vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.05.19 09:00:10 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 183 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE Zr_sv 04Jan2005 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Zr_sv 04Jan2005 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 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 = 6 number of lm-projection operators is LMMAX = 18 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 Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 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 C 08Apr2002 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 H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.60 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07 0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07 1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07 1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06 2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06 2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Zr_sv 04Jan2005 : energy of atom 1 EATOM=-1284.2219 kinetic energy error for atom= 0.0075 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 3 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 5 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (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: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.172 0.122 0.348- 44 1.95 45 2.01 72 2.02 33 2.03 8 3.09 24 3.11 2 0.296 0.683 0.905- 89 1.65 81 1.77 69 1.91 32 2.28 21 2.42 27 2.47 29 2.69 25 3.04 12 3.43 3 0.334 0.055 0.220- 80 0.79 5 1.74 42 1.75 37 1.99 20 2.12 41 2.44 47 2.58 24 3.03 19 3.37 6 3.42 11 3.43 4 0.376 0.381 0.135- 54 2.03 36 2.22 48 2.33 7 2.36 79 2.47 41 2.52 69 2.53 5 3.19 27 3.37 5 0.286 0.157 0.125- 3 1.74 37 1.79 49 1.94 41 2.16 80 2.16 45 2.17 36 2.33 44 2.49 6 3.04 4 3.19 11 3.19 20 3.34 16 3.48 6 0.368 0.154 0.895- 11 0.32 57 1.86 37 2.00 96 2.11 51 2.21 86 2.36 12 3.00 5 3.04 20 3.13 3 3.42 13 3.47 7 0.470 0.314 0.099- 14 1.66 54 2.35 4 2.36 23 3.24 8 0.242 0.372 0.343- 44 1.86 77 1.93 40 1.97 41 2.06 33 2.25 52 2.47 17 3.09 1 3.09 9 0.171 0.116 0.851- 88 1.90 61 2.02 60 2.05 49 2.13 32 3.12 13 3.15 16 3.23 10 0.618 0.509 0.717- 62 1.78 87 2.12 50 2.53 23 2.67 31 3.35 11 0.375 0.128 0.895- 6 0.32 37 2.00 96 2.01 86 2.05 51 2.07 57 2.11 20 2.94 5 3.19 12 3.29 3 3.43 12 0.331 0.417 0.769- 64 0.98 57 1.61 38 2.07 16 2.32 54 2.56 52 2.61 6 3.00 27 3.16 29 3.28 11 3.29 2 3.43 13 3.44 13 0.269 0.169 0.640- 33 1.93 61 1.93 60 2.04 57 2.25 53 2.29 96 2.36 52 2.37 9 3.15 12 3.44 16 3.46 6 3.47 14 0.520 0.405 0.019- 23 1.59 7 1.66 15 0.553 0.004 0.890- 94 1.24 66 1.59 30 2.60 26 3.08 16 0.241 0.379 0.858- 56 1.85 60 2.02 93 2.06 36 2.13 49 2.28 12 2.32 64 2.48 57 2.51 25 3.05 9 3.23 13 3.46 5 3.48 17 0.174 0.620 0.352- 40 1.95 65 1.96 76 1.99 77 2.06 8 3.09 24 3.15 21 3.33 18 0.567 0.746 0.236- 75 0.55 71 1.52 22 2.37 19 0.369 0.748 0.339- 73 1.26 74 1.39 85 2.47 20 2.66 22 2.89 21 3.08 24 3.24 3 3.37 20 0.384 0.927 0.128- 74 1.67 86 1.95 47 2.11 3 2.12 37 2.14 68 2.28 80 2.47 19 2.66 11 2.94 22 3.04 6 3.13 5 3.34 21 0.282 0.675 0.140- 69 1.99 73 2.08 77 2.15 81 2.19 76 2.22 2 2.42 48 2.46 68 2.56 19 3.08 17 3.33 32 3.35 24 3.39 22 0.485 0.845 0.309- 74 1.94 75 1.98 47 2.25 18 2.37 67 2.46 82 2.51 78 2.61 19 2.89 20 3.04 23 0.565 0.506 0.948- 14 1.59 62 2.22 10 2.67 7 3.24 24 0.244 0.874 0.352- 72 1.95 76 1.99 45 2.08 84 2.25 65 2.25 73 2.33 80 2.35 3 3.03 1 3.11 17 3.15 19 3.24 21 3.39 29 3.41 25 0.172 0.624 0.857- 81 1.88 56 1.95 92 2.06 93 2.08 2 3.04 16 3.05 29 3.07 32 3.17 26 0.583 0.897 0.636- 82 1.74 91 1.79 94 2.37 55 2.52 31 2.91 15 3.08 30 3.44 27 0.398 0.630 0.890- 83 1.45 69 