Startup is 'sourced' Opening the database CALCULATION PROTOCOL ===================== 1. Geometry optimization (atom positions, unit cell shape, unit cell volume) VASP parameters =============== This is a calculation based on density functional theory for describing the interactions. Due to magnetic moments in the model, this is a spin-polarized magnetic calculation using 'normal' precision and a user-defined planewave cutoff energy of 480.000 eV. The electronic iterations convergence is 1.00E-005 eV using the Normal (blocked Davidson) algorithm and real space projection operators. The requested k-spacing is 0.25 per Angstrom, which leads to a 3x3x5 mesh. This corresponds to actual k-spacings of 0.220 x 0.220 x 0.195 per Angstrom. The k-mesh is forced to be centered on the gamma point and have an odd number of points in each direction. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. ========================================== Using GGA-PBE PAW potentials Sn d O There are 15 symmetry-unique k-points The plane wave cutoff is 480.00 eV VASP energy -285.548163 eV for Sn15O32 Initial VASP energy -285.034680 eV for Sn15O32 Relaxation energy -0.513483 eV gained after 20 optimization steps. Electronic contributions Empirical Formula Cell Sn15O32 Sn15O32 --------------- --------------- VASP Energy -27551.203 -27551.203 kJmol Energy of formation -6536.620 -6536.620 PV term -1.098 -1.098 This is the electronic part of the formation energy with respect to the elements in their standard state. It is obtained from the total energy (above) and tabulated VASP energies for the elements in their standard state. See the documentation for more details. Details for Sn15O32 VASP energy (Etot) -27551.20 kJmol Standard state energy of 32.00 atoms of O 32.00 -475.56 - -15217.83 Standard state energy of 15.00 atoms of Sn 15.00 -386.45 - -5796.75 ---------- Energy of formation (Ef) -6536.62 kJmol Cell parameters Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 9.526807 0.161511 9.688318 1.7 b 9.526807 0.161515 9.688322 1.7 c 6.445827 0.029988 6.475815 0.5 alpha 89.999998 -0.000001 89.999997 -0.0 beta 89.999998 -0.000001 89.999997 -0.0 gamma 89.999998 0.199848 90.199846 0.2 Volume 585.023589 22.815701 607.839290 3.9 Density 6.263 Mgm^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure -3.000 MPa = -30.000 bar XX YY ZZ XY YZ ZX Stress -18.398 -18.299 46.063 -0.000 -0.000 33.716 MPa = -183.980 -182.990 460.630 -0.000 -0.000 337.160 bar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Sn11_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Sn12_1 0.2500 0.2500 0.2500 0.2508 0.2508 0.2512 O11_1 0.1529 0.1529 -0.0000 0.1538 0.1538 0.0000 