 -6.3728 2.00000 137 -6.3053 2.00000 138 -6.2659 2.00000 139 -6.2134 2.00000 140 -6.1331 2.00000 141 -6.1111 2.00000 142 -6.0721 2.00000 143 -5.9943 2.00000 144 -5.9868 2.00000 145 -5.8894 2.00000 146 -5.8706 2.00000 147 -5.6998 2.00000 148 -5.6474 2.00000 149 -5.2697 2.00000 150 -5.2414 2.00000 151 -5.2003 2.00000 152 -5.1446 2.00000 153 -5.0933 2.00000 154 -5.0641 2.00000 155 -4.8167 2.00000 156 -4.7290 2.00000 157 -4.7104 2.00000 158 -4.5334 2.00000 159 -4.5014 2.00000 160 -4.4551 2.00000 161 -4.4398 2.00000 162 -4.2966 2.00000 163 -4.2954 2.00000 164 -4.1653 2.00000 165 -4.1433 2.00000 166 -4.1386 2.00000 167 -3.9564 2.00000 168 -3.9352 2.00000 169 -3.6607 2.00000 170 -3.5386 2.00000 171 -3.5359 2.00000 172 -3.5134 2.00000 173 -3.4480 2.00000 174 -3.4136 2.00000 175 -3.3610 2.00000 176 -3.3547 2.00000 177 -3.3350 2.00000 178 -3.3142 2.00000 179 -3.3135 2.00000 180 -3.2946 2.00000 181 -3.2738 2.00000 182 -3.2292 2.00000 183 -3.1817 2.00000 184 -3.1659 2.00000 185 -3.1580 2.00000 186 -3.1357 2.00000 187 -3.1002 2.00000 188 -3.0301 2.00000 189 -3.0215 2.00000 190 -2.9777 2.00000 191 -2.9391 2.00000 192 -2.9031 2.00000 193 -2.8727 2.00000 194 -2.8309 2.00000 195 -2.8300 2.00000 196 -2.8256 2.00000 197 -2.7869 2.00000 198 -2.7306 2.00000 199 -2.7003 2.00000 200 -2.6792 2.00000 201 -2.6590 2.00000 202 -2.5890 2.00000 203 -2.5204 2.00000 204 -2.5032 2.00000 205 -2.4772 2.00000 206 -2.4491 2.00000 207 -2.4249 2.00000 208 -2.3966 2.00000 209 -2.3548 2.00000 210 -2.3217 2.00000 211 -2.2288 2.00000 212 -2.1931 2.00000 213 -2.1677 2.00000 214 -2.1103 2.00000 215 -2.0985 2.00000 216 -2.0723 2.00000 217 -2.0175 2.00000 218 -1.9100 2.00000 219 -1.8686 2.00000 220 -1.8146 2.00000 221 -1.7816 2.00000 222 -1.7768 2.00000 223 -1.7227 2.00000 224 -1.6769 2.00000 225 -1.6512 2.00000 226 -1.6148 2.00000 227 -1.5953 2.00000 228 -1.5669 2.00000 229 -1.5446 2.00000 230 -1.5122 2.00000 231 -1.5039 2.00000 232 -1.4976 2.00000 233 -1.4428 2.00000 234 -1.3901 2.00000 235 -1.3631 2.00000 236 -1.3517 2.00000 237 -1.3167 2.00000 238 -1.3019 2.00000 239 -1.2679 2.00000 240 -1.2049 2.00000 241 -1.1997 2.00000 242 -1.1836 2.00000 243 -1.1134 2.00000 244 -1.1113 2.00000 245 -1.1058 2.00000 246 -1.0449 2.00000 247 -1.0434 2.00000 248 -1.0267 2.00000 249 -0.9859 2.00000 250 -0.9705 2.00000 251 -0.9386 2.00000 252 -0.9303 2.00000 253 -0.8982 2.00000 254 -0.8733 2.00000 255 -0.8577 2.00000 256 -0.8499 2.00000 257 -0.8388 2.00000 258 -0.8108 2.00000 259 -0.8094 2.00000 260 -0.7956 2.00000 261 -0.7897 2.00000 262 -0.7541 2.00000 263 -0.7490 2.00000 264 -0.7435 2.00000 265 -0.7149 2.00000 266 -0.6984 2.00000 267 -0.6803 2.00000 268 -0.6686 2.00000 269 -0.6466 2.00000 270 -0.6272 2.00000 271 -0.6092 2.00000 272 -0.5994 2.00000 273 -0.5628 2.00000 274 -0.5463 2.00000 275 -0.5057 2.00000 276 -0.4782 2.00000 277 -0.4729 2.00000 278 -0.4647 2.00000 279 -0.2792 2.00000 280 -0.2655 2.00000 281 4.8157 0.00000 282 5.9332 0.00000 283 6.0663 0.00000 284 6.5814 0.00000 285 6.7099 0.00000 286 6.7507 0.00000 287 6.8075 0.00000 288 6.9414 0.00000 289 6.9663 0.00000 290 7.0545 0.00000 291 7.2109 0.00000 292 7.2282 0.00000 293 7.2640 0.00000 294 7.4091 0.00000 295 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0.011144 12.02607 0.00000 8.85708 -0.003089 -0.000000 0.051688 6.66995 0.00000 0.38356 0.003089 -0.000000 -0.051688 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3796506025 eV energy without entropy= -676.3796506025 energy(sigma->0) = -676.37965060 d Force = 0.4189071E-02[ 0.272E-02, 0.566E-02] d Energy = 0.5590502E-02-0.140E-02 d Force = 0.1176258E+01[ 0.117E+01, 0.119E+01] d Ewald =-0.1722552E+02 0.184E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.7719181E-01 (-0.3432552E+00) number of electron 559.9999295 magnetization augmentation part 34.9308978 magnetization free energy = -0.676456873658E+03 energy without entropy= -0.676456873658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5980830E-01 (-0.2388809E-01) number of electron 559.9999293 magnetization augmentation part 35.0740862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1017 1.1017 free energy = -0.676397065362E+03 energy without entropy= -0.676397065362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6367902E-02 (-0.1899552E-02) number of electron 559.9999293 magnetization augmentation part 35.0884965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 1.2271 1.3023 free energy = -0.676390697460E+03 energy without entropy= -0.676390697460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7005871E-03 (-0.4362157E-03) number of electron 559.9999293 magnetization augmentation part 35.0605605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 1.5551 1.1238 0.8674 free energy = -0.676389996873E+03 energy without entropy= -0.676389996873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2633315E-04 (-0.3147707E-04) number of electron 559.9999293 magnetization augmentation part 35.0605605 magnetization free energy = -0.676390023206E+03 energy without entropy= -0.676390023206E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0934 2 -35.0934 3 -34.8282 4 -34.8282 5 -34.5787 6 -34.5787 7 -34.5787 8 -34.5787 9 -38.5758 10 -39.4454 11 -38.5630 12 -38.5630 13 -38.5306 14 -38.5306 15 -38.5306 16 -38.5306 17 -94.7827 18 -94.7827 19 -94.7827 20 -94.7827 21 -94.6025 22 -94.6026 23 -94.6025 24 -94.6026 25 -93.7005 26 -93.7005 27 -93.5502 28 -93.5502 29 -93.0392 30 -93.0392 31 -93.0392 32 -93.0392 33 -74.2162 34 -74.2162 35 -74.2162 36 -74.2162 37 -74.3166 38 -74.3167 39 -74.3166 40 -74.3167 41 -74.3686 42 -74.3686 43 -74.3686 44 -74.3686 45 -74.5055 46 -74.5055 47 -74.5055 48 -74.5055 49 -74.3898 50 -74.3898 51 -74.3898 52 -74.3898 53 -74.3342 54 -74.3342 55 -74.3342 56 -74.3342 57 -74.4296 58 -74.4296 59 -74.4296 60 -74.4296 61 -73.9760 62 -73.9760 63 -73.9760 64 -73.9760 65 -75.5688 66 -75.5688 67 -74.5492 68 -74.5492 69 -74.9224 70 -74.9224 71 -74.9224 72 -74.9224 73 -74.5053 74 -74.5053 75 -74.5053 76 -74.5053 77 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0.00000 312 8.2751 0.00000 313 8.3414 0.00000 314 8.3606 0.00000 315 8.3963 0.00000 316 8.4044 0.00000 317 8.4137 0.00000 318 8.4452 0.00000 319 8.4838 0.00000 320 8.5309 0.00000 321 8.5391 0.00000 322 8.5654 0.00000 323 8.5992 0.00000 324 8.6377 0.00000 325 8.6749 0.00000 326 8.6969 0.00000 327 8.7862 0.00000 328 8.7886 0.00000 329 8.8485 0.00000 330 8.8804 0.00000 331 8.9074 0.00000 332 8.9204 0.00000 333 8.9315 0.00000 334 8.9317 0.00000 335 9.0193 0.00000 336 9.0308 0.00000 337 9.0361 0.00000 338 9.0678 0.00000 339 9.0861 0.00000 340 9.1005 0.00000 341 9.1269 0.00000 342 9.1383 0.00000 343 9.1653 0.00000 344 9.2056 0.00000 345 9.2814 0.00000 346 9.3078 0.00000 347 9.3313 0.00000 348 9.3331 0.00000 349 9.3868 0.00000 350 9.4207 0.00000 351 9.4765 0.00000 352 9.5001 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -27.8243 2.00000 2 -27.8243 2.00000 3 -27.5730 2.00000 4 -27.5730 2.00000 5 -27.3228 2.00000 6 -27.3228 2.00000 7 -27.3145 2.00000 8 -27.3145 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.730 0.188 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.188 -2.185 -0.000 -0.001 -0.004 -0.000 -0.001 -0.004 -0.000 -0.000 -16.680 0.000 -0.000 -16.436 0.000 -0.000 -0.000 -0.001 0.000 -16.685 0.002 0.000 -16.440 0.001 -0.002 -0.004 -0.000 0.002 -16.685 -0.000 0.001 -16.441 -0.000 -0.000 -16.436 0.000 -0.000 -16.188 0.000 -0.000 -0.000 -0.001 0.000 -16.440 0.001 0.000 -16.192 0.001 -0.002 -0.004 -0.000 0.001 -16.441 -0.000 0.001 -16.193 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.002 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.012 -0.056 0.000 0.012 0.056 0.000 -0.000 0.001 -0.001 0.002 -0.005 0.235 0.000 0.080 0.131 0.000 -0.072 -0.097 0.000 0.000 0.000 -0.001 -0.004 0.000 0.000 3.675 0.000 0.000 -1.623 0.000 0.000 0.050 0.002 0.000 0.000 0.000 -0.012 0.080 0.000 3.320 -0.009 0.000 -1.330 0.022 0.000 0.000 0.042 -0.007 -0.005 -0.056 0.131 0.000 -0.009 3.251 0.000 0.022 -1.265 0.000 0.000 -0.038 -0.017 0.018 0.000 0.000 -1.623 0.000 0.000 1.583 0.000 0.000 -0.039 -0.002 0.000 0.000 0.000 0.012 -0.072 0.000 -1.330 0.022 0.000 1.350 -0.034 0.000 -0.000 -0.036 0.011 0.005 0.056 -0.097 0.000 0.022 -1.265 0.000 -0.034 1.289 0.000 0.000 0.031 0.015 -0.012 0.000 0.000 0.050 0.000 0.000 -0.039 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 -0.000 0.000 0.002 0.000 0.000 -0.002 -0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.042 -0.038 0.000 -0.036 0.031 0.000 0.000 0.007 0.001 -0.001 -0.001 -0.001 0.000 -0.007 -0.017 0.000 0.011 0.015 0.000 0.000 0.001 0.003 -0.000 0.002 -0.004 0.000 -0.005 0.018 0.000 0.005 -0.012 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1186.67069 1186.67069 1186.67069 Ewald -5606.76060 -8106.39307 -7789.59465 -0.00019 0.00019 331.36498 Hartree 5574.71217 3943.26917 4155.67859 -0.00047 -0.00039 302.22227 E(xc) -2511.35750 -2516.23154 -2514.62856 0.02077 0.00306 0.78002 Local -8274.50398 -4336.03236 -4781.67753 0.04012 -0.00187 -649.05421 n-local -696.05613 -705.59818 -702.69344 0.08984 -0.00450 -2.89851 augment 155.25290 166.75197 160.60488 0.00542 0.00075 2.29578 Kinetic 10172.83066 10367.67602 10286.62152 0.17083 -0.00143 14.51391 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.7882068 0.1127031 0.9815072 0.0000000 0.0000000 -0.7757662 in kB 0.8678723 0.1240942 1.0807099 0.0000000 0.0000000 -0.8541743 external PRESSURE = 0.6908922 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1455.11 direct lattice vectors reciprocal lattice vectors 19.532189257 0.000000000 -0.122114393 0.051227027 -0.062663869 0.004716733 9.766094628 7.979079614 -0.061057197 0.000000000 0.125327738 0.000000000 -0.860168305 0.000000000 9.342030507 0.000669614 0.000000000 0.107104765 length of vectors 19.532570980 12.611345834 9.381546967 0.081075374 0.125327738 0.107106858 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3900232057 eV energy without entropy= -676.3900232057 energy(sigma->0) = -676.39002321 d Force = 0.9598073E-02[-0.827E-03, 0.200E-01] d Energy = 0.1037260E-01-0.775E-03 d Force = 0.2752604E+02[ 0.274E+02, 0.276E+02] d Ewald = 0.5723227E+02-0.297E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010373 1 .order -0.011436 -0.025695 0.002823 (g-gl).g = 0.418E-01 g.g = 0.432E-01 gl.gl = 0.503E-01 g(Force) = 0.406E-01 g(Stress)= 0.258E-02 ortho = 0.134E-02 gamma = 0.83153 trial = 0.58049 opt step = 0.50900 (harmonic = 0.52302) maximal distance =0.00310332 next E = -676.390199 (d E = -0.01055) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1343592E-02 (-0.5323161E-02) number of electron 559.9999288 magnetization augmentation part 35.0651160 magnetization free energy = -0.676391340465E+03 energy without entropy= -0.676391340465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.8690585E-03 (-0.3304318E-03) number of electron 559.9999288 magnetization augmentation part 35.0517168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 1.1587 free energy = -0.676390471407E+03 energy without entropy= -0.676390471407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.9493253E-04 (-0.3812666E-04) number of electron 559.9999288 magnetization augmentation part 35.0517168 magnetization free energy = -0.676390376474E+03 energy without entropy= -0.676390376474E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0972 2 -35.0972 3 -34.8347 4 -34.8347 5 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14.99391 1.97119 6.17530 -0.016781 -0.013999 0.003534 24.76134 6.00932 6.11465 -0.016781 0.013999 0.003534 13.44849 6.00932 2.98653 0.016781 0.013999 -0.003534 22.24069 3.13540 2.56622 0.011358 0.009517 -0.004018 15.96914 3.13540 6.53497 -0.011358 0.009517 0.004018 6.20171 4.84511 6.59561 -0.011358 -0.009517 0.004018 12.47327 4.84511 2.62686 0.011358 -0.009517 -0.004018 12.96596 0.00000 7.55985 0.023627 0.000000 -0.004171 5.70901 0.00000 1.66261 -0.023627 0.000000 0.004171 12.01148 0.00000 8.84263 -0.010712 0.000000 0.033351 6.66350 0.00000 0.37984 0.010712 0.000000 -0.033351 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3903764740 eV energy without entropy= -676.3903764740 energy(sigma->0) = -676.39037647 d Force =-0.3300063E-04[-0.168E-03, 0.102E-03] d Energy = 0.3532683E-03-0.386E-03 d Force =-0.3385676E+01[-0.339E+01,-0.338E+01] d Ewald =-0.7047790E+01 0.366E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.8027979E-02 (-0.1602257E+00) number of electron 559.9999313 magnetization augmentation part 34.9984306 magnetization free energy = -0.676398499385E+03 energy without entropy= -0.676398499385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4978345E-02 (-0.6853661E-02) number of electron 559.9999312 magnetization augmentation part 35.0465609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9498 0.9498 free energy = -0.676393521040E+03 energy without entropy= -0.676393521040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1462655E-02 (-0.3381782E-03) number of electron 559.9999312 magnetization augmentation part 35.0488204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 1.1174 1.7024 free energy = -0.676392058385E+03 energy without entropy= -0.676392058385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2671314E-03 (-0.1679519E-03) number of electron 559.9999312 magnetization augmentation part 35.0370714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 2.0508 1.0404 0.7952 free energy = -0.676391791253E+03 energy without entropy= -0.676391791253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) 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0.144E-02 ----------------------------------------------------------------------------------------------- -.100E-10 0.379E-10 -.202E-09 -.204E-12 0.817E-12 -.668E-12 0.284E-13 0.711E-14 -.178E-14 0.690E-11 -.129E-10 0.406E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18836 0.00000 3.87290 0.016467 -0.000000 0.004751 5.47871 0.00000 5.34045 -0.016467 -0.000000 -0.004751 2.89252 0.00000 8.52806 0.009157 -0.000000 -0.008897 15.77455 0.00000 0.68529 -0.009157 -0.000000 0.008897 22.58034 4.93754 7.76802 0.005145 0.001135 -0.006392 15.61602 4.93754 1.31867 -0.005145 0.001135 0.006392 5.85137 3.03861 1.38200 -0.005145 -0.001135 0.006392 12.81570 3.03861 7.83135 0.005145 -0.001135 -0.006392 9.33353 0.00000 4.60667 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45121 3.98808 4.63834 -0.000000 -0.000000 0.000000 14.21586 3.98808 4.57501 -0.000000 -0.000000 0.000000 19.31312 3.97564 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-0.026246 20.09282 6.25955 2.32405 0.025590 -0.004814 -0.039810 18.10355 6.25955 6.76265 -0.025590 -0.004814 0.039810 8.33890 1.71661 6.82597 -0.025590 0.004814 0.039810 10.32817 1.71661 2.38738 0.025590 0.004814 -0.039810 20.14427 1.75822 5.65184 0.005312 -0.002156 -0.001117 18.05209 1.75822 3.43486 -0.005312 -0.002156 0.001117 8.28745 6.21793 3.49818 -0.005312 0.002156 0.001117 10.37962 6.21793 5.71517 0.005312 0.002156 -0.001117 18.93194 1.46400 6.60307 -0.001201 -0.000003 -0.005458 19.26442 1.46400 2.48362 0.001201 -0.000003 0.005458 9.49977 6.51215 2.54695 0.001201 0.000003 0.005458 9.16729 6.51215 6.66640 -0.001201 0.000003 -0.005458 3.67966 1.96957 3.04453 0.007654 0.015554 -0.002674 14.98740 1.96957 6.16882 -0.007654 0.015554 0.002674 24.75205 6.00658 6.10549 -0.007654 -0.015554 0.002674 13.44431 6.00658 2.98120 0.007654 -0.015554 -0.002674 22.23313 3.13413 2.55814 -0.023297 0.011171 -0.019843 15.96323 3.13413 6.52855 0.023297 0.011171 0.019843 6.19858 4.84202 6.59188 0.023297 -0.011171 0.019843 12.46849 4.84202 2.62147 -0.023297 -0.011171 -0.019843 12.96151 0.00000 7.55296 -0.029189 -0.000000 0.009653 5.70556 0.00000 1.66039 0.029189 -0.000000 -0.009653 12.00521 0.00000 8.83697 -0.012098 -0.000000 -0.027047 6.66185 0.00000 0.37638 0.012098 -0.000000 0.027047 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3918000727 eV energy without entropy= -676.3918000727 energy(sigma->0) = -676.39180007 d Force = 0.1323246E-02[-0.693E-02, 0.958E-02] d Energy = 0.1423599E-02-0.100E-03 d Force = 0.2592951E+02[ 0.258E+02, 0.260E+02] d Ewald = 0.3511229E+02-0.918E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001424 1 .order -0.001424 -0.009181 0.006334 (g-gl).g = 0.181E-01 g.g = 0.168E-01 gl.gl = 0.432E-01 g(Force) = 0.159E-01 g(Stress)= 0.886E-03 ortho =-0.147E-02 gamma = 0.41881 trial = 0.56619 opt step = 0.33504 (harmonic = 0.33504) maximal distance =0.00187590 next E = -676.393093 (d E = -0.00272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2577681E-02 (-0.2666718E-01) number of electron 559.9999302 magnetization augmentation part 35.0620355 magnetization free energy = -0.676394368934E+03 energy without entropy= -0.676394368934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9334977E-03 (-0.1111417E-02) number of electron 559.9999302 magnetization augmentation part 35.0425484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 0.9908 free energy = -0.676393435436E+03 energy without entropy= -0.676393435436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2552719E-03 (-0.6419674E-04) number of electron 559.9999302 magnetization augmentation part 35.0411062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 1.1305 1.6798 free energy = -0.676393180164E+03 energy without entropy= -0.676393180164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4816611E-04 (-0.2510611E-04) number of electron 559.9999302 magnetization augmentation part 35.0411062 magnetization free energy = -0.676393131998E+03 energy without entropy= -0.676393131998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0967 2 -35.0967 3 -34.8321 4 -34.8321 5 -34.5776 6 -34.5776 7 -34.5776 8 -34.5776 9 -38.5816 10 -39.4453 11 -38.5640 12 -38.5640 13 -38.5177 14 -38.5177 15 -38.5177 16 -38.5177 17 -94.7810 18 -94.7810 19 -94.7810 20 -94.7810 21 -94.6043 22 -94.6043 23 -94.6043 24 -94.6043 25 -93.7029 26 -93.7029 27 -93.5458 28 -93.5458 29 -93.0399 30 -93.0399 31 -93.0399 32 -93.0399 33 -74.2169 34 -74.2169 35 -74.2169 36 -74.2169 37 -74.2934 38 -74.2935 39 -74.2934 40 -74.2935 41 -74.3551 42 -74.3551 43 -74.3551 44 -74.3551 45 -74.5238 46 -74.5237 47 -74.5238 48 -74.5237 49 -74.3958 50 -74.3958 51 -74.3958 52 -74.3958 53 -74.3185 54 -74.3185 55 -74.3185 56 -74.3185 57 -74.4441 58 -74.4441 59 -74.4441 60 -74.4441 61 -73.9921 62 -73.9920 63 -73.9921 64 -73.9920 65 -75.5637 66 -75.5637 67 -74.5450 68 -74.5450 69 -74.9216 70 -74.9216 71 -74.9216 72 -74.9216 73 -74.5001 74 -74.5001 75 -74.5001 76 -74.5001 77 -74.7647 78 -74.7646 79 -74.7647 80 -74.7646 81 -74.7268 82 -74.7268 83 -74.7268 84 -74.7268 85 -74.7653 86 -74.7653 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1.97023 3.04561 0.011020 0.003902 -0.002934 14.99006 1.97023 6.17146 -0.011020 0.003902 0.002934 24.75584 6.00770 6.10923 -0.011020 -0.003902 0.002934 13.44602 6.00770 2.98338 0.011020 -0.003902 -0.002934 22.23622 3.13465 2.56144 -0.009547 0.010525 -0.013379 15.96564 3.13465 6.53117 0.009547 0.010525 0.013379 6.19986 4.84328 6.59340 0.009547 -0.010525 0.013379 12.47044 4.84328 2.62367 -0.009547 -0.010525 -0.013379 12.96333 0.00000 7.55578 -0.008455 0.000000 0.004111 5.70697 0.00000 1.66130 0.008455 0.000000 -0.004111 12.00777 0.00000 8.83928 -0.011849 0.000000 -0.003747 6.66252 0.00000 0.37779 0.011849 0.000000 0.003747 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3931319983 eV energy without entropy= -676.3931319983 energy(sigma->0) = -676.39313200 d Force = 0.1427644E-02[ 0.229E-04, 0.283E-02] d Energy = 0.1331926E-02 0.957E-04 d Force =-0.1057260E+02[-0.106E+02,-0.106E+02] d Ewald =-0.1432033E+02 0.375E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2035518E-02 (-0.4050700E-01) number of electron 559.9999315 magnetization augmentation part 35.0372119 magnetization free energy = -0.676395215683E+03 energy without entropy= -0.676395215683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3328447E-03 (-0.9207195E-03) number of electron 559.9999315 magnetization augmentation part 35.0466254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 0.9870 free energy = -0.676395548527E+03 energy without entropy= -0.676395548527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1648380E-03 (-0.3176399E-04) number of electron 559.9999315 magnetization augmentation part 35.0484951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 1.0938 1.6771 free energy = -0.676395383689E+03 energy without entropy= -0.676395383689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4673265E-04 (-0.1483439E-04) number of electron 559.9999315 magnetization augmentation part 35.0484951 magnetization free energy = -0.676395336957E+03 energy without entropy= -0.676395336957E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0919 2 -35.0919 3 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87 -38.7435 88 -38.7435 89 -39.0714 90 -39.0714 91 -37.5118 92 -37.5118 93 -38.6040 94 -38.6040 95 -37.9433 96 -37.9434 97 -37.9433 98 -37.9434 99 -38.5087 100 -38.5086 101 -38.5087 102 -38.5086 103 -37.8342 104 -37.8341 105 -37.8342 106 -37.8341 