1.99 54 2.12 90 2.43 89 2.47 2 2.47 95 2.50 30 2.87 12 3.16 31 3.35 4 3.37 28 0.365 0.913 0.628- 84 1.94 70 1.96 35 2.03 90 2.09 89 2.18 53 2.32 96 2.41 63 2.51 29 3.29 30 3.35 29 0.267 0.687 0.651- 92 1.79 38 1.94 93 2.02 65 2.04 89 2.06 84 2.16 85 2.24 64 2.38 2 2.69 25 3.07 32 3.17 12 3.28 28 3.29 24 3.41 30 0.470 0.853 0.851- 83 1.51 90 1.98 66 1.99 86 2.08 91 2.23 35 2.30 63 2.40 94 2.50 15 2.60 27 2.87 31 2.90 28 3.35 26 3.44 31 0.500 0.690 0.659- 91 1.89 35 1.95 90 2.05 67 2.18 62 2.19 95 2.21 82 2.26 87 2.59 30 2.90 26 2.91 10 3.35 27 3.35 32 0.247 0.872 0.862- 88 1.96 92 2.08 68 2.14 81 2.16 61 2.16 2 2.28 89 2.40 96 2.47 9 3.12 25 3.17 29 3.17 21 3.35 33 0.226 0.185 0.478- 13 1.93 1 2.03 8 2.25 34 0.586 0.250 0.847- 59 1.43 35 0.430 0.788 0.667- 90 0.39 31 1.95 28 2.03 30 2.30 36 0.295 0.369 0.025- 16 2.13 4 2.22 5 2.33 37 0.319 0.048 0.030- 68 1.60 5 1.79 3 1.99 11 2.00 6 2.00 20 2.14 38 0.311 0.546 0.602- 85 1.08 64 1.57 29 1.94 12 2.07 39 0.652 0.230 0.087- 40 0.179 0.442 0.437- 17 1.95 8 1.97 41 0.305 0.255 0.289- 8 2.06 5 2.16 3 2.44 4 2.52 42 0.376 0.121 0.333- 3 1.75 43 0.795 0.228 0.392- 99 1.33 44 0.210 0.264 0.235- 8 1.86 1 1.95 5 2.49 45 0.219 0.037 0.223- 1 2.01 24 2.08 5 2.17 46 0.668 0.128 0.788- 47 0.444 0.032 0.222- 20 2.11 22 2.25 3 2.58 48 0.340 0.511 0.278- 4 2.33 21 2.46 49 0.234 0.177 0.977- 5 1.94 9 2.13 16 2.28 50 0.583 0.363 0.561- 10 2.53 51 0.461 0.152 0.929- 11 2.07 6 2.21 52 0.307 0.368 0.534- 13 2.37 8 2.47 12 2.61 53 0.349 0.122 0.527- 13 2.29 28 2.32 54 0.406 0.429 0.948- 4 2.03 27 2.12 7 2.35 12 2.56 55 0.568 0.129 0.542- 26 2.52 56 0.177 0.443 0.934- 16 1.85 25 1.95 57 0.324 0.265 0.776- 12 1.61 6 1.86 11 2.11 13 2.25 16 2.51 58 0.440 0.284 0.670- 59 0.551 0.266 0.731- 34 1.43 60 0.210 0.265 0.733- 16 2.02 13 2.04 9 2.05 61 0.219 0.035 0.722- 13 1.93 9 2.02 32 2.16 62 0.542 0.509 0.737- 10 1.78 31 2.19 23 2.22 63 0.445 0.042 0.698- 30 2.40 28 2.51 64 0.322 0.509 0.755- 12 0.98 38 1.57 29 2.38 16 2.48 65 0.227 0.682 0.475- 17 1.96 29 2.04 24 2.25 66 0.512 0.919 0.993- 15 1.59 30 1.99 67 0.459 0.660 0.476- 31 2.18 22 2.46 68 0.300 0.904 0.024- 37 1.60 32 2.14 20 2.28 21 2.56 69 0.345 0.606 0.043- 2 1.91 21 1.99 27 1.99 4 2.53 70 0.413 0.946 0.470- 28 1.96 71 0.615 0.694 0.162- 18 1.52 72 0.179 0.939 0.441- 24 1.95 1 2.02 73 0.321 0.760 0.286- 19 1.26 21 2.08 24 2.33 74 0.407 0.817 0.252- 19 1.39 20 1.67 22 1.94 75 0.554 0.745 0.280- 18 0.55 22 1.98 76 0.210 0.764 0.232- 24 1.99 17 1.99 21 2.22 77 0.223 0.530 0.229- 8 1.93 17 2.06 21 2.15 78 0.562 0.021 0.244- 22 2.61 79 0.431 0.539 0.236- 4 2.47 80 0.319 0.014 0.281- 3 0.79 5 2.16 24 2.35 20 2.47 81 0.226 0.684 0.968- 2 1.77 25 1.88 32 2.16 21 2.19 82 0.531 0.867 0.525- 26 1.74 31 2.26 22 2.51 83 0.441 0.727 0.902- 27 1.45 30 1.51 84 0.300 0.857 0.531- 28 1.94 29 2.16 24 2.25 85 0.340 0.612 0.547- 38 1.08 29 2.24 19 2.47 86 0.407 0.947 0.942- 20 1.95 11 2.05 30 2.08 6 2.36 87 0.575 0.572 0.536- 10 2.12 31 2.59 88 0.179 0.943 0.935- 9 1.90 32 1.96 89 0.324 0.765 0.769- 2 1.65 29 2.06 28 2.18 32 2.40 27 2.47 90 0.430 0.787 0.705- 35 0.39 30 1.98 31 2.05 28 2.09 27 2.43 91 0.547 0.785 0.758- 26 1.79 31 1.89 30 2.23 92 0.212 0.766 0.728- 29 1.79 25 2.06 32 2.08 93 0.217 0.536 0.723- 29 2.02 16 2.06 25 2.08 94 0.538 0.029 0.772- 15 1.24 26 2.37 30 2.50 95 0.438 0.533 0.702- 31 2.21 27 2.50 96 0.324 0.027 0.791- 11 2.01 6 2.11 13 2.36 28 2.41 32 2.47 97 0.770 0.179 0.926- 98 0.893 0.199 0.443- 116 0.82 99 0.779 0.185 0.516- 43 1.33 100 0.753 0.530 0.641- 114 1.28 101 0.982 0.603 0.520- 102 0.773 0.513 0.361- 103 0.901 0.979 0.427- 104 0.844 0.203 0.697- 105 0.679 0.667 0.653- 106 0.787 0.563 0.825- 107 0.819 0.657 0.568- 108 0.881 0.425 0.668- 109 0.898 0.378 0.451- 110 0.978 0.778 0.514- 111 0.811 0.681 0.378- 112 0.794 0.435 0.239- 113 0.682 0.555 0.343- 114 0.754 0.584 0.520- 100 1.28 115 0.825 0.053 0.460- 116 0.876 0.149 0.404- 98 0.82 117 0.878 0.291 0.786- 118 0.813 0.089 0.797- 119 0.910 0.171 0.687- 120 0.747 0.061 0.221- ----------------------------------------------------------------------------- | | | 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 !