O12_1 0.4029 0.0971 0.2500 0.4044 0.0977 0.2504 O13_1 0.0971 0.4029 0.2500 0.0977 0.4044 0.2504 O14_1 0.3471 0.3471 0.0000 0.3464 0.3464 -0.0000 Sn11_2 0.0000 0.0000 0.5000 0.0000 0.0000 0.5000 Sn12_2 0.2500 0.2500 0.7500 0.2508 0.2508 0.7488 O11_2 0.1529 0.1529 0.5000 0.1517 0.1517 0.5000 O12_2 0.4029 0.0971 0.7500 0.4044 0.0977 0.7496 O13_2 0.0971 0.4029 0.7500 0.0977 0.4044 0.7496 O14_2 0.3471 0.3471 0.5000 0.3460 0.3460 0.5000 Sn11_3 0.0000 0.5000 0.0000 0.0000 0.5000 0.0000 Sn12_3 0.2500 0.7500 0.2500 0.2485 0.7515 0.2506 O11_3 0.1529 0.6529 -0.0000 0.1468 0.6578 -0.0000 O12_3 0.4029 0.5971 0.2500 0.3979 0.6021 0.2316 O13_3 0.0971 0.9029 0.2500 0.0963 0.9037 0.2494 O14_3 0.3471 0.8471 0.0000 0.3422 0.8532 0.0000 Sn11_4 0.0000 0.5000 0.5000 0.0000 0.5000 0.5000 Sn12_4 0.2500 0.7500 0.7500 0.2485 0.7515 0.7494 O11_4 0.1529 0.6529 0.5000 0.1505 0.6557 0.5000 O12_4 0.4029 0.5971 0.7500 0.3979 0.6021 0.7684 O13_4 0.0971 0.9029 0.7500 0.0963 0.9037 0.7506 O14_4 0.3471 0.8471 0.5000 0.3443 0.8495 0.5000 Sn11_5 0.5000 0.0000 0.0000 0.5000 0.0000 0.0000 Sn12_5 0.7500 0.2500 0.2500 0.7515 0.2485 0.2506 O11_5 0.6529 0.1529 -0.0000 0.6578 0.1468 -0.0000 O12_5 0.9029 0.0971 0.2500 0.9037 0.0963 0.2494 O13_5 0.5971 0.4029 0.2500 0.6021 0.3979 0.2316 O14_5 0.8471 0.3471 0.0000 0.8532 0.3422 0.0000 Sn11_6 0.5000 0.0000 0.5000 0.5000 0.0000 0.5000 Sn12_6 0.7500 0.2500 0.7500 0.7515 0.2485 0.7494 O11_6 0.6529 0.1529 0.5000 0.6557 0.1505 0.5000 O12_6 0.9029 0.0971 0.7500 0.9037 0.0963 0.7506 O13_6 0.5971 0.4029 0.7500 0.6021 0.3979 0.7684 O14_6 0.8471 0.3471 0.5000 0.8495 0.3443 0.5000 Sn11_7 0.5000 0.5000 0.0000 0.5000 0.5000 0.0000 Sn12_7 0.7500 0.7500 0.2500 0.7492 0.7492 0.2512 O11_7 0.6529 0.6529 -0.0000 0.6536 0.6536 0.0000 O12_7 0.9029 0.5971 0.2500 0.9023 0.5956 0.2504 O13_7 0.5971 0.9029 0.2500 0.5956 0.9023 0.2504 O14_7 0.8471 0.8471 0.0000 0.8462 0.8462 -0.0000 Sn12_8 0.7500 0.7500 0.7500 0.7492 0.7492 0.7488 O11_8 0.6529 0.6529 0.5000 0.6540 0.6540 0.5000 O12_8 0.9029 0.5971 0.7500 0.9023 0.5956 0.7496 O13_8 0.5971 0.9029 0.7500 0.5956 0.9023 0.7496 O14_8 0.8471 0.8471 0.5000 0.8483 0.8483 0.5000 Analytic Derivatives Atom Derivatives fractional Derivatives Cartesian (eVAng) ----- -------- -------- -------- -------- -------- -------- Sn11_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Sn12_1 0.0006 0.0006 -0.0013 0.0056 0.0056 -0.0086 O11_1 -0.0001 -0.0001 0.0000 -0.0007 -0.0007 0.0000 O12_1 0.0012 0.0011 0.0005 0.0113 0.0106 0.0030 maximum gradient = 0.0158 O13_1 0.0011 0.0012 0.0005 0.0106 0.0113 0.0030 O14_1 0.0007 0.0007 0.0000 0.0064 0.0064 0.0000 Sn11_2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Sn12_2 