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- From: wei cheng <chengwei0@hotmail.com>
- To: forum <forum@abinit.org>
- Subject: [abinit-forum] si 8 phonon dispersion
- Date: Tue, 14 Apr 2009 15:45:32 +0000
- Importance: Normal
Hi, I tried to calculate phonon dispersions of 8 atom Si, but without symmetry. I always get following errors using mrgddb. How can I do? read the input derivative database number 2 compare the current and input DDB information chki8 : ERROR - Comparing integers for variable nkpt. Value from input DDB is 36 and from transfer DDB is 64. Action : check your DDBs. My inputs are: chkprim 0 ndtset 10 getwfk1 0 # Cancel default kptopt1 1 # Automatic generation of k points, taking # into account the symmetry nqpt1 0 # Cancel default tolvrs1 1.0d-18 # SCF stopping criterion (modify default) rfphon1 0 # Cancel default nqpt 1 # One qpt for each dataset (only 0 or 1 allowed) qpt2 0.0 0.0 0.0 qpt3 0.0 0.0 0.0 qpt4 0.0 0.0 0.5 qpt5 0.5 0.0 0.0 qpt6 0.0 0.5 0.0 qpt7 0.0 0.5 0.5 qpt8 0.5 0.0 0.5 qpt9 0.5 0.5 0.0 qpt10 0.5 0.5 0.5 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 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 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 8 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) tolvrs 1.0d-8 # This default is active for sets 3-10 acell 3*10.25 # This is equivalent to 10.61 10.61 10.61 rprim 1.0 0.0 0.0 # In lessons 1 and 2, these primitive vectors 0.0 1.0 0.0 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1 0.0 0.0 1.0 # that is, the default. ntypat 1 # There are two types of atom znucl 14 # The keyword "znucl" refers to the atomic number of the natom 8 # There are two atoms typat 1 1 1 1 1 1 1 1 # The first is of type 1 (Al), the second is of type 2 (As). xred 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 0.25 0.25 0.25 0.75 0.75 0.25 0.75 0.25 0.75 0.25 0.75 0.75 nband 18 ixc 1 # LDA Teter Pade parametrization ecut 30.0 # Maximal kinetic energy cut-off, in Hartree ngkpt 4 4 4 nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.0 # This gives the usual fcc Monkhorst-Pack grid iscf 5 # Self-consistent calculation, using algorithm 5 nstep 25 # Maximal number of SCF cycles diemac 12.0 # Although this is not mandatory, it is worth to Windows Liveā¢: Keep your life in sync. Check it out. |
- [abinit-forum] si 8 phonon dispersion, wei cheng, 04/14/2009
- Re: [abinit-forum] si 8 phonon dispersion, matthieu verstraete, 04/15/2009
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