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple monoclinic cell. ALAT = 10.2504199986 B/A-ratio = 2.2886886589 C/A-ratio = 1.0319655196 COS(beta) = -0.1603067240 Lattice vectors: A1 = ( 0.0000000000, 1.6432112500, 10.1178538700) A2 = ( -23.4600200000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, -10.5780800000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2510.8665 direct lattice vectors reciprocal lattice vectors 23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000 0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173 0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189 length of vectors 23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189 position of ions in fractional coordinates (direct lattice) 0.172223740 0.122428220 0.348152110 0.296300740 0.683457720 0.904581200 0.334312280 0.054513010 0.219662970 0.376201120 0.380961470 0.135387670 0.286458310 0.156735090 0.124828210 0.367671180 0.154069250 0.894797500 0.469799150 0.313628350 0.099331100 0.241995260 0.371531560 0.342547310 0.171115290 0.115643840 0.850573460 0.617676930 0.509132120 0.716812710 0.374864640 0.128089240 0.894819430 0.330879190 0.417130620 0.769474330 0.269434310 0.169297200 0.640163280 0.520185490 0.405280000 0.019435100 0.552804770 0.004131610 0.889503990 0.240517320 0.378617030 0.858077810 0.173623360 0.619661280 0.352100260 0.566809890 0.746223470 0.235884890 0.369008850 0.748338610 0.338991610 0.384304200 0.926731940 0.127654680 0.281871620 0.674646110 0.139785360 0.484524590 0.844540660 0.309237660 0.565120090 0.505995990 0.948269960 0.243507790 0.874323050 0.352419320 0.171839770 0.623950280 0.857161900 0.583130160 0.897053270 0.636134950 0.398369290 0.629655350 0.890140980 0.364578590 0.912678350 0.627533930 0.266760420 0.686765190 0.650880140 0.469572380 0.852633030 0.850901020 0.500296570 0.690241930 0.659135100 0.247129960 0.871580620 0.861788530 0.226447890 0.184990120 0.478079840 0.585524960 0.250381750 0.846974590 0.430282370 0.787528480 0.667099160 0.295145050 0.369496310 0.025253870 0.319057240 0.047773040 0.030060170 0.310697790 0.545870370 0.602368060 0.651997250 0.229648870 0.087130280 0.179214620 0.441624040 0.436974310 0.305089800 0.254847700 0.289099860 0.375819300 0.120517390 0.333377290 0.794951940 0.227569400 0.392331460 0.209893590 0.263781240 0.235355030 0.218832610 0.037129510 0.222530140 0.668280410 0.128007000 0.787571530 0.443680890 0.032002360 0.221874790 0.339593530 0.511362820 0.278123770 0.233638640 0.177470960 0.977485530 0.583296220 0.362933600 0.560807160 0.460816440 0.152045800 0.928679210 0.306750860 0.367743320 0.533716820 0.348714820 0.122296410 0.527234810 0.405965620 0.428860470 0.948359100 0.567649750 0.129217950 0.541743440 0.177480260 0.443039700 0.933574530 0.323894630 0.265092510 0.775932450 0.440495720 0.283514200 0.669905510 0.551156560 0.266028690 0.730687850 0.210451660 0.265224900 0.732802470 0.219036620 0.034728340 0.721817610 0.542280230 0.509247930 0.737343150 0.445114670 0.041785440 0.698181910 0.321552960 0.508969360 0.755090050 0.226871670 0.681723290 0.475352920 0.512296810 0.918886950 0.993086850 0.458808100 0.659541360 0.475949430 0.299875560 0.903621790 0.024076090 0.345222400 0.606279860 0.043180520 0.412725000 0.946170250 0.469931720 0.615335110 0.693745810 