0.0006 0.0006 0.0013 0.0056 0.0056 0.0086 O11_2 0.0003 0.0003 0.0000 0.0027 0.0027 0.0000 O12_2 0.0012 0.0011 -0.0005 0.0113 0.0106 -0.0030 O13_2 0.0011 0.0012 -0.0005 0.0106 0.0113 -0.0030 O14_2 0.0003 0.0003 0.0000 0.0027 0.0027 0.0000 Sn11_3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Sn12_3 -0.0004 0.0004 -0.0011 -0.0037 0.0037 -0.0068 O11_3 0.0002 -0.0006 0.0000 0.0016 -0.0056 0.0000 O12_3 0.0002 -0.0002 0.0004 0.0016 -0.0016 0.0028 O13_3 -0.0005 0.0005 0.0021 -0.0044 0.0044 0.0139 O14_3 0.0006 -0.0002 0.0000 0.0056 -0.0016 0.0000 Sn11_4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Sn12_4 -0.0004 0.0004 0.0011 -0.0037 0.0037 0.0068 O11_4 -0.0005 0.0003 0.0000 -0.0048 0.0024 0.0000 O12_4 0.0002 -0.0002 -0.0004 0.0016 -0.0016 -0.0028 O13_4 -0.0005 0.0005 -0.0021 -0.0044 0.0044 -0.0139 O14_4 -0.0003 0.0005 0.0000 -0.0024 0.0048 0.0000 Sn11_5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Sn12_5 0.0004 -0.0004 -0.0011 0.0037 -0.0037 -0.0068 O11_5 -0.0006 0.0002 0.0000 -0.0056 0.0016 0.0000 O12_5 0.0005 -0.0005 0.0021 0.0044 -0.0044 0.0139 O13_5 -0.0002 0.0002 0.0004 -0.0016 0.0016 0.0028 O14_5 -0.0002 0.0006 0.0000 -0.0016 0.0056 0.0000 Sn11_6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Sn12_6 0.0004 -0.0004 0.0011 0.0037 -0.0037 0.0068 O11_6 0.0003 -0.0005 0.0000 0.0024 -0.0048 0.0000 O12_6 0.0005 -0.0005 -0.0021 0.0044 -0.0044 -0.0139 O13_6 -0.0002 0.0002 -0.0004 -0.0016 0.0016 -0.0028 O14_6 0.0005 -0.0003 0.0000 0.0048 -0.0024 0.0000 Sn11_7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Sn12_7 -0.0006 -0.0006 -0.0013 -0.0056 -0.0056 -0.0086 O11_7 -0.0007 -0.0007 0.0000 -0.0064 -0.0064 0.0000 O12_7 -0.0011 -0.0012 0.0005 -0.0106 -0.0113 0.0030 O13_7 -0.0012 -0.0011 0.0005 -0.0113 -0.0106 0.0030 O14_7 0.0001 0.0001 0.0000 0.0007 0.0007 0.0000 Sn12_8 -0.0006 -0.0006 0.0013 -0.0056 -0.0056 0.0086 O11_8 -0.0003 -0.0003 0.0000 -0.0027 -0.0027 0.0000 O12_8 -0.0011 -0.0012 -0.0005 -0.0106 -0.0113 -0.0030 O13_8 -0.0012 -0.0011 -0.0005 -0.0113 -0.0106 -0.0030 O14_8 -0.0003 -0.0003 0.0000 -0.0027 -0.0027 0.0000 Atomic partial charges (electron charges) Atom s p d total ----- -------- -------- -------- -------- Sn11_1 0.767 0.856 10.186 11.809 Sn12_1 0.774 0.856 10.182 11.812 O11_1 1.256 2.840 0.003 4.098 O12_1 1.257 2.842 0.003 4.102 O13_1 1.257 2.841 0.003 4.100 O14_1 1.258 2.839 0.003 4.099 Sn11_2 0.770 0.867 10.192 11.829 Sn12_2 0.774 0.856 10.182 11.812 O11_2 1.258 2.839 0.003 4.100 O12_2 1.257 2.838 0.003 4.097 O13_2 1.257 2.839 0.003 4.099 O14_2 1.292 2.716 0.004 4.012 Sn11_3 0.768 0.859 10.188 11.815 Sn12_3 0.769 0.864 10.191 11.824 O11_3 1.258 2.837 0.003 4.098 O12_3 1.282 2.734 0.003 