107 -38.1330 108 -38.1330 109 -38.1330 110 -38.1330 111 -38.4098 112 -38.4098 113 -38.4098 114 -38.4098 115 -38.3626 116 -38.3628 117 -38.3626 118 -38.3628 119 -38.2229 120 -38.2230 121 -38.2229 122 -38.2230 123 -37.8950 124 -37.8950 125 -37.8950 126 -37.8950 127 -38.1990 128 -38.1990 129 -38.2998 130 -38.2998 E-fermi : 0.0694 XC(G=0): -8.7761 alpha+bet : -8.1007 Fermi energy: 0.0694164633 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8243 2.00000 2 -27.8243 2.00000 3 -27.5745 2.00000 4 -27.5744 2.00000 5 -27.3189 2.00000 6 -27.3188 2.00000 7 -27.3105 2.00000 8 -27.3104 2.00000 9 -23.3200 2.00000 10 -23.3092 2.00000 11 -23.2548 2.00000 12 -23.2517 2.00000 13 -23.1028 2.00000 14 -23.0934 2.00000 15 -23.0426 2.00000 16 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0.00000 2.41670 0.002580 0.000000 0.007138 14.77973 0.00000 6.79597 -0.002580 -0.000000 -0.007138 2.05045 0.00000 5.41668 -0.020359 0.000000 -0.014618 16.61959 0.00000 3.79599 0.020359 0.000000 0.014618 22.97988 6.24204 1.14181 -0.004788 -0.000237 -0.003866 15.22292 6.24204 7.94349 0.004788 -0.000237 0.003866 5.45654 1.73454 8.00717 0.004788 0.000237 0.003866 13.21350 1.73454 1.20549 -0.004788 0.000237 -0.003866 20.12436 3.76089 8.45598 0.011609 0.012579 0.024896 18.07844 3.76089 0.62931 -0.011609 0.012579 -0.024896 8.31206 4.21570 0.69300 -0.011609 -0.012579 -0.024896 10.35798 4.21570 8.51967 0.011609 -0.012579 0.024896 20.60985 4.18728 3.78831 0.018361 -0.004181 0.024885 17.59296 4.18728 5.29698 -0.018361 -0.004181 -0.024885 7.82658 3.78930 5.36067 -0.018361 0.004181 -0.024885 10.84346 3.78930 3.85200 0.018361 0.004181 0.024885 20.43241 5.07166 6.03321 0.019224 0.015999 -0.025276 17.77040 5.07166 3.05208 -0.019224 0.015999 0.025276 8.00402 2.90493 3.11577 -0.019224 -0.015999 0.025276 10.66602 2.90493 6.09690 0.019224 -0.015999 -0.025276 20.54546 6.59146 4.12214 0.008067 -0.008557 -0.016684 17.65735 6.59146 4.96315 -0.008067 -0.008557 0.016684 7.89096 1.38512 5.02684 -0.008067 0.008557 0.016684 10.77908 1.38512 4.18583 0.008067 0.008557 -0.016684 20.08466 1.35707 8.87352 0.016947 0.026045 -0.010516 18.11814 1.35707 0.21177 -0.016947 0.026045 0.010516 8.35176 6.61952 0.27546 -0.016947 -0.026045 0.010516 10.31828 6.61952 8.93721 0.016947 -0.026045 -0.010516 20.94689 2.93464 1.38471 0.026424 -0.013666 -0.037941 17.25591 2.93464 7.70058 -0.026424 -0.013666 0.037941 7.48953 5.04195 7.76427 -0.026424 0.013666 0.037941 11.18051 5.04195 1.44840 0.026424 0.013666 -0.037941 22.48360 5.37292 4.79307 -0.017372 0.015877 0.012064 15.71920 5.37292 4.29222 0.017372 0.015877 -0.012064 5.95282 2.60366 4.35591 0.017372 -0.015877 -0.012064 12.71722 2.60366 4.85676 -0.017372 -0.015877 0.012064 3.40081 2.63548 0.12281 -0.040690 0.003492 0.000707 15.26923 2.63548 9.08986 0.040690 0.003492 -0.000707 25.03561 5.34111 9.02617 0.040690 -0.003492 -0.000707 13.16720 5.34111 0.05912 -0.040690 -0.003492 0.000707 0.81208 0.00000 2.27343 0.016981 0.000000 0.009722 17.85796 0.00000 6.93923 -0.016981 0.000000 -0.009722 9.78673 0.00000 6.59247 0.034594 0.000000 0.002396 8.88331 0.00000 2.62020 -0.034594 0.000000 -0.002396 3.52448 2.75696 6.05023 -0.012625 -0.005563 0.008828 15.14556 2.75696 3.16243 0.012625 -0.005563 -0.008828 24.91194 5.21962 3.09875 0.012625 0.005563 -0.008828 13.29087 5.21962 5.98655 -0.012625 0.005563 0.008828 20.00188 5.78635 1.46270 -0.003073 0.026367 -0.006527 18.20093 5.78635 7.62259 0.003073 0.026367 0.006527 8.43455 2.19024 7.68628 0.003073 -0.026367 0.006527 10.23549 2.19024 1.52639 -0.003073 -0.026367 -0.006527 19.35699 2.16474 6.05950 0.000675 -0.000395 0.000699 18.84581 2.16474 3.02579 -0.000675 -0.000395 -0.000699 9.07943 5.81185 3.08948 -0.000675 0.000395 -0.000699 9.59061 5.81185 6.12319 0.000675 0.000395 0.000699 3.55937 2.94598 3.14867 0.010846 0.000137 -0.005025 15.11067 2.94598 6.06400 -0.010846 0.000137 0.005025 24.87705 5.03061 6.00031 -0.010846 -0.000137 0.005025 13.32575 5.03061 3.08498 0.010846 -0.000137 -0.005025 12.01631 0.00000 7.85296 0.020013 0.000000 0.009666 6.65373 0.00000 1.35970 -0.020013 0.000000 -0.009666 1.77522 0.00000 2.02536 0.017350 0.000000 0.028096 16.89482 0.00000 7.18731 -0.017350 0.000000 -0.028096 0.88837 0.00000 3.25849 0.010993 -0.000000 0.037388 17.78167 0.00000 5.95417 -0.010993 0.000000 -0.037388 10.70638 0.00000 6.99929 0.002905 0.000000 0.007578 7.96366 0.00000 2.21338 -0.002905 0.000000 -0.007578 9.20042 0.00000 7.36851 -0.007570 0.000000 0.015374 9.46962 0.00000 1.84416 0.007570 0.000000 -0.015374 4.16085 2.41257 6.75237 -0.009764 -0.004055 0.002584 14.50919 2.41257 2.46030 0.009764 -0.004055 -0.002584 24.27557 5.56402 2.39661 0.009764 0.004055 -0.002584 13.92723 5.56402 6.68868 -0.009764 0.004055 0.002584 2.98713 1.98130 5.76356 -0.018894 -0.000054 -0.020045 15.68291 1.98130 3.44911 0.018894 -0.000054 0.020045 25.44929 5.99528 3.38542 0.018894 0.000054 0.020045 12.75352 5.99528 5.69987 -0.018894 0.000054 -0.020045 20.92802 5.77103 1.11366 0.015729 -0.001855 -0.029881 17.27478 5.77103 7.97163 -0.015729 -0.001855 0.029881 7.50840 2.20556 8.03532 -0.015729 0.001855 0.029881 11.16164 2.20556 1.17735 0.015729 0.001855 -0.029881 20.09679 6.25994 2.32282 0.035142 0.017220 -0.003660 18.10602 6.25994 6.76248 -0.035142 0.017220 0.003660 8.33964 1.71665 6.82616 -0.035142 -0.017220 0.003660 10.33041 1.71665 2.38651 0.035142 -0.017220 -0.003660 20.14772 1.75832 5.65107 0.010563 -0.010402 -0.002023 18.05509 1.75832 3.43422 -0.010563 -0.010402 0.002023 8.28870 6.21826 3.49791 -0.010563 0.010402 0.002023 10.38134 6.21826 5.71476 0.010563 0.010402 -0.002023 18.93501 1.46410 6.60229 -0.006039 -0.016981 0.003260 19.26780 1.46410 2.48300 0.006039 -0.016981 -0.003260 9.50142 6.51248 2.54669 0.006039 0.016981 -0.003260 9.16863 6.51248 6.66598 -0.006039 0.016981 0.003260 3.68042 1.96985 3.04436 0.004590 0.000495 -0.008218 14.98962 1.96985 6.16831 -0.004590 0.000495 0.008218 24.75600 6.00674 6.10462 -0.004590 -0.000495 0.008218 13.44680 6.00674 2.98067 0.004590 -0.000495 -0.008218 22.23680 3.13451 2.55709 -0.028519 0.006079 -0.026050 15.96600 3.13451 6.52820 0.028519 0.006079 0.026050 6.19962 4.84208 6.59189 0.028519 -0.006079 0.026050 12.47042 4.84208 2.62078 -0.028519 -0.006079 -0.026050 12.96315 0.00000 7.55260 0.002325 0.000000 0.007003 5.70689 0.00000 1.66007 -0.002325 0.000000 -0.007003 12.00677 0.00000 8.83626 -0.005163 -0.000000 0.005595 6.66327 0.00000 0.37641 0.005163 0.000000 -0.005595 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3953369566 eV energy without entropy= -676.3953369566 energy(sigma->0) = -676.39533696 d Force = 0.2069948E-02[ 0.136E-02, 0.278E-02] d Energy = 0.2204958E-02-0.135E-03 d Force = 0.6533136E+01[ 0.653E+01, 0.654E+01] d Ewald = 0.8815866E+01-0.228E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002205 1 .order -0.002233 -0.003000 -0.001466 (g-gl).g = 0.518E-02 g.g = 0.572E-02 gl.gl = 0.168E-01 g(Force) = 0.538E-02 g(Stress)= 0.332E-03 ortho = 0.172E-03 gamma = 0.30799 trial = 0.51996 opt step = 1.01721 (harmonic = 1.01721) maximal distance =0.00260519 next E = -676.396066 (d E = -0.00293) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.5587536E-03 (-0.3697790E-01) number of electron 559.9999330 magnetization augmentation part 35.0401780 magnetization free energy = -0.676395942443E+03 energy without entropy= -0.676395942443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3015251E-03 (-0.8348882E-03) number of electron 559.9999330 magnetization augmentation part 35.0486281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 0.9870 free energy = -0.676396243968E+03 energy without entropy= -0.676396243968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.1436601E-03 (-0.2781066E-04) number of electron 559.9999330 magnetization augmentation part 35.0500440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 1.0704 1.7539 free energy = -0.676396100308E+03 energy without entropy= -0.676396100308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4026177E-04 (-0.1455378E-04) number of electron 559.9999330 magnetization augmentation part 35.0500440 magnetization free energy = -0.676396060046E+03 energy without entropy= -0.676396060046E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0874 2 -35.0874 3 -34.8248 4 -34.8248 5 -34.5681 6 -34.5682 7 -34.5681 8 -34.5682 9 -38.5823 10 -39.4539 11 -38.5606 12 -38.5606 13 -38.5262 14 -38.5261 15 -38.5262 16 -38.5261 17 -94.7838 18 -94.7838 19 -94.7838 20 -94.7838 21 -94.6094 22 -94.6095 23 -94.6094 24 -94.6095 25 -93.6953 26 -93.6953 27 -93.5407 28 -93.5407 29 -93.0319 30 -93.0318 31 -93.0319 32 -93.0318 33 -74.2285 34 -74.2285 35 -74.2285 36 -74.2285 37 -74.3081 38 -74.3081 39 -74.3081 40 -74.3081 41 -74.3538 42 -74.3538 43 -74.3538 44 -74.3538 45 -74.5249 46 -74.5249 47 -74.5249 48 -74.5249 49 -74.4030 50 -74.4030 51 -74.4030 52 -74.4030 53 -74.3137 54 -74.3138 55 -74.3137 56 -74.3138 57 -74.4317 58 -74.4317 59 -74.4317 60 -74.4317 61 -73.9782 62 -73.9782 63 -73.9782 64 -73.9782 65 -75.5572 66 -75.5572 67 -74.5383 68 -74.5383 69 -74.9141 70 -74.9141 71 -74.9141 72 -74.9141 73 -74.4991 74 -74.4991 75 -74.4991 76 -74.4991 77 -74.7614 78 -74.7613 79 -74.7614 80 -74.7613 81 -74.7148 82 -74.7148 83 -74.7148 84 -74.7148 85 -74.7568 86 -74.7568 87 -38.7469 88 -38.7469 89 -39.0763 90 -39.0763 91 -37.5100 92 -37.5100 93 -38.6074 94 -38.6074 95 -37.9422 96 -37.9423 97 -37.9422 98 -37.9423 99 -38.5076 100 -38.5075 101 -38.5076 102 -38.5075 103 -37.8407 104 -37.8406 105 -37.8407 106 -37.8406 107 -38.1372 108 -38.1371 109 -38.1372 110 -38.1371 111 -38.4107 112 -38.4107 113 -38.4107 114 -38.4107 115 -38.3656 116 -38.3658 117 -38.3656 118 -38.3658 119 -38.2194 120 -38.2196 121 -38.2194 122 -38.2196 123 -37.8959 124 -37.8959 125 -37.8959 126 -37.8959 127 -38.1989 128 -38.1989 129 -38.2990 130 -38.2990 E-fermi : 0.0714 XC(G=0): -8.7775 alpha+bet : -8.1029 Fermi energy: 0.0713526680 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8198 2.00000 2 -27.8198 2.00000 3 -27.5710 2.00000 4 -27.5709 2.00000 5 -27.3141 2.00000 6 -27.3140 2.00000 7 -27.3057 2.00000 8 -27.3056 2.00000 9 -23.3201 2.00000 10 -23.3093 2.00000 11 -23.2549 2.00000 12 -23.2517 2.00000 13 -23.0984 2.00000 14 -23.0889 2.00000 15 -23.0380 2.00000 16 -23.0302 2.00000 17 -20.2449 2.00000 18 -20.2324 2.00000 19 -19.6364 2.00000 20 -19.6122 2.00000 21 -19.5915 2.00000 22 -19.5907 2.00000 23 -19.5067 2.00000 24 -19.4980 2.00000 25 -19.4723 2.00000 26 -19.4564 2.00000 27 -19.4389 2.00000 28 -19.4094 2.00000 29 -19.4066 2.00000 30 -19.3559 2.00000 