0.162361490 0.179017420 0.939279980 0.441444220 0.320535400 0.760372650 0.285845000 0.407244930 0.817186040 0.251895900 0.553638620 0.745003040 0.279926090 0.210137550 0.764289340 0.232337260 0.223348670 0.530268700 0.229223220 0.561814330 0.020620040 0.243525580 0.431462350 0.538964210 0.235782360 0.319285140 0.013741810 0.281451930 0.226139700 0.684336070 0.967596940 0.530880130 0.867208420 0.524828580 0.440556880 0.726990040 0.902328550 0.300405760 0.857217760 0.530840600 0.340348510 0.611643810 0.546507310 0.407254640 0.947056530 0.942275550 0.574569800 0.572387460 0.536160430 0.179130780 0.942692680 0.934691440 0.323756260 0.764765040 0.768595640 0.429568450 0.787078390 0.705389880 0.547491740 0.784826250 0.758290310 0.211564850 0.765656290 0.727967740 0.217354630 0.535500290 0.723004160 0.538105940 0.029133050 0.771996460 0.437635950 0.533302890 0.701998590 0.324441410 0.026677020 0.791177450 0.769536280 0.178747340 0.925971170 0.893270310 0.199476810 0.442602940 0.779030530 0.184569120 0.516087410 0.752743130 0.529760250 0.641162860 0.982095190 0.603028180 0.519618960 0.773216520 0.513413180 0.360731100 0.900534620 0.979023590 0.427212590 0.844425740 0.202979430 0.697452510 0.679312770 0.666772470 0.653499000 0.786643320 0.563080080 0.824866590 0.818580450 0.657406230 0.567875350 0.880539600 0.425113520 0.667685520 0.898308360 0.377538310 0.451068580 0.978252980 0.777928910 0.513946430 0.811250130 0.680672680 0.377791680 0.794498830 0.435390660 0.238895330 0.682081040 0.555217920 0.343423790 0.754266040 0.583559230 0.519789000 0.825094670 0.052563330 0.459565470 0.875978560 0.149134070 0.404246590 0.877678850 0.290731210 0.786183730 0.813221210 0.088642740 0.797362980 0.909722850 0.170815900 0.687121640 0.746898690 0.061182280 0.220903840 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.042625710 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.047267557 -0.007676587 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.049417595 0.000000000 0.000000000 0.500000000 Length of vectors 0.042625710 0.047886866 0.049417595 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.047268 -0.007677 1.000000 0.000000 0.000000 0.049418 1.000000 0.000000 0.047268 0.041741 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 492 number of dos NEDOS = 301 number of ions NIONS = 120 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 324000 max r-space proj IRMAX = 2471 max aug-charges IRDMAX= 5565 dimension x,y,z NGX = 120 NGY = 54 NGZ = 50 dimension x,y,z NGXF= 240 NGYF= 108 NGZF= 100 support grid NGXF= 240 NGYF= 108 NGZF= 100 ions per type = 32 65 1 1 5 16 NGX,Y,Z is equivalent to a cutoff of 8.50, 8.49, 8.11 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.01, 16.97, 16.22 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 38.26 17.25 16.72*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 183; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.126E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 91.22 16.00 28.09 14.00 12.01 1.00 Ionic Valenz ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 819.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.51E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 20.92 141.20 Fermi-wavevector in a.u.,A,eV,Ry = 1.126925 2.129579 17.278847 1.269959 Thomas-Fermi vector in A = 2.263609 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 82 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2510.87 direct lattice vectors reciprocal lattice vectors 23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000 0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173 0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189 length of vectors 23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04726756 -0.00767659 0.250 0.00000000 0.00000000 0.04941759 0.250 0.00000000 0.04726756 0.04174101 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.17222374 0.12242822 0.34815211 0.29630074 0.68345772 0.90458120 0.33431228 0.05451301 0.21966297 0.37620112 0.38096147 0.13538767 0.28645831 0.15673509 0.12482821 0.36767118 0.15406925 0.89479750 0.46979915 0.31362835 0.09933110 0.24199526 0.37153156 0.34254731 0.17111529 0.11564384 0.85057346 0.61767693 0.50913212 0.71681271 0.37486464 0.12808924 0.89481943 0.33087919 0.41713062 0.76947433 0.26943431 0.16929720 0.64016328 0.52018549 0.40528000 0.01943510 0.55280477 0.00413161 0.88950399 0.24051732 0.37861703 0.85807781 0.17362336 0.61966128 0.35210026 0.56680989 0.74622347 0.23588489 0.36900885 0.74833861 0.33899161 0.38430420 0.92673194 0.12765468 0.28187162 0.67464611 0.13978536 0.48452459 0.84454066 0.30923766 0.56512009 0.50599599 0.94826996 0.24350779 0.87432305 0.35241932 0.17183977 0.62395028 0.85716190 0.58313016 0.89705327 0.63613495 0.39836929 0.62965535 0.89014098 0.36457859 0.91267835 0.62753393 0.26676042 0.68676519 0.65088014 0.46957238 0.85263303 0.85090102 0.50029657 0.69024193 0.65913510 0.24712996 0.87158062 0.86178853 0.22644789 0.18499012 0.47807984 0.58552496 0.25038175 0.84697459 0.43028237 0.78752848 0.66709916 0.29514505 0.36949631 0.02525387 0.31905724 0.04777304 0.03006017 0.31069779 0.54587037 0.60236806 0.65199725 0.22964887 0.08713028 0.17921462 0.44162404 0.43697431 0.30508980 0.25484770 0.28909986 0.37581930 0.12051739 0.33337729 0.79495194 0.22756940 0.39233146 0.20989359 0.26378124 0.23535503 0.21883261 0.03712951 0.22253014 0.66828041 0.12800700 0.78757153 0.44368089 0.03200236 0.22187479 0.33959353 0.51136282 0.27812377 0.23363864 0.17747096 0.97748553 0.58329622 0.36293360 0.56080716 0.46081644 0.15204580 0.92867921 0.30675086 0.36774332 0.53371682 0.34871482 0.12229641 0.52723481 0.40596562 0.42886047 0.94835910 0.56764975 0.12921795 0.54174344 0.17748026 0.44303970 0.93357453 0.32389463 0.26509251 0.77593245 0.44049572 0.28351420 0.66990551 0.55115656 0.26602869 0.73068785 0.21045166 0.26522490 0.73280247 0.21903662 0.03472834 0.72181761 0.54228023 0.50924793 0.73734315 0.44511467 0.04178544 0.69818191 0.32155296 0.50896936 0.75509005 0.22687167 0.68172329 0.47535292 0.51229681 0.91888695 0.99308685 0.45880810 0.65954136 0.47594943 0.29987556 0.90362179 0.02407609 0.34522240 0.60627986 0.04318052 0.41272500 0.94617025 0.46993172 0.61533511 0.69374581 0.16236149 0.17901742 0.93927998 0.44144422 0.32053540 0.76037265 0.28584500 0.40724493 0.81718604 0.25189590 0.55363862 0.74500304 0.27992609 0.21013755 0.76428934 0.23233726 0.22334867 0.53026870 0.22922322 0.56181433 0.02062004 0.24352558 0.43146235 0.53896421 0.23578236 0.31928514 0.01374181 0.28145193 0.22613970 0.68433607 0.96759694 0.53088013 0.86720842 0.52482858 0.44055688 0.72699004 0.90232855 0.30040576 0.85721776 0.53084060 0.34034851 0.61164381 0.54650731 0.40725464 0.94705653 0.94227555 0.57456980 0.57238746 0.53616043 0.17913078 0.94269268 0.93469144 0.32375626 0.76476504 0.76859564 0.42956845 0.78707839 0.70538988 0.54749174 0.78482625 0.75829031 0.21156485 0.76565629 0.72796774 0.21735463 0.53550029 0.72300416 0.53810594 0.02913305 0.77199646 0.43763595 0.53330289 0.70199859 0.32444141 0.02667702 0.79117745 0.76953628 0.17874734 0.92597117 0.89327031 0.19947681 0.44260294 0.77903053 0.18456912 0.51608741 0.75274313 0.52976025 0.64116286 0.98209519 0.60302818 0.51961896 0.77321652 0.51341318 0.36073110 0.90053462 0.97902359 0.42721259 0.84442574 0.20297943 0.69745251 0.67931277 0.66677247 0.65349900 0.78664332 0.56308008 0.82486659 0.81858045 0.65740623 0.56787535 0.88053960 