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zuocuiping木蟲 (職業(yè)作家)
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[求助]
vaspGW有些文件為0kb
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wvaspwannier計(jì)算si我在GW計(jì)算時(shí) 正常結(jié)束 LDA part: xc-table for Ceperly-Alder, standard interpolation found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... reading WAVECAR the WAVECAR file was read successfully initial charge from wavefunction calculate exact exchange contribution the WAVEDER file was read successfully energies w= 0.00 0.00 0.33 0.00 0.66 0.00 1.00 0.00 1.33 0.00 1.66 0.00 1.98 0.00 2.31 0.00 2.63 0.00 2.95 0.00 3.27 0.00 3.59 0.00 3.90 0.00 4.21 0.00 4.52 0.00 4.83 0.00 5.13 0.00 5.43 0.00 5.73 0.00 6.02 0.00 6.31 0.00 6.60 0.00 6.89 0.00 7.17 0.00 7.46 0.00 7.74 0.00 8.02 0.00 8.30 0.00 8.57 0.00 8.85 0.00 9.13 0.00 9.40 0.00 9.68 0.00 9.95 0.00 10.23 0.00 10.51 0.00 10.78 0.00 11.06 0.00 11.34 0.00 11.63 0.00 11.91 0.00 12.20 0.00 12.49 0.00 12.79 0.00 13.09 0.00 13.39 0.00 13.70 0.00 14.02 0.00 14.34 0.00 14.66 0.00 15.00 0.00 15.34 0.00 15.69 0.00 16.05 0.00 16.43 0.00 16.81 0.00 17.21 0.00 17.61 0.00 18.04 0.00 18.48 0.00 18.94 0.00 19.42 0.00 19.91 0.00 20.44 0.00 20.98 0.00 21.56 0.00 22.17 0.00 22.81 0.00 23.49 0.00 24.21 0.00 24.98 0.00 25.81 0.00 26.69 0.00 27.64 0.00 28.66 0.00 29.77 0.00 30.98 0.00 32.30 0.00 33.74 0.00 35.34 0.00 37.11 0.00 39.09 0.00 41.31 0.00 43.82 0.00 46.69 0.00 49.98 0.00 53.82 0.00 58.34 0.00 63.75 0.00 70.31 0.00 78.46 0.00 88.82 0.00 102.44 0.00 121.13 0.00 148.33 0.00 191.52 0.00 responsefunction array rank= 240 LDA part: xc-table for Ceperly-Alder, standard interpolation allocating 2 responsefunctions rank= 240 resonant part calculated as well allocating 2 responsefunctions rank= 240 allocating 96 responsefunctions rank= 240 Doing 2 frequencies on each core in blocks of 96 NQ= 1 0.0000 0.0000 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 194000 updates of chi_q(r,r) total number of BLAS operations 50.99 Gflops NQ= 2 0.2500 0.0000 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 904000 updates of chi_q(r,r) total number of BLAS operations 249.80 Gflops NQ= 3 0.5000 0.0000 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 1467000 updates of chi_q(r,r) total number of BLAS operations 395.78 Gflops NQ= 4 0.2500 0.2500 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 2177000 updates of chi_q(r,r) total number of BLAS operations 575.91 Gflops NQ= 5 0.5000 0.2500 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 3293000 updates of chi_q(r,r) total number of BLAS operations 891.51 Gflops NQ= 6 -0.2500 0.2500 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 4261000 updates of chi_q(r,r) total number of BLAS operations 1177.19 Gflops NQ= 7 0.5000 0.5000 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 4713000 updates of chi_q(r,r) total number of BLAS operations 1307.90 Gflops NQ= 8 -0.2500 0.5000 0.2500, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 5386000 updates of chi_q(r,r) total number of BLAS operations 1523.52 Gflops resolving degeneracies of screened two electron integrals calculate QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1 writing wavefunctions Projection 1 done. Projection 2 done. Projection 3 done. Projection 4 done. Projection 5 done. Projection 6 done. Projection 7 done. Projection 8 done. MLWF_WANNIER90: WARNING: wannier90.win seems to contains a UNIT_CELL_CART block already, I hope it applies to the current setup ... MLWF_WANNIER90: WARNING: wannier90.win seems to contains a ATOMS_CART block already, I hope it applies to the current setup ... MLWF_WANNIER90: WARNING: wannier90.win seems to contains the MP_GRID tag already, I hope it applies to the current setup ... MLWF_WANNIER90: WARNING: wannier90.win seems to contains a KPOINTS block already, I hope it applies to the current setup ... entering main loop optical routines imaginary and real dielectric function recalculating local potential from charge density direction 1 direction 2 direction 3 但是CONTCAR CHG 以及WAVECAR.chi都是0kb 這是怎么回事 還是這是正常的呢 謝謝了 我繼續(xù)往后計(jì)算也能計(jì)算 但這些文件為零kb總覺(jué)得哪里不對(duì) 是編譯的問(wèn)題嗎？ |
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