31 -19.3494 2.00000 32 -19.3317 2.00000 33 -19.3244 2.00000 34 -19.3241 2.00000 35 -19.3098 2.00000 36 -19.2818 2.00000 37 -19.1455 2.00000 38 -19.0948 2.00000 39 -19.0657 2.00000 40 -19.0603 2.00000 41 -19.0411 2.00000 42 -19.0320 2.00000 43 -19.0144 2.00000 44 -18.9990 2.00000 45 -18.9902 2.00000 46 -18.9712 2.00000 47 -18.9647 2.00000 48 -18.9465 2.00000 49 -18.9103 2.00000 50 -18.9048 2.00000 51 -18.9025 2.00000 52 -18.8876 2.00000 53 -18.8733 2.00000 54 -18.8665 2.00000 55 -18.8003 2.00000 56 -18.7932 2.00000 57 -18.7848 2.00000 58 -18.7792 2.00000 59 -18.7550 2.00000 60 -18.7274 2.00000 61 -18.7053 2.00000 62 -18.6844 2.00000 63 -13.4032 2.00000 64 -13.4009 2.00000 65 -13.0995 2.00000 66 -13.0994 2.00000 67 -12.8548 2.00000 68 -12.8520 2.00000 69 -12.6885 2.00000 70 -12.6866 2.00000 71 -11.3673 2.00000 72 -11.3669 2.00000 73 -11.3247 2.00000 74 -11.3221 2.00000 75 -11.3003 2.00000 76 -11.3001 2.00000 77 -11.1251 2.00000 78 -11.1249 2.00000 79 -11.0778 2.00000 80 -11.0727 2.00000 81 -11.0709 2.00000 82 -11.0697 2.00000 83 -10.9236 2.00000 84 -10.9165 2.00000 85 -10.8753 2.00000 86 -10.8697 2.00000 87 -10.8428 2.00000 88 -10.8404 2.00000 89 -10.8195 2.00000 90 -10.8192 2.00000 91 -10.8160 2.00000 92 -10.8145 2.00000 93 -10.8017 2.00000 94 -10.8016 2.00000 95 -9.3475 2.00000 96 -9.1448 2.00000 97 -9.1246 2.00000 98 -9.0216 2.00000 99 -8.9230 2.00000 100 -8.7300 2.00000 101 -8.6589 2.00000 102 -8.5442 2.00000 103 -8.0073 2.00000 104 -7.9811 2.00000 105 -7.6053 2.00000 106 -7.5541 2.00000 107 -7.5396 2.00000 108 -7.5305 2.00000 109 -7.4721 2.00000 110 -7.4261 2.00000 111 -7.4252 2.00000 112 -7.3543 2.00000 113 -7.3344 2.00000 114 -7.3141 2.00000 115 -7.3023 2.00000 116 -7.2954 2.00000 117 -7.2691 2.00000 118 -7.2219 2.00000 119 -7.1495 2.00000 120 -7.1434 2.00000 121 -7.1128 2.00000 122 -7.0402 2.00000 123 -6.9470 2.00000 124 -6.8793 2.00000 125 -6.8540 2.00000 126 -6.8197 2.00000 127 -6.7844 2.00000 128 -6.7044 2.00000 129 -6.6691 2.00000 130 -6.6248 2.00000 131 -6.5002 2.00000 132 -6.4689 2.00000 133 -6.4621 2.00000 134 -6.4547 2.00000 135 -6.4043 2.00000 136 -6.3453 2.00000 137 -6.2803 2.00000 138 -6.2392 2.00000 139 -6.1807 2.00000 140 -6.1058 2.00000 141 -6.0866 2.00000 142 -6.0476 2.00000 143 -5.9696 2.00000 144 -5.9617 2.00000 145 -5.8735 2.00000 146 -5.8555 2.00000 147 -5.6816 2.00000 148 -5.6302 2.00000 149 -5.2420 2.00000 150 -5.2114 2.00000 151 -5.1651 2.00000 152 -5.1071 2.00000 153 -5.0533 2.00000 154 -5.0261 2.00000 155 -4.7812 2.00000 156 -4.6903 2.00000 157 -4.6690 2.00000 158 -4.4915 2.00000 159 -4.4629 2.00000 160 -4.4178 2.00000 161 -4.4071 2.00000 162 -4.2605 2.00000 163 -4.2542 2.00000 164 -4.1256 2.00000 165 -4.1077 2.00000 166 -4.0998 2.00000 167 -3.9205 2.00000 168 -3.8995 2.00000 169 -3.6287 2.00000 170 -3.5141 2.00000 171 -3.5062 2.00000 172 -3.4898 2.00000 173 -3.4240 2.00000 174 -3.3856 2.00000 175 -3.3352 2.00000 176 -3.3317 2.00000 177 -3.3068 2.00000 178 -3.2887 2.00000 179 -3.2854 2.00000 180 -3.2603 2.00000 181 -3.2287 2.00000 182 -3.2061 2.00000 183 -3.1584 2.00000 184 -3.1412 2.00000 185 -3.1351 2.00000 186 -3.1070 2.00000 187 -3.0696 2.00000 188 -2.9964 2.00000 189 -2.9918 2.00000 190 -2.9472 2.00000 191 -2.9158 2.00000 192 -2.8812 2.00000 193 -2.8366 2.00000 194 -2.8062 2.00000 195 -2.7976 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19141 0.00000 3.87024 0.015199 -0.000000 0.005886 5.47839 0.00000 5.33822 -0.015199 -0.000000 -0.005886 2.89212 0.00000 8.52577 0.011376 -0.000000 -0.007283 15.77767 0.00000 0.68268 -0.011376 -0.000000 0.007283 22.58457 4.93705 7.76242 0.009943 0.002127 -0.005132 15.61913 4.93705 1.31588 -0.009943 0.002127 0.005132 5.85218 3.03825 1.38096 -0.009943 -0.002127 0.005132 12.81762 3.03825 7.82750 0.009943 -0.002127 -0.005132 9.33490 0.00000 4.60423 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45142 3.98765 4.63677 0.000000 -0.000000 -0.000000 14.21838 3.98765 4.57169 0.000000 -0.000000 -0.000000 19.31746 3.97593 2.19667 0.004780 0.007949 0.004962 18.88625 3.97593 6.88163 -0.004780 0.007949 -0.004962 9.11929 3.99937 6.94671 -0.004780 -0.007949 -0.004962 9.55051 3.99937 2.26175 0.004780 -0.007949 0.004962 21.00075 5.27920 4.68287 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0.014256 6.66399 0.00000 0.37508 -0.001187 -0.000000 -0.014256 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3960600461 eV energy without entropy= -676.3960600461 energy(sigma->0) = -676.39606005 d Force = 0.6913402E-03[ 0.852E-04, 0.130E-02] d Energy = 0.7230895E-03-0.317E-04 d Force = 0.6237414E+01[ 0.623E+01, 0.624E+01] d Ewald = 0.8420727E+01-0.218E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1042390E-02 (-0.6371830E-02) number of electron 559.9999335 magnetization augmentation part 35.0457805 magnetization free energy = -0.676397142697E+03 energy without entropy= -0.676397142697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7843557E-04 (-0.1442216E-03) number of electron 559.9999335 magnetization augmentation part 35.0481279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 1.1547 free energy = -0.676397221133E+03 energy without entropy= -0.676397221133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1614050E-04 (-0.4469570E-05) number of electron 559.9999335 magnetization augmentation part 35.0481279 magnetization free energy = -0.676397204992E+03 energy without entropy= -0.676397204992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0856 2 -35.0856 3 -34.8235 4 -34.8235 5 -34.5665 6 -34.5665 7 -34.5665 8 -34.5665 9 -38.5827 10 -39.4551 11 -38.5609 12 -38.5609 13 -38.5280 14 -38.5280 15 -38.5280 16 -38.5280 17 -94.7829 18 -94.7828 19 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0.00000 328 8.7910 0.00000 329 8.8464 0.00000 330 8.8779 0.00000 331 8.9134 0.00000 332 8.9173 0.00000 333 8.9217 0.00000 334 8.9313 0.00000 335 9.0144 0.00000 336 9.0209 0.00000 337 9.0261 0.00000 338 9.0703 0.00000 339 9.0724 0.00000 340 9.0943 0.00000 341 9.1218 0.00000 342 9.1326 0.00000 343 9.1603 0.00000 344 9.2168 0.00000 345 9.2840 0.00000 346 9.2891 0.00000 347 9.3225 0.00000 348 9.3289 0.00000 349 9.3846 0.00000 350 9.4062 0.00000 351 9.4513 0.00000 352 9.4990 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -27.8183 2.00000 2 -27.8183 2.00000 3 -27.5698 2.00000 4 -27.5698 2.00000 5 -27.3126 2.00000 6 -27.3126 2.00000 7 -27.3042 2.00000 8 -27.3042 2.00000 9 -23.3195 2.00000 10 -23.3108 2.00000 11 -23.2564 2.00000 12 -23.2511 2.00000 13 -23.0989 2.00000 14 -23.0883 2.00000 15 -23.0374 2.00000 16 -23.0309 2.00000 17 -20.2430 2.00000 18 -20.2305 2.00000 19 -19.6322 2.00000 20 -19.6108 2.00000 21 -19.5923 2.00000 22 -19.5894 2.00000 23 -19.5009 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24.75656 6.00551 6.09846 0.003962 0.002764 0.014722 13.44804 6.00551 2.97697 -0.003962 0.002764 -0.014722 22.23769 3.13435 2.55105 -0.038603 -0.002419 -0.034810 15.96691 3.13435 6.52438 0.038603 -0.002419 0.034810 6.19958 4.84048 6.59004 0.038603 0.002419 0.034810 12.47036 4.84048 2.61670 -0.038603 0.002419 -0.034810 12.96313 0.00000 7.54838 0.015535 0.000000 0.011143 5.70681 0.00000 1.65836 -0.015535 0.000000 -0.011143 12.00558 0.00000 8.83227 0.003837 -0.000000 0.014522 6.66437 0.00000 0.37447 -0.003837 0.000000 -0.014522 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3972049925 eV energy without entropy= -676.3972049925 energy(sigma->0) = -676.39720499 d Force = 0.1157019E-02[ 0.109E-02, 0.122E-02] d Energy = 0.1144946E-02 0.121E-04 d Force = 0.2107990E+01[ 0.211E+01, 0.211E+01] d Ewald = 0.2851020E+01-0.743E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001145 1 .order -0.001151 -0.001210 -0.001092 (g-gl).g = 0.130E-01 g.g = 0.130E-01 gl.gl = 0.572E-02 g(Force) = 0.130E-01 g(Stress)= 0.844E-04 ortho = 0.757E-04 gamma = 2.28275 trial = 0.09161 opt step = 0.36646 (harmonic = 0.93627) maximal distance =0.00267866 next E = -676.402245 (d E = -0.00619) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1963226E-02 (-0.5734015E-01) number of electron 559.9999351 magnetization augmentation part 35.0394905 magnetization free energy = -0.676399184359E+03 energy without entropy= -0.676399184359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6958189E-03 (-0.1290808E-02) number of electron 559.9999351 magnetization augmentation part 35.0470034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 1.1848 free energy = -0.676399880178E+03 energy without entropy= -0.676399880178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1570533E-03 (-0.4465597E-04) number of electron 559.9999351 magnetization augmentation part 35.0500382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 1.1154 1.5141 free energy = -0.676399723124E+03 energy without entropy= -0.676399723124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2819940E-04 (-0.9619397E-05) number of electron 559.9999351 magnetization augmentation part 35.0500382 magnetization free energy = -0.676399694925E+03 energy without entropy= -0.676399694925E+03 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-0.014867 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3996949251 eV energy without entropy= -676.3996949251 energy(sigma->0) = -676.39969493 d Force = 0.2532305E-02[ 0.179E-02, 0.327E-02] d Energy = 0.2489933E-02 0.424E-04 d Force = 0.6311678E+01[ 0.630E+01, 0.632E+01] d Ewald = 0.8542388E+01-0.223E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1439436E-02 (-0.2300788E+00) number of electron 559.9999387 magnetization augmentation part 35.0302924 magnetization free energy = -0.676398283689E+03 energy without entropy= -0.676398283689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2875063E-02 (-0.5234331E-02) number of electron 559.9999387 magnetization augmentation part 35.0456462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 1.1780 free energy = -0.676401158751E+03 energy without entropy= -0.676401158751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.6052038E-03 (-0.1767999E-03) number of electron 559.9999387 magnetization augmentation part 35.0516104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 1.1093 1.5048 free energy = -0.676400553547E+03 energy without entropy= -0.676400553547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1098346E-03 (-0.4332803E-04) number of electron 559.9999387 magnetization augmentation part 35.0496141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 2.0323 1.1070 1.1070 free energy = -0.676400443713E+03 energy without entropy= -0.676400443713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.7528630E-05 (-0.5897748E-05) number of electron 559.9999387 magnetization augmentation part 35.0496141 magnetization free energy = -0.676400436184E+03 energy without entropy= -0.676400436184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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4.93432 1.30651 -0.006318 0.002780 0.002800 5.85224 3.03627 1.37735 -0.006318 -0.002780 0.002800 12.81905 3.03627 7.81396 0.006318 -0.002780 -0.002800 9.33564 0.00000 4.59565 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.45033 3.98529 4.63107 0.000000 -0.000000 -0.000000 14.22096 3.98529 4.56023 0.000000 -0.000000 -0.000000 19.32412 3.97595 2.18391 0.000092 -0.002492 0.001620 18.88844 3.97595 6.86572 -0.000092 -0.002492 -0.001620 9.11781 3.99464 6.93656 -0.000092 0.002492 -0.001620 9.55348 3.99464 2.25475 0.000092 0.002492 0.001620 21.00880 5.27696 4.66951 -0.025595 0.018165 -0.075864 17.20376 5.27696 4.38011 0.025595 0.018165 0.075864 7.43313 2.69363 4.45096 0.025595 -0.018165 0.075864 11.23816 2.69363 4.74035 -0.025595 -0.018165 -0.075864 16.73398 2.68235 9.05807 0.132886 -0.008673 0.091247 21.47858 2.68235 -0.00845 -0.132886 -0.008673 -0.091247 11.70794 5.28824 0.06239 -0.132886 0.008673 -0.091247 6.96334 5.28824 9.12891 0.132886 0.008673 0.091247 3.89045 0.00000 2.41356 0.014041 -0.000000 0.004107 14.78084 0.00000 6.77775 -0.014041 -0.000000 -0.004107 2.04232 0.00000 5.40770 -0.011812 -0.000000 -0.017571 16.62897 0.00000 3.78361 0.011812 -0.000000 0.017571 22.98778 6.23721 1.12315 0.002669 -0.005203 -0.000174 15.22478 6.23721 7.92647 -0.002669 -0.005203 0.000174 5.45415 1.73338 7.99732 -0.002669 0.005203 0.000174 13.21714 1.73338 1.19399 0.002669 0.005203 -0.000174 20.12753 3.76431 8.43738 0.046666 -0.033591 0.052528 18.08503 3.76431 0.61225 -0.046666 -0.033591 -0.052528 8.31439 4.20627 0.68309 -0.046666 0.033591 -0.052528 10.35689 4.20627 8.50822 0.046666 0.033591 0.052528 20.61955 4.18070 3.77370 0.018033 0.011912 0.011005 17.59301 4.18070 5.27592 -0.018033 0.011912 -0.011005 7.82238 3.78989 5.34676 -0.018033 -0.011912 -0.011005 10.84891 3.78989 3.84455 0.018033 -0.011912 0.011005 20.43930 5.07035 6.01348 -0.018399 0.013030 0.051762 17.77326 5.07035 3.03615 0.018399 0.013030 -0.051762 8.00262 2.90024 3.10699 0.018399 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6.65423 0.022713 0.012907 -0.019221 3.68176 1.96796 3.03773 -0.023183 0.004088 -0.024491 14.98952 1.96796 6.15358 0.023183 0.004088 0.024491 24.76016 6.00263 6.08274 0.023183 -0.004088 0.024491 13.45240 6.00263 2.96688 -0.023183 -0.004088 -0.024491 22.24059 3.13416 2.53408 0.025985 -0.039695 -0.000271 15.97197 3.13416 6.51555 -0.025985 -0.039695 0.000271 6.20134 4.83642 6.58639 -0.025985 0.039695 0.000271 12.46995 4.83642 2.60492 0.025985 0.039695 -0.000271 12.96456 0.00000 7.53767 0.043085 -0.000000 0.023839 5.70673 0.00000 1.65363 -0.043085 -0.000000 -0.023839 12.00348 0.00000 8.82233 0.027350 -0.000000 0.015184 6.66781 0.00000 0.36898 -0.027350 -0.000000 -0.015184 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4004361841 eV energy without entropy= -676.4004361841 energy(sigma->0) = -676.40043618 d Force = 0.7875531E-03[-0.201E-02, 0.358E-02] d Energy = 0.7412591E-03 0.463E-04 d Force = 0.1256904E+02[ 0.125E+02, 0.126E+02] d Ewald = 0.1703712E+02-0.447E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8925145E-04 (-0.3116986E-01) number of electron 559.9999373 magnetization augmentation part 35.0555919 magnetization free energy = -0.676400532964E+03 energy without entropy= -0.676400532964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3932569E-03 (-0.7126148E-03) number of electron 559.9999373 magnetization augmentation part 35.0491841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 1.1671 free energy = -0.676400926221E+03 energy without entropy= -0.676400926221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.8290299E-04 (-0.2373212E-04) number of electron 559.9999373 magnetization augmentation part 35.0491841 magnetization free energy = -0.676400843318E+03 energy without entropy= -0.676400843318E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0835 2 -35.0835 3 -34.8245 4 -34.8245 5 -34.5646 6 -34.5646 7 -34.5646 8 -34.5646 9 -38.5814 10 -39.4558 11 -38.5729 12 -38.5729 13 -38.5379 14 -38.5379 15 -38.5379 16 -38.5379 17 -94.7818 18 -94.7818 19 -94.7818 20 -94.7818 21 -94.6036 22 -94.6036 23 -94.6036 24 -94.6036 25 -93.6928 26 -93.6928 27 -93.5380 28 -93.5380 29 -93.0302 30 -93.0302 31 -93.0302 32 -93.0302 33 -74.2090 34 -74.2090 35 -74.2090 36 -74.2090 37 -74.2962 38 -74.2963 39 -74.2962 40 -74.2963 41 -74.3596 42 -74.3596 43 -74.3596 44 -74.3596 45 -74.5166 46 -74.5166 47 -74.5166 48 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129 -38.2935 130 -38.2935 E-fermi : 0.0735 XC(G=0): -8.7816 alpha+bet : -8.1085 Fermi energy: 0.0735084544 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8163 2.00000 2 -27.8162 2.00000 3 -27.5706 2.00000 4 -27.5705 2.00000 5 -27.3111 2.00000 6 -27.3110 2.00000 7 -27.3026 2.00000 8 -27.3025 2.00000 9 -23.3238 2.00000 10 -23.3131 2.00000 11 -23.2597 2.00000 12 -23.2566 2.00000 13 -23.0987 2.00000 14 -23.0896 2.00000 15 -23.0398 2.00000 16 -23.0322 2.00000 17 -20.2249 2.00000 18 -20.2124 2.00000 19 -19.6240 2.00000 20 -19.6000 2.00000 21 -19.5807 2.00000 22 -19.5797 2.00000 23 -19.4942 2.00000 24 -19.4902 2.00000 25 -19.4527 2.00000 26 -19.4362 2.00000 27 -19.4229 2.00000 28 -19.3890 2.00000 29 -19.3850 2.00000 30 -19.3423 2.00000 31 -19.3364 2.00000 32 -19.3160 2.00000 33 -19.3140 2.00000 34 -19.3042 2.00000 35 -19.2989 2.00000 36 -19.2704 2.00000 37 -19.1397 2.00000 38 -19.0977 2.00000 39 -19.0636 2.00000 40 -19.0544 2.00000 41 -19.0347 2.00000 42 -19.0269 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0.888E-14 0.226E-13 -.213E-13 -.246E-10 0.265E-10 0.854E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19525 0.00000 3.86315 0.010900 0.000000 0.000579 5.47571 0.00000 5.33195 -0.010900 0.000000 -0.000579 2.89042 0.00000 8.51916 0.001385 0.000000 -0.006742 15.78054 0.00000 0.67593 -0.001385 0.000000 0.006742 22.58856 4.93492 7.74738 0.005885 0.001661 -0.002077 15.62205 4.93492 1.30858 -0.005885 0.001661 0.002077 5.85222 3.03670 1.37815 -0.005885 -0.001661 0.002077 12.81873 3.03670 7.81695 0.005885 -0.001661 -0.002077 9.33548 0.00000 4.59755 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.45057 3.98581 4.63233 0.000000 0.000000 -0.000000 14.22039 3.98581 4.56276 0.000000 0.000000 -0.000000 19.32265 3.97594 2.18672 0.001166 -0.000578 0.002110 18.88796 3.97594 6.86923 -0.001166 -0.000578 -0.002110 9.11813 3.99568 6.93880 -0.001166 0.000578 -0.002110 9.55283 3.99568 2.25629 0.001166 0.000578 0.002110 21.00702 5.27746 4.67246 -0.006419 0.020695 -0.045649 17.20358 5.27746 4.38349 0.006419 0.020695 0.045649 7.43376 2.69417 4.45306 0.006419 -0.020695 0.045649 11.23720 2.69417 4.74203 -0.006419 -0.020695 -0.045649 16.73473 2.68231 9.06202 0.085661 -0.006470 0.056384 21.47587 2.68231 -0.00607 -0.085661 -0.006470 -0.056384 11.70605 5.28932 0.06350 -0.085661 0.006470 -0.056384 6.96491 5.28932 9.13159 0.085661 0.006470 0.056384 3.89039 0.00000 2.41410 0.012661 0.000000 0.004365 14.78057 0.00000 6.78099 -0.012661 0.000000 -0.004365 2.04379 0.00000 5.40932 -0.011243 0.000000 -0.015998 16.62717 0.00000 3.78577 0.011243 0.000000 0.015998 22.98625 6.23805 1.12647 0.001897 -0.004689 -0.000362 15.22436 6.23805 7.92948 -0.001897 -0.004689 0.000362 5.45453 1.73358 7.99905 -0.001897 0.004689 0.000362 13.21642 1.73358 1.19604 0.001897 0.004689 -0.000362 20.12683 3.76366 8.44063 0.039254 -0.021753 0.047235 18.08377 3.76366 0.61532 -0.039254 -0.021753 -0.047235 8.31395 4.20796 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8.82477 0.021511 0.000000 0.015182 6.66697 0.00000 0.37032 -0.021511 0.000000 -0.015182 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4008433182 eV energy without entropy= -676.4008433182 energy(sigma->0) = -676.40084332 d Force = 0.3317700E-03[-0.743E-04, 0.738E-03] d Energy = 0.4071340E-03-0.754E-04 d Force =-0.4616116E+01[-0.462E+01,-0.461E+01] d Ewald =-0.6258855E+01 0.164E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1244604E-02 (-0.2685392E-01) number of electron 559.9999377 magnetization augmentation part 35.0396346 magnetization free energy = -0.676402170825E+03 energy without entropy= -0.676402170825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4300162E-03 (-0.6169289E-03) number of electron 559.9999377 magnetization augmentation part 35.0423311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 1.0641 free energy = -0.676402600841E+03 energy without entropy= -0.676402600841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.7438241E-04 (-0.1536376E-04) number of electron 559.9999377 magnetization augmentation part 35.0423311 magnetization free energy = -0.676402526459E+03 energy without entropy= -0.676402526459E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0819 2 -35.0819 3 -34.8224 4 -34.8224 5 -34.5613 6 -34.5613 7 -34.5613 8 -34.5613 9 -38.5822 10 -39.4604 11 -38.5704 12 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-0.008764 -0.003669 0.001924 17.66009 6.58631 4.95176 0.008764 -0.003669 -0.001924 7.88918 1.38432 5.02219 0.008764 0.003669 -0.001924 10.78303 1.38432 4.17062 -0.008764 0.003669 0.001924 20.09021 1.35833 8.84998 -0.003880 0.010801 -0.001473 18.12381 1.35833 0.20197 0.003880 0.010801 0.001473 8.35290 6.61230 0.27240 0.003880 -0.010801 0.001473 10.31930 6.61230 8.92041 -0.003880 -0.010801 -0.001473 20.95901 2.93126 1.37010 -0.000277 0.007804 0.012222 17.25502 2.93126 7.68184 0.000277 0.007804 -0.012222 7.48411 5.03938 7.75228 0.000277 -0.007804 -0.012222 11.18810 5.03938 1.44054 -0.000277 -0.007804 0.012222 22.49194 5.37301 4.77763 0.023602 -0.000822 0.011940 15.72208 5.37301 4.27431 -0.023602 -0.000822 -0.011940 5.95117 2.59763 4.34475 -0.023602 0.000822 -0.011940 12.72103 2.59763 4.84806 0.023602 0.000822 0.011940 3.40380 2.63413 0.12122 0.004623 0.014511 0.002281 15.26840 2.63413 9.07159 -0.004623 0.014511 -0.002281 25.03931 5.33651 9.00115 -0.004623 -0.014511 -0.002281 13.17471 5.33651 0.05079 0.004623 -0.014511 0.002281 0.81568 0.00000 2.27626 -0.015029 -0.000000 0.016377 17.85653 0.00000 6.91655 0.015029 -0.000000 -0.016377 9.79016 0.00000 6.58332 -0.017756 -0.000000 -0.018153 8.88204 0.00000 2.60949 0.017756 -0.000000 0.018153 3.51811 2.75351 6.04501 -0.006928 0.019767 -0.024229 15.15409 2.75351 3.14781 0.006928 0.019767 0.024229 24.92500 