0.42511352 0.66768552 0.89830836 0.37753831 0.45106858 0.97825298 0.77792891 0.51394643 0.81125013 0.68067268 0.37779168 0.79449883 0.43539066 0.23889533 0.68208104 0.55521792 0.34342379 0.75426604 0.58355923 0.51978900 0.82509467 0.05256333 0.45956547 0.87597856 0.14913407 0.40424659 0.87767885 0.29073121 0.78618373 0.81322121 0.08864274 0.79736298 0.90972285 0.17081590 0.68712164 0.74689869 0.06118228 0.22090384 position of ions in cartesian coordinates (Angst): 4.04037238 1.86714297 3.52255217 6.95122129 8.71608844 9.15242040 7.84297278 0.93759564 2.22251783 8.82568580 4.25231145 1.36983266 6.72031768 1.86307544 1.26299359 8.62557324 3.10009817 9.05343035 11.02149745 3.48080776 1.00501755 5.67721364 4.49296816 3.46584363 4.01436813 2.62096167 8.60597797 14.49071313 6.56351501 7.25260625 8.79433195 2.82531558 9.05365223 7.76243241 5.67684994 7.78542883 6.32093430 2.84276283 6.47707852 12.20356200 4.31902024 0.19664150 12.96881096 1.50534746 8.99987139 5.64254114 5.41504434 8.68190589 4.07320750 7.13340170 3.56249898 13.29737136 8.28122027 2.38664885 8.65695500 8.47302051 3.42986757 9.01578422 10.01280821 1.29159140 6.61271384 7.36615740 1.41432785 11.36695657 9.44176147 3.12882145 13.25772861 6.91067393 9.59445688 5.71269762 9.82775856 3.56572718 4.03136444 8.00869406 8.67263885 13.68024522 10.53440536 6.43632047 9.34575151 8.12323434 9.00631636 8.55302101 10.68555541 6.34929660 6.25820479 8.33419069 6.58551014 11.01617743 10.41743053 8.60929218 11.73696754 8.38453257 6.66903262 5.79767380 10.63575013 8.71945041 5.31247203 2.74242646 4.83714196 13.73642727 4.04031636 8.56956513 10.09443301 9.42672411 6.74961182 6.92410878 3.95005897 0.25551497 7.48508923 0.55474225 0.30414441 7.28897637 6.76407842 6.09467201 15.29586852 2.57241758 0.88157144 4.20437857 5.38957553 4.42124221 7.15741281 3.17085150 2.92507014 8.81672829 1.82265191 3.37306270 18.64958841 3.05193079 3.96955238 4.92410782 3.17703709 2.38128780 5.13381741 0.75842296 2.25152744 15.67787178 2.64821468 7.96853365 10.40876255 0.70311068 2.24489670 7.96687101 5.86625293 2.81401566 5.48116717 3.48351723 9.89005575 13.68414099 4.76066529 5.67416489 10.81076290 3.13436876 9.39624054 7.19638131 4.76702774 5.40006879 8.18085665 2.16001938 5.33448476 9.52396156 6.09487470 9.59535879 13.31707449 2.25707673 5.48128096 4.16369045 6.22056956 9.44577067 7.59857450 4.07919071 7.85077114 10.33403840 4.09983216 6.77800606 12.93014392 4.01474726 7.39299289 4.93720015 4.00971947 7.41438831 5.13860349 1.55345798 7.30324510 12.72190504 6.59847590 7.46033024 10.44239906 1.58927010 7.06410254 7.54363887 6.62469107 7.63989078 5.32241392 7.99242877 4.80955138 12.01849341 11.35191115 10.04790763 10.76364720 7.75876673 4.81558678 7.03508664 9.59814569 0.24359836 8.09892441 6.48423158 0.43689419 9.68253675 10.78086169 4.75470047 14.43577399 7.60529290 1.64274983 4.19975225 10.66116488 4.46646811 7.51976689 8.51298644 2.89213794 9.55397420 9.05817748 2.54864591 12.98837310 8.34067946 2.83225127 4.92983113 8.46649298 2.35075445 5.23976427 5.98588690 2.31924704 13.18017542 0.61828441 2.46395623 10.12211536 6.08864676 2.38561146 7.49043577 0.60784694 2.84768950 5.30524188 8.82892787 9.79000444 12.45445847 10.03580427 5.31013888 10.33547322 9.17287523 9.12962841 7.04752514 9.94000129 5.37096762 7.98458285 7.36804411 5.52948110 9.55420200 11.56639752 9.53380632 13.47941900 6.93578519 5.42479288 4.20241168 11.50777407 9.45707140 7.59532833 9.35271078 7.77653837 10.07768443 9.48488276 7.13703173 12.84416717 9.54798603 7.67227055 4.96331561 9.29537827 7.36547122 5.09914397 6.85261348 7.31525044 12.62397611 1.57672500 7.81094737 10.26694814 6.79485262 7.10271915 7.61140197 1.58226334 8.00501782 18.05333652 3.41236991 9.36884099 