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[求助]
abinit 建模无解~~~ 求助！！
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我的ms建模 Si6.cif部分输出是： data_Si6xy _audit_creation_date 2011-09-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 15.0000 _cell_length_b 15.0000 _cell_length_c 3.8407 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Si1 Si 0.61468 0.50103 0.70324 0.00000 Uiso 1.00 Si2 Si 0.43366 0.37302 0.20332 0.00000 Uiso 1.00 Si3 Si 0.43366 0.62903 0.20332 0.00000 Uiso 1.00 Si4 Si 0.34314 0.50103 0.20332 0.00000 Uiso 1.00 Si5 Si 0.52417 0.37302 0.70324 0.00000 Uiso 1.00 Si6 Si 0.52417 0.62903 0.70324 0.00000 Uiso 1.00 H7 H 0.67395 0.50103 0.37585 0.00000 Uiso 1.00 H8 H 0.67395 0.50103 1.03063 0.00000 Uiso 1.00 H9 H 0.37438 0.28920 0.20334 0.00000 Uiso 1.00 H10 H 0.37438 0.71285 0.20334 0.00000 Uiso 1.00 H11 H 0.28387 0.50103 0.53071 0.00000 Uiso 1.00 H12 H 0.28387 0.50103 -0.12407 0.00000 Uiso 1.00 H13 H 0.58344 0.28920 0.70323 0.00000 Uiso 1.00 H14 H 0.58344 0.71285 0.70323 0.00000 Uiso 1.00 在小木虫上看了关于abinit 建模的大部分帖子，好像都不太适合我的情况。不知道这种情况下，如何建模？？？？ ？？？？？？？？？？？？？ 只要Definition of the unit cell 部分就可以了。 |
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2楼2011-09-11 17:37:10
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4楼2011-09-11 17:38:51
mazuju028
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5楼2011-09-11 22:45:17
mazuju028
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6楼2011-09-11 22:46:09
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我确实用过这几个参数设置了，但是不给力呀，我把我的INP贴上来吧，看看是什么情况？？ ndtset 2 #Dataset 1 : usual self-consistent calculation kptopt1 1 # Option for the automatic generation of k points, # taking into account the symmetry nshiftk1 4 shiftk1 0.5 0.5 0.5 # These shifts will be the same for all grids 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 ngkpt1 10 10 10 prtden1 1 # Print the density, for use by dataset 2 toldfe1 1.0d-12 #Dataset 2 : the band structure iscf2 -2 getden2 -1 kptopt2 -3 nband2 16 ndivk2 1 1 16 # 10, 12 and 17 divisions of the 3 segments, delimited # by 4 points. kptbounds2 0.5 0.0 0.0 # L point 0.0 0.0 0.0 # Gamma point 0.0 0.5 0.5 # X point 1.0 1.0 1.0 # Gamma point in another cell. tolwfr2 1.0d-12 enunit2 1 # Will output the eigenenergies in eV #Definition of the unit cell chkprim 0 acell 28.345890 28.345890 7.257870 # the primitive AB supercell(2 2 2) a= 11.61992783 Bohr angdeg 90 90 90 #spgroup 227 #rprim #0.0 0.5 0.5 #0.5 0.0 0.5 #0.5 0.5 0.0 #Definition of the atom types ntypat 2 # There is two types of atoms znucl 14 1 # 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 #Definition of the atoms natom 14 # There are 14 atoms in the 2*2*2 supercell typat 1 1 1 1 1 1 2 2 2 2 2 2 2 2 # xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.61468 0.50103 0.70324 0.43366 0.37302 0.20332 0.43366 0.62903 0.20332 0.34314 0.50103 0.20332 0.52417 0.37302 0.70324 0.52417 0.62903 0.70324 0.67395 0.50103 0.37585 0.67395 0.50103 1.03063 0.37438 0.28920 0.20334 0.37438 0.71285 0.20334 0.28387 0.50103 0.53071 0.28387 0.50103 -0.12407 0.58344 0.28920 0.70323 0.58344 0.71285 0.70323 #Definition of the planewave basis set ecut 10 # Maximal kinetic energy cut-off, in Hartree #Definition of the SCF procedure nstep 100 # Maximal number of SCF cycles toldfe 1.0d-6 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) diemac 12.0 # 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. # Here, we follow the prescription for bulk silicon. |
7楼2011-09-11 23:11:58
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还有out file的 .Version 6.2.3 of ABINIT .(MPI version, prepared for a i686_cygwin_gnu4.3 computer) .Copyright (C) 1998-2010 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Sun 11 Sep 2011. - input file -> INP - output file -> si.out - root for input files -> edcf - root for output files -> wef DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 18 mffmem = 1 P mgfft = 90 mkmem = 2000 mpssoang= 3 mpw = 8862 mqgrid = 3001 natom = 14 nfft = 194400 nkpt = 2000 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 5139.332 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 772.044 Mbytes ; DEN or POT disk file : 1.485 Mbytes. ================================================================================ 忘记说明，我用的是for windos 做的测试。 |
8楼2011-09-11 23:14:55
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10楼2011-09-12 13:06:44
