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灿烂的幸福新虫 (小有名气)
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[求助]
超晶胞电声耦合计算的问题
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我用MS构建了一个超晶胞(已经运行过例子，结果正确)，然后准备计算它的电声耦合，但是运行第四步时出现如下错误： symdm9.F90:213:ERROR Informations are missing in the DDB. The dynamical matrix number 3 cannot be built. since no blok with wavevector 0.00 0.50 0.00 has been found. Action: add the required blok in the DDB , or modify your input file. 还请各位不吝赐教。此处贴上我的第一步输入文件telphon_1.in： ndtset 5 # # DATASET 1 : make ground state wavefunctions and density # tolwfr1 1.0d-20 nline1 8 # This is to expedite the convergence of higher-lying bands rfphon1 0 # for DS1 do _not_ do perturbation nqpt1 0 # for DS1 do _not_ do perturbation prtwf1 1 # need GS wavefunctions for further runs getwfk1 0 # enforce calculation of forces at each SCF step optforces 1 qpt2 0.0 0.0 0.0 qpt3 0.5 0.0 0.0 qpt4 0.5 0.5 0.0 # # DS5 get DDK perturbation (stored in GKK matrix element files) # tolwfr5 1.0d-14 qpt5 0 0 0 rfphon5 0 rfelfd5 2 prtwf5 0 # # general data for all phonon calculations: # rfatpol 1 8 rfdir 1 1 1 rfphon 1 prtwf 0 # for response function runs, do not keep first order wavefunctions tolvrs 1.0e-5 getwfk 1 nqpt 1 prepgkk 1 # force all perturbations to be calculated for q-points considered prtgkk 1 # print out GKK files containing electron-phonon coupling # # Common data for GS and perturbation runs # # # the kpoint grid is minimalistic to keep the calculation # manageable. # ngkpt 12 12 12 kptopt 3 # keep all k-points. Also for ground state, because of eventual transport calculations # # use a centered grid for the kpoints: obligatory for el-ph for the moment # nshiftk 1 shiftk 0.0 0.0 0.0 # # as is the kinetic energy cutoff # ecut 30 acell 3*13.472 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 nband 80 # # include metallic occupation function with a small smearing # occopt 7 tsmear 0.001 natom 8 typat 1 1 1 1 1 1 1 1 xred 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.50 0.50 0.00 0.00 0.00 0.50 0.50 0.00 0.50 0.00 0.50 0.50 0.50 0.50 0.50 nstep 800 ntypat 1 znucl 29 |
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灿烂的幸福
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 906.3
- 帖子: 93
- 在线: 101.5小时
- 虫号: 1335565
- 注册: 2011-07-01
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
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再补充第四步的输入文件telphon_4.in： # turn on calculation of the electron-phonon quantities elphflag 1 # Path in reciprocal space along which the phonon linewidths # and band structure will be calculated nqpath 7 qpath 0.0 0.0 0.0 1/2 1/2 0.0 1 1 1 1/2 1/2 1/2 1/2 1/2 0.0 1/2 3/4 1/4 1/2 1/2 1/2 # Coulomb pseudopotential parameter mustar 0.136 # Minimalistic qpoint grid ngqpt 2 2 2 # impose acoustic sum rule in a symmetric way asr 2 dipdip 0 # bravais lattice necessary brav 2 # qpt grid nqshft 1 q1shft 0.0 0.0 0.0 # ifcflag 1 ifcana 1 # ifc for all atoms? natifc 0 atifc 1 2 3 # print dielectric matrix with freq dependence dieflag 0 # print out eigenvectors and symmetrize dyn matrix eivec 1 #Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 # This line added when defaults were changed (v5.3) to keep the previous, old behaviour symdynmat 0 请各路大神指点迷津，谢谢！ |
2楼2014-04-14 19:30:30
灿烂的幸福
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 906.3
- 帖子: 93
- 在线: 101.5小时
- 虫号: 1335565
- 注册: 2011-07-01
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
不要沉，自己顶下。这个问题很难吗？ 3楼2014-04-21 10:12:48
5