20.95613934 2.83737178 4.47819187 18.27607181 2.80042755 5.22169700 17.65936888 6.65741233 6.48719212 23.03997280 7.23272405 5.25742871 18.13967502 6.02368309 3.64982456 21.12656020 11.05819039 4.32247456 19.81024475 3.29319446 7.05672258 15.93669117 8.12700944 6.61200739 18.45466802 7.31173619 8.34587962 19.20391373 7.88723486 5.74567981 20.65747663 5.59403318 6.75554452 21.07433209 4.73483141 4.56384598 22.94983448 9.07351680 5.20003488 19.03194427 7.82100160 3.82244101 18.63895844 4.99815273 2.41710804 16.00163484 6.43745741 3.47471172 17.69509638 7.02705935 5.25914915 19.35673746 1.31118226 4.64981627 20.55047454 2.24181467 4.09010793 20.59036337 4.36724395 7.95449210 19.07818585 2.24790581 8.06760211 21.34211626 2.93599026 6.95219634 17.52225821 1.01018273 2.23507277 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45575 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 45652 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 45608 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 45608 maximum and minimum number of plane-waves per node : 45652 45575 maximum number of plane-waves: 45652 maximum index in each direction: IXMAX= 38 IYMAX= 17 IZMAX= 16 IXMIN= -38 IYMIN= -17 IZMIN= -17 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 160 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 668783. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 23559. kBytes fftplans : 30894. kBytes grid : 90339. kBytes one-center: 1866. kBytes wavefun : 492125. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 77 NGY = 35 NGZ = 33 (NGX =240 NGY =108 NGZ =100) gives a total of 88935 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 819.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2351 Maximum index for augmentation-charges 1752 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.130 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 2x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 4557 total energy-change (2. order) : 0.1303569E+05 (-0.3936529E+05) number of electron 819.0000000 magnetization augmentation part 819.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1702.69482659 Ewald energy TEWEN = 198741.11543475 -Hartree energ DENC = -255852.35867768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3578.59016912 PAW double counting = 55525.36779404 -55021.89584449 entropy T*S EENTRO = -0.00267527 eigenvalues EBANDS = -6132.62141860 atomic energy EATOM = 70494.80284956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 13035.69245802 eV energy without entropy = 13035.69513329 energy(sigma->0) = 13035.69334978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4719 total energy-change (2. order) :-0.8054774E+04 (-0.7789890E+04) number of electron 819.0000000 magnetization augmentation part 819.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1702.69482659 Ewald energy TEWEN = 198741.11543475 -Hartree energ DENC = -255852.35867768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3578.59016912 PAW double counting = 55525.36779404 -55021.89584449 entropy T*S EENTRO = -0.02555141 eigenvalues EBANDS = -14187.37249163 atomic energy EATOM = 70494.80284956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4980.91850885 eV energy without entropy = 4980.94406026 energy(sigma->0) = 4980.92702599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 5457 total energy-change (2. order) :-0.9753483E+03 (-0.9469405E+03) number of electron 819.0000000 magnetization augmentation part 819.