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【求助】GW0-Band structure erro
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我现在正在用GW计算能带，计算过程中出现了下面的错误： trying to continue reading WAVECAR, but it might fail POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully calculate exact exchange contribution ----------------------------------------------------------------------------- | | | 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 ### ### ### | | | | The derivative of the wavefunctions with respect to k (WAVEDER) | | can not be found. You must redo the groundstate calculations | | using LOPTICS=.TRUE. in order to write the WAVEDER file. | | | ----------------------------------------------------------------------------- the WAVEDER file was not read energies w= 0.0 0.0 0.4 0.0 0.7 0.0 1.1 0.0 1.5 0.0 1.8 0.0 2.2 0.0 2.5 0.0 2.9 0.0 3.2 0.0 3.6 0.0 3.9 0.0 4.3 0.0 4.6 0.0 4.9 0.0 5.3 0.0 5.6 0.0 5.9 0.0 6.3 0.0 6.6 0.0 6.9 0.0 7.2 0.0 7.5 0.0 7.8 0.0 8.1 0.0 8.4 0.0 8.7 0.0 9.0 0.0 9.3 0.0 9.6 0.0 9.9 0.0 10.3 0.0 10.6 0.0 10.9 0.0 11.2 0.0 11.5 0.0 11.8 0.0 12.1 0.0 12.4 0.0 12.8 0.0 13.1 0.0 13.4 0.0 13.8 0.0 14.1 0.0 14.5 0.0 14.8 0.0 15.2 0.0 15.6 0.0 16.0 0.0 16.4 0.0 16.8 0.0 17.2 0.0 17.7 0.0 18.1 0.0 18.6 0.0 19.1 0.0 19.7 0.0 20.2 0.0 20.8 0.0 21.5 0.0 22.1 0.0 22.8 0.0 23.6 0.0 24.4 0.0 25.2 0.0 26.1 0.0 27.1 0.0 28.2 0.0 29.4 0.0 30.7 0.0 32.1 0.0 33.7 0.0 35.4 0.0 37.4 0.0 39.6 0.0 42.1 0.0 45.0 0.0 48.4 0.0 52.3 0.0 57.0 0.0 internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the full Brillouine zone has changed 399 798 internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the full Brillouine zone has changed 399 798 internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the full Brillouine zone has changed 399 798 internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the full Brillouine zone has changed 399 798 internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the full Brillouine zone has changed 399 798 internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the full Brillouine zone has changed 399 798 internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the full Brillouine zone has changed 399 798 我的INCAR文件为： Start parameters: ISPIN = 1 non-spin polarized calculation? PREC = Accurate other possibilities: Normal - Low|Medium|High LREAL = .FALSE. ISTART = 1 ICHARG = 11 # ROPT=1E-3 1E-3 1E-3 Electronic relaxation: # ALGO = Fast algorithm Normal-Blocked Davidson Very_Fast-RMM-DIIS Fast-Mixture EDIFF = 1E-05 stopping criterion EDIFFG = -0.01 IALGO=48 Ionic relaxation: NSW = 0 number of ionic relaxation steps IBRION = -1 update method -1-no 0-MD 1-quasi Newton 2-CG 3-damped MD 5-Hessian # POTIM = 0.1 step size | timestep | scale optimization # ISIF = 3 relax 2-only atoms 3-everything 4-atoms,cellshape 5-cellshapE ENCUT = 600 DOS related options: ISMEAR = 0 smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Blöchl SIGMA = 0.05 width NEDOS = 1000 NBANDS = 48 NPAR = 16 Analysis: LORBIT = 11 orbital analysis False-no 10-DOSCAR & PROOUT 11-lm decomp 12-phases # LOPTICS = .TRUE. Hydrid-Functional # LHFCALC = .TRUE. # ALGO = All # TIME = 0.4 # HFSCREEN = 0.2 # ENCUTFOCK = 0 # NKRED = 2 # PRECFOCK = A NELM = 1 ALGO = GW0 NOMEGA = 80 ENCUTGW = 150 不知道为何出错，请高手指点！谢谢 |
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我的KPOINTS文件是：计算OPTICS步骤的K点加上高对称点，如下： 0.50000000000000 0.00000000000000 0.50000000000000 3 39 0.12500000000000 0.12500000000000 0.50000000000000 6 40 0.25000000000000 0.12500000000000 0.50000000000000 12 41 0.37500000000000 0.12500000000000 0.50000000000000 12 42 0.25000000000000 0.25000000000000 0.50000000000000 6 43 0.37500000000000 0.25000000000000 0.50000000000000 6 44 0.0000000E+00 0.0000000E+00 0.5555556E-01 0 45 0.0000000E+00 0.0000000E+00 0.1111111E+00 0 46 0.0000000E+00 0.0000000E+00 0.2222222E+00 0 47 0.0000000E+00 0.0000000E+00 0.2777778E+00 0 48 0.0000000E+00 0.0000000E+00 0.3888889E+00 0 49 0.0000000E+00 0.0000000E+00 0.4444444E+00 0 50 -0.3703333E-01 0.7407444E-01 0.5000000E+00 0 51 -0.7406667E-01 0.1481489E+00 0.5000000E+00 0 52 -0.1111000E+00 0.2222233E+00 0.5000000E+00 0 53 -0.1481333E+00 0.2962978E+00 0.5000000E+00 0 54 -0.1851667E+00 0.3703722E+00 0.5000000E+00 0 。。。。。。。。。。。。。。。。 其中没有重复的K点，望多多帮助哈！ |
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