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fengshiquan鐵桿木蟲 (正式寫手)
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[求助]
聲子譜計(jì)算求助
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想計(jì)算SiO2的聲子譜，輸入文件如下： ndtset 10 #Set 1 : ground state self-consistency getwfk1 0 # Cancel default kptopt1 1 # Automatic generation of k points, taking # into account the symmetry nqpt1 0 # Cancel default tolvrs1 1.0d-20 # SCF stopping criterion (modify default) rfphon1 0 # Cancel default #Q vectors for all datasets #Complete set of symmetry-inequivalent qpt chosen to be commensurate # with kpt mesh so that only one set of GS wave functions is needed. #Generated automatically by running GS calculation with kptopt=1, # nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set # file as qpt set. Set nstep=1 so only one iteration runs. nqpt 1 # One qpt for each dataset (only 0 or 1 allowed) # This is the default for all datasets and must # be explicitly turned off for dataset 1. qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt8 -2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt9 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt10 -2.50000000E-01 5.00000000E-01 2.50000000E-01 #Set 2 : Response function calculation of d/dk wave function iscf2 -3 # Need this non-self-consistent option for d/dk kptopt2 2 # Modify default to use time-reversal symmetry rfphon2 0 # Cancel default rfelfd2 2 # Calculate d/dk wave function only tolvrs2 0.0 # Cancel default for d/dk tolwfr2 1.0d-22 # Use wave function residual criterion instead #Set 3 : Response function calculation of Q=0 phonons and electric field pert. getddk3 2 # d/dk wave functions from last dataset kptopt3 2 # Modify default to use time-reversal symmetry rfelfd3 3 # Electric-field perturbation response only #Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets) getwfk 1 # Use GS wave functions from dataset1 kptopt 3 # Need full k-point set for finite-Q response rfphon 1 # Do phonon response rfatpol 1 2 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) tolvrs 1.0d-9 # This default is active for sets 3-10 ####################################################################### #Common input variables #Definition of the unit cell acell 3*7.1600 angstrom # This is equivalent to 10.61 10.61 10.61 rprim 0.0 0.5 0.5 # In lessons 1 and 2, these primitive vectors 0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1 0.5 0.5 0.0 # that is, the default. #Definition of the atom types ntypat 2 # There are two types of atom znucl 14 8 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, type 1 is the Aluminum, # type 2 is the Arsenic. #Definition of the atoms natom 6 # There are two atoms typat 1 1 2 2 2 2 # The first is of type 1 (Ga), the second is of type 2 (As). xred 0.000 0.000 0.000 # Triplet giving the REDUCED coordinate of atom 1. 0.250 0.250 0.250 0.125 0.125 0.125 # Triplet giving the REDUCED coordinate of atom 2. 0.125 0.125 0.625 0.125 0.625 0.125 0.625 0.125 0.125 #Gives the number of band, explicitely (do not take the default) nband 30 #Exchange-correlation functional ixc 1 # LDA Teter Pade parametrization #Definition of the planewave basis set ecut 25.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid ngkpt 4 4 4 nshiftk 4 # Use one copy of grid only (default) shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid 0.0 0.5 0.0 0.5 0.0 0.0 0.5 0.5 0.5 #Definition of the SCF procedure iscf 5 # Self-consistent calculation, using algorithm 5 nstep 100 # Maximal number of SCF cycles diemac 12 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # The dielectric constant of GaAs is smaller that the one of Si (=12). 得到的結(jié)果中發(fā)下G點(diǎn)的聲子頻率 - 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - 0.000000E+00 0.000000E+00 6.753131E+02 6.753131E+02 8.131370E+02 - 8.376450E+02 8.376450E+02 8.376450E+02 和我在castep中得到的結(jié)果差別很大，而且在結(jié)果文件中報(bào)了如下錯(cuò)誤： chkph3 : WARNING - The dynamical matrix was incomplete : phonon frequencies may be wrong ... 請(qǐng)高手指點(diǎn)，是什么地方設(shè)置的不當(dāng)，該如何修正，不勝感激 |
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fengshiquan
鐵桿木蟲 (正式寫手)
- 應(yīng)助: 10 (幼兒園)
- 金幣: 5830.3
- 散金: 80
- 紅花: 5
- 帖子: 599
- 在線: 1569.1小時(shí)
- 蟲號(hào): 884725
- 注冊(cè): 2009-10-26
- 專業(yè): 原子和分子物理
2樓2013-04-07 10:20:33
3樓2013-04-07 16:08:15
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
fengshiquan: 金幣+10, ★有幫助, 呵呵，樓上已經(jīng)提到了，我去改了這個(gè)參數(shù)，貌似確實(shí)是這個(gè)問題，還是要謝謝你的幫助，隨便問下，改了這個(gè)參數(shù)出現(xiàn)了較大虛頻，需要修改那個(gè)收斂精度，上面的in文件中有幾個(gè)控制收斂精度的參數(shù)，不知道調(diào)哪個(gè)可以消去須頻，謝謝 2013-04-08 10:25:14
franch: 金幣+2, 謝謝回帖交流，， 2013-04-08 21:13:58
感謝參與，應(yīng)助指數(shù) +1
fengshiquan: 金幣+10, ★有幫助, 呵呵，樓上已經(jīng)提到了，我去改了這個(gè)參數(shù)，貌似確實(shí)是這個(gè)問題，還是要謝謝你的幫助，隨便問下，改了這個(gè)參數(shù)出現(xiàn)了較大虛頻，需要修改那個(gè)收斂精度，上面的in文件中有幾個(gè)控制收斂精度的參數(shù)，不知道調(diào)哪個(gè)可以消去須頻，謝謝 2013-04-08 10:25:14
franch: 金幣+2, 謝謝回帖交流，， 2013-04-08 21:13:58
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rfatpol 1 2 # Treat displacements of all atoms 你的這個(gè)參數(shù)貌似有問題啊 這個(gè)參數(shù)讓你對(duì)那幾個(gè)原子進(jìn)行移動(dòng)你輸入的是第一個(gè)原子和第二個(gè)原子：12 而后邊卻總共有6個(gè)原子這個(gè)不對(duì)稱的。 |
4樓2013-04-08 10:13:19
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