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1702.69482659 Ewald energy TEWEN = 198741.11543475 -Hartree energ DENC = -255852.35867768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3578.59016912 PAW double counting = 55525.36779404 -55021.89584449 entropy T*S EENTRO = -0.02643073 eigenvalues EBANDS = -15162.71989688 atomic energy EATOM = 70494.80284956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4005.57022427 eV energy without entropy = 4005.59665501 energy(sigma->0) = 4005.57903452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 6762 total energy-change (2. order) :-0.8640014E+02 (-0.8543320E+02) number of electron 819.0000000 magnetization augmentation part 819.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1702.69482659 Ewald energy TEWEN = 198741.11543475 -Hartree energ DENC = -255852.35867768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3578.59016912 PAW double counting = 55525.36779404 -55021.89584449 entropy T*S EENTRO = 0.00406372 eigenvalues EBANDS = -15249.15052872 atomic energy EATOM = 70494.80284956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3919.17008688 eV energy without entropy = 3919.16602316 energy(sigma->0) = 3919.16873231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 5826 total energy-change (2. order) :-0.7355955E+01 (-0.7335159E+01) number of electron 818.9999929 magnetization augmentation part 72.4805302 magnetization Broyden mixing: rms(total) = 0.12587E+03 rms(broyden)= 0.12587E+03 rms(prec ) = 0.12599E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1702.69482659 Ewald energy TEWEN = 198741.11543475 -Hartree energ DENC = -255852.35867768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3578.59016912 PAW double counting = 55525.36779404 -55021.89584449 entropy T*S EENTRO = -0.00209089 eigenvalues EBANDS = -15256.50032961 atomic energy EATOM = 70494.80284956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3911.81413139 eV energy without entropy = 3911.81622228 energy(sigma->0) = 3911.81482835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 5316 total energy-change (2. order) :-0.6909816E+02 (-0.2488961E+03) number of electron 819.0000015 magnetization augmentation part 54.5555133 magnetization Broyden mixing: rms(total) = 0.23462E+02 rms(broyden)= 0.23457E+02 rms(prec ) = 0.25956E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9641 0.9641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1702.69482659 Ewald energy TEWEN = 198741.11543475 -Hartree energ DENC = -259122.11945514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3667.18658969 PAW double counting = 319849.56657360 -319287.34928631 entropy T*S EENTRO = -0.07094595 eigenvalues EBANDS = -12203.11061411 atomic energy EATOM = 70494.80284956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3842.71597268 eV energy without entropy = 3842.78691863 energy(sigma->0) = 3842.73962133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 5796 total energy-change (2. order) :-0.8132384E+03 (-0.1035289E+04) number of electron 818.9999984 magnetization augmentation part 59.0389180 magnetization Broyden mixing: rms(total) = 0.23380E+02 rms(broyden)= 0.23375E+02 rms(prec ) = 0.30916E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 1.1314 0.5706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1702.69482659 Ewald energy TEWEN = 198741.11543475 -Hartree energ DENC = -254728.72476697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3631.82990870 PAW double counting = 347028.26346054 -346357.14486007 entropy T*S EENTRO = -0.00748760 eigenvalues EBANDS = -17483.35182556 atomic energy EATOM = 70494.80284956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3029.47753994 eV energy without entropy = 3029.48502755 energy(sigma->0) = 3029.48003581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error EDDDAV: Call to ZHEGV failed. Returncode = 14 2 18 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------