5.21713 3.07737 0.006928 -0.019767 0.024229 13.28902 5.21713 5.97457 -0.006928 -0.019767 -0.024229 20.01276 5.78867 1.44511 -0.002798 -0.012400 -0.004485 18.20126 5.78867 7.60683 0.002798 -0.012400 0.004485 8.43035 2.18196 7.67727 0.002798 0.012400 0.004485 10.24185 2.18196 1.51555 -0.002798 0.012400 -0.004485 19.36248 2.16018 6.04195 -0.003646 0.023754 0.011236 18.85154 2.16018 3.00999 0.003646 0.023754 -0.011236 9.08063 5.81045 3.08043 0.003646 -0.023754 -0.011236 9.59157 5.81045 6.11239 -0.003646 -0.023754 0.011236 3.55714 2.94430 3.13969 0.002366 0.030636 0.009346 15.11506 2.94430 6.05313 -0.002366 0.030636 -0.009346 24.88597 5.02634 5.98269 -0.002366 -0.030636 -0.009346 13.32805 5.02634 3.06925 0.002366 -0.030636 0.009346 12.01964 0.00000 7.84040 -0.018794 -0.000000 -0.006077 6.65257 0.00000 1.35241 0.018794 -0.000000 0.006077 1.77879 0.00000 2.02927 0.027580 -0.000000 0.031147 16.89342 0.00000 7.16354 -0.027580 -0.000000 -0.031147 0.88868 0.00000 3.26232 0.022604 -0.000000 0.012037 17.78352 0.00000 5.93050 -0.022604 -0.000000 -0.012037 10.70986 0.00000 6.98901 0.003226 -0.000000 0.030465 7.96235 0.00000 2.20380 -0.003226 -0.000000 -0.030465 9.19943 0.00000 7.35712 0.041967 -0.000000 -0.007133 9.47277 0.00000 1.83570 -0.041967 -0.000000 0.007133 4.15665 2.40985 6.74589 -0.029514 -0.025898 -0.007045 14.51555 2.40985 2.44692 0.029514 -0.025898 0.007045 24.28646 5.56079 2.37649 0.029514 0.025898 0.007045 13.92756 5.56079 6.67546 -0.029514 0.025898 -0.007045 2.97980 1.98038 5.75197 0.007891 0.002051 0.009174 15.69240 1.98038 3.44084 -0.007891 0.002051 -0.009174 25.46332 5.99026 3.37040 -0.007891 -0.002051 -0.009174 12.75071 5.99026 5.68154 0.007891 -0.002051 0.009174 20.93781 5.76602 1.09190 -0.010073 0.012089 -0.008777 17.27621 5.76602 7.96004 0.010073 0.012089 0.008777 7.50530 2.20462 8.03047 0.010073 -0.012089 0.008777 11.16690 2.20462 1.16234 -0.010073 -0.012089 -0.008777 20.11263 6.25944 2.30658 0.050722 0.011247 -0.012245 18.10140 6.25944 6.74536 -0.050722 0.011247 0.012245 8.33049 1.71120 6.81580 -0.050722 -0.011247 0.012245 10.34172 1.71120 2.37701 0.050722 -0.011247 -0.012245 20.15465 1.75568 5.63272 -0.026664 -0.013121 0.022401 18.05937 1.75568 3.41922 0.026664 -0.013121 -0.022401 8.28846 6.21495 3.48966 0.026664 0.013121 -0.022401 10.38374 6.21495 5.70316 -0.026664 0.013121 0.022401 18.93779 1.46019 6.58455 0.020521 -0.005828 -0.021356 19.27623 1.46019 2.46739 -0.020521 -0.005828 0.021356 9.50532 6.51044 2.53783 -0.020521 0.005828 0.021356 9.16688 6.51044 6.65498 0.020521 0.005828 -0.021356 3.68175 1.96800 3.03792 -0.020285 0.020949 -0.019890 14.99045 1.96800 6.15489 0.020285 0.020949 0.019890 24.76136 6.00264 6.08445 0.020285 -0.020949 0.019890 13.45266 6.00264 2.96749 -0.020285 -0.020949 -0.019890 22.24154 3.13381 2.53524 0.026067 -0.033506 -0.000781 15.97249 3.13381 6.51671 -0.026067 -0.033506 0.000781 6.20158 4.83682 6.58714 -0.026067 0.033506 0.000781 12.47063 4.83682 2.60567 0.026067 0.033506 -0.000781 12.96557 0.00000 7.53901 0.021123 -0.000000 0.024962 5.70663 0.00000 1.65381 -0.021123 -0.000000 -0.024962 12.00446 0.00000 8.82363 0.022584 -0.000000 -0.000355 6.66774 0.00000 0.36919 -0.022584 -0.000000 0.000355 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4025264588 eV energy without entropy= -676.4025264588 energy(sigma->0) = -676.40252646 d Force = 0.1716059E-02[ 0.125E-02, 0.218E-02] d Energy = 0.1683141E-02 0.329E-04 d Force = 0.4057151E+01[ 0.405E+01, 0.406E+01] d Ewald = 0.4909983E+01-0.853E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001683 1 .order -0.001717 -0.002149 -0.001285 (g-gl).g = 0.105E-01 g.g = 0.101E-01 gl.gl = 0.130E-01 g(Force) = 0.979E-02 g(Stress)= 0.361E-03 ortho =-0.252E-03 gamma = 0.80800 trial = 0.21609 opt step = 0.53766 (harmonic = 0.53766) maximal distance =0.00461852 next E = -676.403517 (d E = -0.00267) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2009092E-04 (-0.5825434E-01) number of electron 559.9999383 magnetization augmentation part 35.0331702 magnetization free energy = -0.676402620932E+03 energy without entropy= -0.676402620932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7930271E-03 (-0.1260505E-02) number of electron 559.9999383 magnetization augmentation part 35.0365560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 1.1082 free energy = -0.676403413959E+03 energy without entropy= -0.676403413959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1744895E-03 (-0.4009926E-04) number of electron 559.9999383 magnetization augmentation part 35.0391425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 1.0404 1.8217 free energy = -0.676403239470E+03 energy without entropy= -0.676403239470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4285400E-04 (-0.1453579E-04) number of electron 559.9999383 magnetization augmentation part 35.0391425 magnetization free energy = -0.676403196616E+03 energy without entropy= -0.676403196616E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0836 2 -35.0836 3 -34.8243 4 -34.8243 5 -34.5559 6 -34.5559 7 -34.5559 8 -34.5559 9 -38.5891 10 -39.4775 11 -38.5686 12 -38.5686 13 -38.5437 14 -38.5437 15 -38.5437 16 -38.5437 17 -94.7794 18 -94.7794 19 -94.7794 20 -94.7794 21 -94.5974 22 -94.5975 23 -94.5974 24 -94.5975 25 -93.6997 26 -93.6997 27 -93.5440 28 -93.5440 29 -93.0302 30 -93.0301 31 -93.0302 32 -93.0301 33 -74.2143 34 -74.2143 35 -74.2143 36 -74.2143 37 -74.2938 38 -74.2939 39 -74.2938 40 -74.2939 41 -74.3486 42 -74.3486 43 -74.3486 44 -74.3486 45 -74.5261 46 -74.5261 47 -74.5261 48 -74.5261 49 -74.3911 50 -74.3912 51 -74.3911 52 -74.3912 53 -74.3142 54 -74.3142 55 -74.3142 56 -74.3142 57 -74.4400 58 -74.4399 59 -74.4400 60 -74.4399 61 -73.9767 62 -73.9767 63 -73.9767 64 -73.9767 65 -75.5343 66 -75.5343 67 -74.5105 68 -74.5105 69 -74.9047 70 -74.9047 71 -74.9047 72 -74.9047 73 -74.4831 74 -74.4831 75 -74.4831 76 -74.4831 77 -74.7374 78 -74.7373 79 -74.7374 80 -74.7373 81 -74.6882 82 -74.6882 83 -74.6882 84 -74.6882 85 -74.7494 86 -74.7494 87 -38.7092 88 -38.7092 89 -39.0195 90 -39.0195 91 -37.4786 92 -37.4786 93 -38.5640 94 -38.5640 95 -37.9239 96 -37.9240 97 -37.9239 98 -37.9240 99 -38.4907 100 -38.4907 101 -38.4907 102 -38.4907 103 -37.8073 104 -37.8073 105 -37.8073 106 -37.8073 107 -38.1018 108 -38.1017 109 -38.1018 110 -38.1017 111 -38.3763 112 -38.3763 113 -38.3763 114 -38.3763 115 -38.3289 116 -38.3291 117 -38.3289 118 -38.3291 119 -38.1904 120 -38.1905 121 -38.1904 122 -38.1905 123 -37.8381 124 -37.8380 125 -37.8381 126 -37.8380 127 -38.1937 128 -38.1937 129 -38.2832 130 -38.2832 E-fermi : 0.0718 XC(G=0): -8.7834 alpha+bet : -8.1101 Fermi energy: 0.0717622323 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8164 2.00000 2 -27.8164 2.00000 3 -27.5703 2.00000 4 -27.5703 2.00000 5 -27.3026 2.00000 6 -27.3025 2.00000 7 -27.2941 2.00000 8 -27.2940 2.00000 9 -23.3211 2.00000 10 -23.3104 2.00000 11 -23.2575 2.00000 12 -23.2543 2.00000 13 -23.1057 2.00000 14 -23.0965 2.00000 15 -23.0468 2.00000 16 -23.0391 2.00000 17 -20.2046 2.00000 18 -20.1919 2.00000 19 -19.6130 2.00000 20 -19.5884 2.00000 21 -19.5664 2.00000 22 -19.5658 2.00000 23 -19.4814 2.00000 24 -19.4769 2.00000 25 -19.4413 2.00000 26 -19.4252 2.00000 27 -19.4094 2.00000 28 -19.3735 2.00000 29 -19.3732 2.00000 30 -19.3281 2.00000 31 -19.3238 2.00000 32 -19.3062 2.00000 33 -19.2996 2.00000 34 -19.2921 2.00000 35 -19.2852 2.00000 36 -19.2578 2.00000 37 -19.1382 2.00000 38 -19.0943 2.00000 39 -19.0629 2.00000 40 -19.0535 2.00000 41 -19.0315 2.00000 42 -19.0156 2.00000 43 -19.0012 2.00000 44 -18.9878 2.00000 45 -18.9797 2.00000 46 -18.9723 2.00000 47 -18.9611 2.00000 48 -18.9485 2.00000 49 -18.9035 2.00000 50 -18.8963 2.00000 51 -18.8776 2.00000 52 -18.8736 2.00000 53 -18.8667 2.00000 54 -18.8586 2.00000 55 -18.7978 2.00000 56 -18.7965 2.00000 57 -18.7914 2.00000 58 -18.7865 2.00000 59 -18.7509 2.00000 60 -18.7248 2.00000 61 -18.7092 2.00000 62 -18.6861 2.00000 63 -13.4091 2.00000 64 -13.4067 2.00000 65 -13.1043 2.00000 66 -13.1042 2.00000 67 -12.8542 2.00000 68 -12.8513 2.00000 69 -12.6872 2.00000 70 -12.6852 2.00000 71 -11.3645 2.00000 72 -11.3641 2.00000 73 -11.3222 2.00000 74 -11.3196 2.00000 75 -11.2965 2.00000 76 -11.2964 2.00000 77 -11.1248 2.00000 78 -11.1246 2.00000 79 -11.0759 2.00000 80 -11.0709 2.00000 81 -11.0700 2.00000 82 -11.0688 2.00000 83 -10.9138 2.00000 84 -10.9067 2.00000 85 -10.8646 2.00000 86 -10.8590 2.00000 87 -10.8322 2.00000 88 -10.8298 2.00000 89 -10.8081 2.00000 90 -10.8081 2.00000 91 -10.8047 2.00000 92 -10.8036 2.00000 93 -10.7913 2.00000 94 -10.7912 2.00000 95 -9.3338 2.00000 96 -9.1331 2.00000 97 -9.1168 2.00000 98 -9.0062 2.00000 99 -8.9135 2.00000 100 -8.7167 2.00000 101 -8.6450 2.00000 102 -8.5338 2.00000 103 -7.9759 2.00000 104 -7.9506 2.00000 105 -7.5925 2.00000 106 -7.5411 2.00000 107 -7.5281 2.00000 108 -7.5169 2.00000 109 -7.4673 2.00000 110 -7.4284 2.00000 111 -7.4078 2.00000 112 -7.3455 2.00000 113 -7.3202 2.00000 114 -7.3119 2.00000 115 -7.2989 2.00000 116 -7.2761 2.00000 117 -7.2556 2.00000 118 -7.1995 2.00000 119 -7.1226 2.00000 120 -7.1212 2.00000 121 -7.0961 2.00000 122 -7.0221 2.00000 123 -6.9258 2.00000 124 -6.8627 2.00000 125 -6.8376 2.00000 126 -6.8036 2.00000 127 -6.7663 2.00000 128 -6.6877 2.00000 129 -6.6601 2.00000 130 -6.6074 2.00000 131 -6.4920 2.00000 132 -6.4565 2.00000 133 -6.4550 2.00000 134 -6.4407 2.00000 135 -6.3928 2.00000 136 -6.3357 2.00000 137 -6.2708 2.00000 138 -6.2344 2.00000 139 -6.1733 2.00000 140 -6.0979 2.00000 141 -6.0781 2.00000 142 -6.0386 2.00000 143 -5.9621 2.00000 144 -5.9533 2.00000 145 -5.8647 2.00000 146 -5.8486 2.00000 147 -5.6768 2.00000 148 -5.6283 2.00000 149 -5.2247 2.00000 150 -5.1943 2.00000 151 -5.1427 2.00000 152 -5.0857 2.00000 153 -5.0261 2.00000 154 -5.0024 2.00000 155 -4.7604 2.00000 156 -4.6673 2.00000 157 -4.6455 2.00000 158 -4.4686 2.00000 159 -4.4387 2.00000 160 -4.3959 2.00000 161 -4.3840 2.00000 162 -4.2417 2.00000 163 -4.2326 2.00000 164 -4.1031 2.00000 165 -4.0884 2.00000 166 -4.0812 2.00000 167 -3.9030 2.00000 168 -3.8836 2.00000 169 -3.6203 2.00000 170 -3.5110 2.00000 171 -3.4938 2.00000 172 -3.4787 2.00000 173 -3.4204 2.00000 174 -3.3820 2.00000 175 -3.3246 2.00000 176 -3.3244 2.00000 177 -3.2962 2.00000 178 -3.2806 2.00000 179 -3.2797 2.00000 180 -3.2531 2.00000 181 -3.2150 2.00000 182 -3.2001 2.00000 183 -3.1534 2.00000 184 -3.1364 2.00000 185 -3.1286 2.00000 186 -3.1024 2.00000 187 -3.0675 2.00000 188 -2.9961 2.00000 189 -2.9833 2.00000 190 -2.9454 2.00000 191 -2.9126 2.00000 192 -2.8763 2.00000 193 -2.8289 2.00000 194 -2.7973 2.00000 195 -2.7942 2.00000 196 -2.7901 2.00000 197 -2.7659 2.00000 198 -2.6910 2.00000 199 -2.6616 2.00000 200 -2.6483 2.00000 201 -2.6231 2.00000 202 -2.5629 2.00000 203 -2.4816 2.00000 204 -2.4629 2.00000 205 -2.4378 2.00000 206 -2.4083 2.00000 207 -2.3836 2.00000 208 -2.3676 2.00000 209 -2.3181 2.00000 210 -2.2930 2.00000 211 -2.1850 2.00000 212 -2.1550 2.00000 213 -2.1242 2.00000 214 -2.0674 2.00000 215 -2.0512 2.00000 216 -2.0228 2.00000 217 -1.9733 2.00000 218 -1.8677 2.00000 219 -1.8210 2.00000 220 -1.7729 2.00000 221 -1.7419 2.00000 222 -1.7293 2.00000 223 -1.6711 2.00000 224 -1.6513 2.00000 225 -1.6163 2.00000 226 -1.5652 2.00000 227 -1.5560 2.00000 228 -1.5172 2.00000 229 -1.5051 2.00000 230 -1.4849 2.00000 231 -1.4736 2.00000 232 -1.4604 2.00000 233 -1.4072 2.00000 234 -1.3609 2.00000 235 -1.3361 2.00000 236 -1.3329 2.00000 237 -1.2862 2.00000 238 -1.2710 2.00000 239 -1.2196 2.00000 240 -1.1825 2.00000 241 -1.1623 2.00000 242 -1.1312 2.00000 243 -1.0835 2.00000 244 -1.0661 2.00000 245 -1.0424 2.00000 246 -1.0236 2.00000 247 -1.0191 2.00000 248 -0.9924 2.00000 249 -0.9643 2.00000 250 -0.9427 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-0.024183 -0.000000 0.022379 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4031966158 eV energy without entropy= -676.4031966158 energy(sigma->0) = -676.40319662 d Force = 0.8122079E-03[-0.240E-03, 0.186E-02] d Energy = 0.6701570E-03 0.142E-03 d Force = 0.6022894E+01[ 0.601E+01, 0.603E+01] d Ewald = 0.7291002E+01-0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1230587E-02 (-0.3931039E-01) number of electron 559.9999388 magnetization augmentation part 35.0309473 magnetization free energy = -0.676404470057E+03 energy without entropy= -0.676404470057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5804667E-03 (-0.8663558E-03) number of electron 559.9999388 magnetization augmentation part 35.0373254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0035 1.0035 free energy = -0.676405050524E+03 energy without entropy= -0.676405050524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.7005640E-04 (-0.1919108E-04) number of electron 559.9999388 magnetization augmentation part 35.0373254 magnetization free energy = -0.676404980468E+03 energy without entropy= -0.676404980468E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0813 2 -35.0813 3 -34.8237 4 -34.8237 5 -34.5522 6 -34.5522 7 -34.5522 8 -34.5522 9 -38.5868 10 -39.4797 11 -38.5671 12 -38.5671 13 -38.5451 14 -38.5451 15 -38.5451 16 -38.5451 17 -94.7765 18 -94.7764 19 -94.7765 20 -94.7764 21 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329 8.8503 0.00000 330 8.8896 0.00000 331 8.9233 0.00000 332 8.9280 0.00000 333 8.9300 0.00000 334 8.9408 0.00000 335 9.0237 0.00000 336 9.0280 0.00000 337 9.0360 0.00000 338 9.0813 0.00000 339 9.0814 0.00000 340 9.1071 0.00000 341 9.1344 0.00000 342 9.1491 0.00000 343 9.1758 0.00000 344 9.2257 0.00000 345 9.2913 0.00000 346 9.3058 0.00000 347 9.3330 0.00000 348 9.3403 0.00000 349 9.3982 0.00000 350 9.4185 0.00000 351 9.4631 0.00000 352 9.5068 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -27.8144 2.00000 2 -27.8144 2.00000 3 -27.5698 2.00000 4 -27.5698 2.00000 5 -27.2991 2.00000 6 -27.2991 2.00000 7 -27.2906 2.00000 8 -27.2906 2.00000 9 -23.3168 2.00000 10 -23.3082 2.00000 11 -23.2553 2.00000 12 -23.2499 2.00000 13 -23.1054 2.00000 14 -23.0951 2.00000 15 -23.0455 2.00000 16 -23.0391 2.00000 17 -20.2013 2.00000 18 -20.1883 2.00000 19 -19.6076 2.00000 20 -19.5860 2.00000 21 -19.5690 2.00000 22 -19.5658 2.00000 23 -19.4788 2.00000 24 -19.4762 2.00000 25 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-0.013897 22.24505 3.13224 2.52809 0.036334 -0.028811 0.004767 15.97556 3.13224 6.51435 -0.036334 -0.028811 -0.004767 6.20248 4.83566 6.58677 -0.036334 0.028811 -0.004767 12.47197 4.83566 2.60051 0.036334 0.028811 0.004767 12.96849 0.00000 7.53633 -0.011808 -0.000000 0.030445 5.70596 0.00000 1.65095 0.011808 -0.000000 -0.030445 12.00542 0.00000 8.82062 0.022469 -0.000000 -0.022152 6.66903 0.00000 0.36665 -0.022469 -0.000000 0.022152 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4049804676 eV energy without entropy= -676.4049804676 energy(sigma->0) = -676.40498047 d Force = 0.1835674E-02[ 0.163E-02, 0.205E-02] d Energy = 0.1783852E-02 0.518E-04 d Force = 0.4585865E+01[ 0.458E+01, 0.459E+01] d Ewald = 0.6198016E+01-0.161E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001784 1 .order -0.001798 -0.001980 -0.001615 (g-gl).g = 0.979E-02 g.g = 0.876E-02 gl.gl = 0.101E-01 g(Force) = 0.845E-02 g(Stress)= 0.308E-03 ortho =-0.132E-02 gamma = 0.96438 trial = 0.26458 opt step = 1.05832 (harmonic = 1.43419) maximal distance =0.01100529 next E = -676.408564 (d E = -0.00537) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2061681E-02 (-0.3526211E+00) number of electron 559.9999408 magnetization augmentation part 35.0160395 magnetization free energy = -0.676402988843E+03 energy without entropy= -0.676402988843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5097958E-02 (-0.7711205E-02) number of electron 559.9999408 magnetization augmentation part 35.0352048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.0011 free energy = -0.676408086801E+03 energy without entropy= -0.676408086801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6436391E-03 (-0.1857700E-03) number of electron 559.9999408 magnetization augmentation part 35.0392937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 1.0518 1.6592 free energy = -0.676407443162E+03 energy without entropy= -0.676407443162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1561758E-03 (-0.8794522E-04) number of electron 559.9999408 magnetization augmentation part 35.0367161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 2.0550 0.9980 0.9980 free energy = -0.676407286986E+03 energy without entropy= -0.676407286986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1204517E-04 (-0.1325435E-04) number of electron 559.9999408 magnetization augmentation part 35.0367161 magnetization free energy = -0.676407299031E+03 energy without entropy= -0.676407299031E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0768 2 -35.0768 3 -34.8308 4 -34.8308 5 -34.5471 6 -34.5471 7 -34.5471 8 -34.5471 9 -38.5749 10 -39.4889 11 -38.5647 12 -38.5647 13 -38.5554 14 -38.5554 15 -38.5554 16 -38.5554 17 -94.7744 18 -94.7744 19 -94.7744 20 -94.7744 21 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-0.044267 -0.005556 22.24817 3.12929 2.52007 -0.008343 -0.001688 -0.015395 15.97696 3.12929 6.51179 0.008343 -0.001688 0.015395 6.20221 4.83483 6.58628 0.008343 0.001688 0.015395 12.47343 4.83483 2.59456 -0.008343 0.001688 -0.015395 12.97114 0.00000 7.53406 -0.042518 -0.000000 0.027769 5.70450 0.00000 1.64678 0.042518 -0.000000 -0.027769 12.00623 0.00000 8.81669 0.017300 -0.000000 -0.020806 6.66941 0.00000 0.36414 -0.017300 -0.000000 0.020806 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4072990313 eV energy without entropy= -676.4072990313 energy(sigma->0) = -676.40729903 d Force = 0.2568490E-02[ 0.259E-03, 0.488E-02] d Energy = 0.2318564E-02 0.250E-03 d Force = 0.1372634E+02[ 0.137E+02, 0.137E+02] d Ewald = 0.1856693E+02-0.484E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1404925E-02 (-0.6436636E-01) number of electron 559.9999422 magnetization augmentation part 35.0271249 magnetization free energy = -0.676408691911E+03 energy without entropy= -0.676408691911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1138443E-02 (-0.1674506E-02) number of electron 559.9999422 magnetization augmentation part 35.0359294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 1.0625 free energy = -0.676409830354E+03 energy without entropy= -0.676409830354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1416377E-03 (-0.4108147E-04) number of electron 559.9999422 magnetization augmentation part 35.0366881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 1.1089 1.7678 free energy = -0.676409688716E+03 energy without entropy= -0.676409688716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1748978E-04 (-0.1984187E-04) number of electron 559.9999422 magnetization augmentation part 35.0366881 magnetization free energy = -0.676409671226E+03 energy without entropy= -0.676409671226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0756 2 -35.0756 3 -34.8297 4 -34.8297 5 -34.5423 6 -34.5423 7 -34.5423 8 -34.5423 9 -38.5752 10 -39.4879 11 -38.5680 12 -38.5680 13 -38.5558 14 -38.5558 15 -38.5558 16 -38.5558 17 -94.7716 18 -94.7715 19 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-.241E+01 -.321E-03 -.144E-06 0.215E-03 0.125E+02 -.312E-06 -.779E+02 -.128E+02 0.815E-07 0.860E+02 0.340E+00 -.847E-21 -.802E+01 -.208E-03 -.221E-06 0.389E-03 -.125E+02 0.312E-06 0.779E+02 0.128E+02 -.815E-07 -.860E+02 -.340E+00 0.847E-21 0.802E+01 0.208E-03 0.221E-06 -.389E-03 ----------------------------------------------------------------------------------------------- 0.825E-10 0.846E-10 0.255E-10 0.478E-12 -.372E-12 -.426E-12 -.355E-14 0.178E-14 -.178E-14 0.131E-10 -.181E-11 -.292E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20568 0.00000 3.85556 0.006011 -0.000000 0.000147 5.46970 0.00000 5.32343 -0.006011 -0.000000 -0.000147 2.89025 0.00000 8.50945 -0.007063 -0.000000 -0.002408 15.78513 0.00000 0.66954 0.007063 -0.000000 0.002408 22.59923 4.92987 7.72829 0.005848 0.002684 0.001045 15.62598 4.92987 1.30052 -0.005848 0.002684 -0.001045 5.85107 3.03275 1.37561 -0.005848 -0.002684 -0.001045 12.82431 3.03275 7.80338 0.005848 -0.002684 0.001045 9.33769 0.00000 4.58950 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.45023 3.98131 4.62704 0.000000 -0.000000 0.000000 14.22515 3.98131 4.55195 0.000000 -0.000000 0.000000 19.33258 3.97541 2.17469 -0.003673 0.008070 -0.005048 18.89263 3.97541 6.85412 0.003673 0.008070 0.005048 9.11772 3.98721 6.92921 0.003673 -0.008070 0.005048 9.55766 3.98721 2.24978 -0.003673 -0.008070 -0.005048 21.01921 5.27337 4.65931 -0.018390 -0.005210 -0.012364 17.20601 5.27337 4.36950 0.018390 -0.005210 0.012364 7.43109 2.68925 4.44459 0.018390 0.005210 0.012364 11.24429 2.68925 4.73440 -0.018390 0.005210 -0.012364 16.73651 2.68193 9.04689 0.019842 0.011519 0.016638 21.48871 2.68193 -0.01808 -0.019842 0.011519 -0.016638 11.71379 5.28069 0.05701 -0.019842 -0.011519 -0.016638 6.96159 5.28069 9.12198 0.019842 -0.011519 0.016638 3.89340 0.00000 2.41337 0.007784 -0.000000 -0.004536 14.78198 0.00000 6.76562 -0.007784 -0.000000 0.004536 2.03284 0.00000 5.39783 -0.006131 -0.000000 -0.010657 16.64254 0.00000 3.78117 0.006131 -0.000000 0.010657 22.99677 6.22995 1.11205 0.022862 -0.004324 0.011976 15.22844 6.22995 7.91676 -0.022862 -0.004324 -0.011976 5.45353 1.73267 7.99185 -0.022862 0.004324 -0.011976 13.22185 1.73267 1.18714 0.022862 0.004324 0.011976 20.13590 3.76846 8.43028 -0.020157 -0.011025 -0.025121 18.08931 3.76846 0.59853 0.020157 -0.011025 0.025121 8.31440 4.19416 0.67362 0.020157 0.011025 0.025121 10.36098 4.19416 8.50537 -0.020157 0.011025 -0.025121 20.63309 4.17280 3.76715 0.000288 0.023596 -0.003008 17.59212 4.17280 5.26165 -0.000288 0.023596 0.003008 7.81721 3.78982 5.33675 -0.000288 -0.023596 0.003008 10.85817 3.78982 3.84225 0.000288 -0.023596 -0.003008 20.44760 5.07127 6.00437 -0.015563 0.002800 0.002296 17.77761 5.07127 3.02444 0.015563 0.002800 -0.002296 8.00270 2.89135 3.09953 0.015563 -0.002800 -0.002296 10.67268 2.89135 6.07946 -0.015563 -0.002800 0.002296 20.56124 6.57912 4.08262 0.000575 0.000054 0.015436 17.66397 6.57912 4.94619 -0.000575 0.000054 -0.015436 7.88906 1.38349 5.02128 -0.000575 -0.000054 -0.015436 10.78632 1.38349 4.15771 0.000575 -0.000054 0.015436 20.09521 1.35958 8.83133 -0.022238 0.002438 0.011552 18.13000 1.35958 0.19748 0.022238 0.002438 -0.011552 8.35509 6.60303 0.27257 0.022238 -0.002438 -0.011552 10.32029 6.60303 8.90642 -0.022238 -0.002438 0.011552 20.97058 2.92774 1.36138 -0.032777 0.004308 0.012137 17.25464 2.92774 7.66743 0.032777 0.004308 -0.012137 7.47972 5.03488 7.74252 0.032777 -0.004308 -0.012137 11.19566 5.03488 1.43647 -0.032777 -0.004308 0.012137 22.50208 5.37246 4.77014 -0.008257 -0.007886 -0.008503 15.72313 5.37246 4.25866 0.008257 -0.007886 0.008503 5.94821 2.59016 4.33376 0.008257 0.007886 0.008503 12.72717 2.59016 4.84524 -0.008257 0.007886 -0.008503 3.40627 2.63409 0.12060 0.003112 -0.007653 -0.004675 15.26911 2.63409 9.05839 -0.003112 -0.007653 0.004675 25.04402 5.32852 8.98330 -0.003112 0.007653 0.004675 13.18119 5.32852 0.04551 0.003112 0.007653 -0.004675 0.82082 0.00000 2.28350 -0.000132 -0.000000 0.010360 17.85456 0.00000 6.89550 0.000132 -0.000000 -0.010360 9.79561 0.00000 6.57553 0.009098 -0.000000 0.010025 8.87977 0.00000 2.60346 -0.009098 -0.000000 -0.010025 3.51168 2.75122 6.03945 0.009215 -0.004291 -0.014241 15.16370 2.75122 3.13955 -0.009215 -0.004291 0.014241 24.93862 5.21140 3.06446 -0.009215 0.004291 0.014241 13.28660 5.21140 5.96435 0.009215 0.004291 -0.014241 20.02342 5.78964 1.43181 -0.002318 -0.027910 0.009922 18.20179 5.78964 7.59700 0.002318 -0.027910 -0.009922 8.42688 2.17298 7.67209 0.002318 0.027910 -0.009922 10.24851 2.17298 1.50690 -0.002318 0.027910 0.009922 19.36792 2.15805 6.03185 0.000040 0.018635 0.012610 18.85729 2.15805 2.99696 -0.000040 0.018635 -0.012610 9.08237 5.80457 3.07205 -0.000040 -0.018635 -0.012610 9.59301 5.80457 6.10694 0.000040 -0.018635 0.012610 3.55615 2.94524 3.13290 0.008579 0.013081 0.012822 15.11923 2.94524 6.04609 -0.008579 0.013081 -0.012822 24.89415 5.01738 5.97100 -0.008579 -0.013081 -0.012822 13.33107 5.01738 3.05781 0.008579 -0.013081 0.012822 12.02348 0.00000 7.83198 0.011381 -0.000000 0.014446 6.65190 0.00000 1.34701 -0.011381 -0.000000 -0.014446 1.78578 0.00000 2.04071 0.001146 -0.000000 0.014129 16.88960 0.00000 7.13828 -0.001146 -0.000000 -0.014129 0.89345 0.00000 3.27008 0.013409 -0.000000 0.012890 17.78193 0.00000 5.90891 -0.013409 -0.000000 -0.012890 10.71389 0.00000 6.98658 -0.005393 -0.000000 -0.017843 7.96149 0.00000 2.19242 0.005393 -0.000000 0.017843 9.20493 0.00000 7.34928 0.019969 -0.000000 -0.013820 9.47045 0.00000 1.82971 -0.019969 -0.000000 0.013820 4.14818 2.40289 6.74030 -0.025439 -0.006387 -0.013152 14.52720 2.40289 2.43870 0.025439 -0.006387 0.013152 24.30211 5.55973 2.36361 0.025439 0.006387 0.013152 13.92310 5.55973 6.66520 -0.025439 0.006387 -0.013152 2.97362 1.97957 5.74246 -0.000956 0.003921 0.004516 15.70176 1.97957 3.43654 0.000956 0.003921 -0.004516 25.47668 5.98305 3.36145 0.000956 -0.003921 -0.004516 12.74854 5.98305 5.66736 -0.000956 -0.003921 0.004516 20.94528 5.76116 1.07178 -0.004622 0.004594 -0.027760 17.27994 5.76116 7.95703 0.004622 0.004594 0.027760 7.50502 2.20146 8.03212 0.004622 -0.004594 0.027760 11.17036 2.20146 1.14687 -0.004622 -0.004594 -0.027760 20.13731 6.25948 2.29227 0.030703 0.001746 0.001198 18.08791 6.25948 6.73654 -0.030703 0.001746 -0.001198 8.31299 1.70314 6.81164 -0.030703 -0.001746 -0.001198 10.36239 1.70314 2.36736 0.030703 -0.001746 0.001198 20.15835 1.75049 5.62306 0.001245 0.005026 -0.002003 18.06686 1.75049 3.40574 -0.001245 0.005026 0.002003 8.29195 6.21213 3.48084 -0.001245 -0.005026 0.002003 10.38343 6.21213 5.69816 0.001245 -0.005026 -0.002003 18.94338 1.45447 6.56927 -0.017441 0.004269 -0.001446 19.28184 1.45447 2.45954 0.017441 0.004269 0.001446 9.50692 6.50814 2.53463 0.017441 -0.004269 0.001446 9.16846 6.50814 6.64436 -0.017441 -0.004269 -0.001446 3.68105 1.96965 3.02975 0.008090 -0.000584 -0.004871 14.99433 1.96965 6.14925 -0.008090 -0.000584 0.004871 24.76925 5.99297 6.07415 -0.008090 0.000584 0.004871 13.45596 5.99297 2.95466 0.008090 0.000584 -0.004871 22.24824 3.12807 2.51721 0.006540 0.005967 -0.001918 15.97698 3.12807 6.51160 -0.006540 0.005967 0.001918 6.20206 4.83454 6.58669 -0.006540 -0.005967 0.001918 12.47332 4.83454 2.59230 0.006540 -0.005967 -0.001918 12.97112 0.00000 7.53412 -0.006728 -0.000000 0.014121 5.70426 0.00000 1.64487 0.006728 -0.000000 -0.014121 12.00640 0.00000 8.81539 0.017103 -0.000000 -0.004410 6.66898 0.00000 0.36360 -0.017103 -0.000000 0.004410 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4096712264 eV energy without entropy= -676.4096712264 energy(sigma->0) = -676.40967123 d Force = 0.2332208E-02[ 0.787E-03, 0.388E-02] d Energy = 0.2372195E-02-0.400E-04 d Force = 0.6325676E+01[ 0.632E+01, 0.633E+01] d Ewald = 0.8292950E+01-0.197E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002372 1 .order -0.002283 -0.003810 -0.000756 (g-gl).g = 0.942E-02 g.g = 0.127E-01 gl.gl = 0.876E-02 g(Force) = 0.125E-01 g(Stress)= 0.154E-03 ortho =-0.264E-04 gamma = 1.07549 trial = 0.30118 opt step = 0.37574 (harmonic = 0.37574) maximal distance =0.00478570 next E = -676.409676 (d E = -0.00238) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 19.3 % volume of typ 2: 5.8 % volume of typ 3: 2.5 % volume of typ 4: 2.2 % volume of typ 5: 6.1 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.049 6.051 0.271 8.371 2 2.049 6.051 0.271 8.371 3 2.065 6.083 0.313 8.461 4 2.065 6.083 0.313 8.461 5 2.056 6.076 0.304 8.436 6 2.056 6.075 0.304 8.436 7 2.056 6.076 0.304 8.436 8 2.056 6.075 0.304 8.436 9 0.268 0.426 0.294 0.988 10 0.252 0.381 0.257 0.890 11 0.271 0.423 0.283 0.977 12 0.271 0.423 0.283 0.977 13 0.261 0.403 0.270 0.934 14 0.261 0.403 0.270 0.934 15 0.261 0.403 0.270 0.934 16 0.261 0.403 0.270 0.934 17 1.049 1.915 0.842 3.806 18 1.049 1.915 0.842 3.806 19 1.049 1.915 0.842 3.806 20 1.049 1.915 0.842 3.806 21 1.049 1.912 0.838 3.798 22 1.049 1.912 0.838 3.798 23 1.049 1.912 0.838 3.798 24 1.049 1.912 0.838 3.798 25 1.319 2.865 0.005 4.189 26 1.319 2.865 0.005 4.189 27 1.319 2.849 0.002 4.170 28 1.319 2.849 0.002 4.170 29 1.318 2.868 0.003 4.190 30 1.318 2.868 0.003 4.189 31 1.318 2.868 0.003 4.190 32 1.318 2.868 0.003 4.189 33 1.262 2.940 0.016 4.217 34 1.262 2.940 0.016 4.217 35 1.262 2.940 0.016 4.217 36 1.262 2.940 0.016 4.217 37 1.266 2.934 0.017 4.217 38 1.266 2.934 0.017 4.217 39 1.266 2.934 0.017 4.217 40 1.266 2.934 0.017 4.217 41 1.263 2.933 0.016 4.213 42 1.263 2.933 0.016 4.213 43 1.263 2.933 0.016 4.213 44 1.263 2.933 0.016 4.213 45 1.260 2.936 0.014 4.210 46 1.260 2.936 0.014 4.210 47 1.260 2.936 0.014 4.210 48 1.260 2.936 0.014 4.210 49 1.256 2.941 0.014 4.211 50 1.256 2.941 0.014 4.211 51 1.256 2.941 0.014 4.211 52 1.256 2.941 0.014 4.211 53 1.261 2.930 0.015 4.206 54 1.261 2.930 0.015 4.206 55 1.261 2.930 0.015 4.206 56 1.261 2.930 0.015 4.206 57 1.261 2.933 0.015 4.209 58 1.261 2.933 0.015 4.209 59 1.261 2.933 0.015 4.209 60 1.261 2.933 0.015 4.209 61 1.271 2.907 0.018 4.195 62 1.271 2.907 0.018 4.195 63 1.271 2.907 0.018 4.195 64 1.271 2.907 0.018 4.195 65 1.240 2.965 0.013 4.217 66 1.240 2.965 0.013 4.217 67 1.233 3.001 0.012 4.246 68 1.233 3.001 0.012 4.246 69 1.240 2.974 0.012 4.226 70 1.240 2.974 0.012 4.226 71 1.240 2.974 0.012 4.226 72 1.240 2.974 0.012 4.226 73 1.245 2.969 0.014 4.228 74 1.245 2.969 0.014 4.228 75 1.245 2.969 0.014 4.228 76 1.245 2.969 0.014 4.228 77 1.237 2.990 0.013 4.239 78 1.237 2.990 0.013 4.239 79 1.237 2.990 0.013 4.239 80 1.237 2.990 0.013 4.239 81 1.234 2.997 0.012 4.242 82 1.234 2.997 0.012 4.242 83 1.234 2.997 0.012 4.242 84 1.234 2.997 0.012 4.242 85 1.240 2.972 0.012 4.224 86 1.240 2.972 0.012 4.224 87 0.145 0.006 0.000 0.151 88 0.145 0.006 0.000 0.151 89 0.147 0.006 0.000 0.153 90 0.147 0.006 0.000 0.153 91 0.138 0.006 0.000 0.145 92 0.138 0.006 0.000 0.145 93 0.154 0.006 0.000 0.160 94 0.154 0.006 0.000 0.160 95 0.141 0.006 0.000 0.147 96 0.141 0.006 0.000 0.147 97 0.141 0.006 0.000 0.147 98 0.141 0.006 0.000 0.147 99 0.148 0.006 0.000 0.154 100 0.148 0.006 0.000 0.154 101 0.148 0.006 0.000 0.154 102 0.148 0.006 0.000 0.154 103 0.147 0.006 0.000 0.153 104 0.147 0.006 0.000 0.153 105 0.147 0.006 0.000 0.153 106 0.147 0.006 0.000 0.153 107 0.150 0.006 0.000 0.156 108 0.150 0.006 0.000 0.156 109 0.150 0.006 0.000 0.156 110 0.150 0.006 0.000 0.156 111 0.150 0.006 0.000 0.156 112 0.150 0.006 0.000 0.156 113 0.150 0.006 0.000 0.156 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.150 0.006 0.000 0.156 117 0.150 0.006 0.000 0.156 118 0.150 0.006 0.000 0.156 119 0.147 0.006 0.000 0.154 120 0.147 0.006 0.000 0.154 121 0.147 0.006 0.000 0.154 122 0.147 0.006 0.000 0.154 123 0.143 0.006 0.000 0.149 124 0.143 0.006 0.000 0.149 125 0.143 0.006 0.000 0.149 126 0.143 0.006 0.000 0.149 127 0.146 0.006 0.000 0.152 128 0.146 0.006 0.000 0.152 129 0.148 0.006 0.000 0.154 130 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 111.61 249.71 12.11 373.42 total amount of memory used by VASP MPI-rank0 237961. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 155430. kBytes fftplans : 3754. kBytes grid : 18493. kBytes one-center: 1054. kBytes wavefun : 29230. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7406.805 User time (sec): 7400.695 System time (sec): 6.110 Elapsed time (sec): 7426.429 Maximum memory used (kb): 298012. Average memory used (kb): N/A Minor page faults: 722292 Major page faults: 0 Voluntary context switches: 5095