4.018 O13_3 1.256 2.846 0.003 4.104 O14_3 1.258 2.837 0.003 4.098 Sn11_4 0.767 0.856 10.187 11.810 Sn12_4 0.769 0.864 10.191 11.824 O11_4 1.255 2.843 0.003 4.101 O12_4 1.282 2.744 0.003 4.028 O13_4 1.256 2.845 0.003 4.104 O14_4 1.255 2.843 0.003 4.101 Sn11_5 0.768 0.859 10.188 11.815 Sn12_5 0.769 0.864 10.191 11.824 O11_5 1.258 2.837 0.003 4.098 O12_5 1.256 2.845 0.003 4.104 O13_5 1.282 2.744 0.003 4.028 O14_5 1.258 2.837 0.003 4.098 Sn11_6 0.767 0.856 10.187 11.810 Sn12_6 0.769 0.864 10.191 11.824 O11_6 1.255 2.843 0.003 4.101 O12_6 1.256 2.846 0.003 4.104 O13_6 1.282 2.734 0.003 4.018 O14_6 1.255 2.843 0.003 4.101 Sn11_7 0.762 0.880 10.205 11.847 Sn12_7 0.774 0.856 10.182 11.812 O11_7 1.258 2.839 0.003 4.099 O12_7 1.257 2.839 0.003 4.099 O13_7 1.257 2.838 0.003 4.097 O14_7 1.256 2.840 0.003 4.098 Sn12_8 0.774 0.856 10.182 11.812 O11_8 1.292 2.716 0.004 4.012 O12_8 1.257 2.841 0.003 4.100 O13_8 1.257 2.842 0.003 4.102 O14_8 1.258 2.839 0.003 4.100 Total magnetic moment 3.9181 Bohr magnetons Atomic partial magnetic moments (Bohr magnetons) Atom s p d total ----- -------- -------- -------- -------- Sn11_1 -0.001 -0.001 0.000 -0.001 Sn12_1 -0.005 -0.005 0.002 -0.008 O11_1 0.000 0.006 0.000 0.006 O12_1 0.000 0.016 0.000 0.016 O13_1 0.000 0.018 0.000 0.018 O14_1 0.000 0.042 0.000 0.042 Sn11_2 -0.002 -0.001 0.002 -0.001 Sn12_2 -0.005 -0.005 0.002 -0.007 O11_2 0.000 0.022 0.000 0.022 O12_2 0.000 0.020 0.000 0.020 O13_2 0.000 0.019 0.000 0.019 O14_2 0.007 0.327 0.000 0.335 Sn11_3 -0.002 -0.002 0.001 -0.004 Sn12_3 -0.004 -0.005 0.001 -0.008 O11_3 0.000 0.048 0.000 0.049 O12_3 0.008 0.390 0.000 0.399 O13_3 0.000 0.012 0.000 0.012 O14_3 0.000 0.048 0.000 0.049 Sn11_4 -0.001 -0.001 0.000 -0.002 Sn12_4 -0.004 -0.005 0.001 -0.008 O11_4 0.000 0.012 0.000 0.012 O12_4 0.008 0.381 0.000 0.389 O13_4 0.000 0.012 0.000 0.012 O14_4 0.000 0.012 0.000 0.012 Sn11_5 -0.002 -0.002 0.001 -0.004 Sn12_5 -0.004 -0.005 0.001 -0.008 O11_5 0.000 0.048 0.000 0.049 O12_5 0.000 0.012 0.000 0.012 O13_5 0.008 0.381 0.000 0.389 O14_5 0.000 0.048 0.000 0.049 Sn11_6 -0.001 -0.001 0.000 -0.002 Sn12_6 -0.004 -0.005 0.001 -0.008 O11_6 0.000 0.012 0.000 0.012 O12_6 0.000 0.012 0.000 0.012 O13_6 0.008 0.390 0.000 0.399 O14_6 0.000 0.012 0.000 0.012 Sn11_7 -0.015 -0.019 0.009 -0.025 Sn12_7 -0.005 -0.005 0.002 -0.007 O11_7 0.000 0.042 0.000 0.042 O12_7 0.000 0.019 0.000 0.019 O13_7 0.000 0.020 0.000 0.020 O14_7 0.000 0.006 0.000 0.006 Sn12_8 -0.005 -0.005 0.002 -0.008 O11_8 0.007 0.327 0.000 0.335 O12_8 0.000 0.018 0.000 0.018 O13_8 0.000 0.016 0.000 0.016 O14_8 0.000 0.022 0.000 0.022 Job completed on Thu 25 July 2013 at 112856 India Standard Time after 136913 s (380153)