| ²é¿´: 412 | »Ø¸´: 2 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| ¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß zxling µÄ 4 ¸ö½ð±Ò | |||
zxlingľ³æ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿¼ÆËãʱ³öÏÖ¡°¡±¶Î´íÎó¡°ÊÇʲôÔÒò£¿
|
||
|
ÔÚÓÃGW¼ÆËãdiamondʱ£¬ÔÚÖն˳öÏÖ¡°¶Î´íÎó¡±ÊÇʲôÔÒò£¿ ÊäÈëÎļþÈçÏ£º # Crystalline diamond # Calculation of the GW correction to the direct band gap in Gamma # Dataset 1: ground state calculation # Dataset 2: calculation of the kss file # Dataset 3: calculation of the screening (epsilon^-1 matrix for W) # Dataset 4: calculation of the Self-Energy matrix elements (GW corrections) ndtset 4 kptopt 1 ngkpt 4 4 4 # Dataset1: usual self-consistent ground-state calculation # Definition of the k-point grid nkpt1 10 nshiftk1 4 shiftk1 0.5 0.5 0.5 # This grid is the most economical 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 prtden1 1 # Print out density # Dataset2: calculation of kss file # Definition of k-points nkpt2 19 # A set of 19 k-points containing Gamma nshiftk2 4 shiftk2 0.0 0.0 0.0 # This grid contains the Gamma point 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk2 19*1 # Option needed for Gamma iscf2 -2 # Non self-consistent calculation getden2 -1 # Read previous density file nband2 9 nbandkss2 100 # Number of bands to store in KSS file # Dataset3: Calculation of the screening (epsilon^-1 matrix) optdriver3 3 # Screening calculation getkss3 -1 # Obtain KSS file from previous dataset nband3 25 # Bands to be used in the screening calculation ecutwfn3 3.6 # Planewaves to be used to represent the wavefunctions ecuteps3 6.0 # Dimension of the screening matrix ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening # Dataset4: Calculation of the Self-Energy matrix elements (GW corrections) optdriver4 4 # Self-Energy calculation getkss4 -2 # Obtain KSS file from dataset 1 getscr4 -1 # Obtain SCR file from previous dataset nband4 100 # Bands to be used in the Self-Energy calculation ecutwfn4 5.0 # Planewaves to be used to represent the wavefunctions ecutsigx4 6.0 # Dimension of the G sum in Sigma_x # (the dimension in Sigma_c is controlled by npweps) nkptgw4 1 # number of k-point where to calculate the GW correction kptgw4 # k-points 0.000 0.000 0.000 # (Gamma) bdgw4 4 5 # calculate GW corrections for bands from 4 to 5 # Definition of the unit cell: fcc acell 3*6.722 # This is equivalent to 6.722 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 # There is only one type of atom znucl 6 # 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, the only type is Silicon. # Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Silicon. xred # Reduced coordinate of atoms 0.0 0.0 0.0 0.25 0.25 0.25 # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 8.0 # Maximal kinetic energy cut-off, in Hartree # Use only symmorphic operations symmorphi 0 # Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles 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. tolwfr 1.0d-10 # This line added when defaults were changed (v5.3) to keep the previous, old behaviour iscf 5 µ±½«¾§¸ñ³£Êý¸Ä±äµ½7.3ÒÔÉÏʱ£¬ÔòÔÚÖն˲»»á³öÏÖ¡°¶Î´íÎó¡±£¬Ææ¹ÖÁË£¬ÇëÎʸßÊÖÕâ¸öÊÇʲôÔÒò£¿ |
» ²ÂÄãϲ»¶
312Çóµ÷¼Á
ÒѾÓÐ15È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
»¯¹¤Çóµ÷¼Á£¡
ÒѾÓÐ15È˻ظ´
284Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
362Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
Ò»Ö¾Ô¸¹þ¹¤´ó£¬³õÊÔ329£¬Çó»·¾³¿ÆÑ§Ó빤³Ìµ÷¼Á£¡
ÒѾÓÐ5È˻ظ´
327Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
Ò»Ö¾Ô¸¼ª´ó»¯Ñ§327Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á
ÒѾÓÐ8È˻ظ´
336Çóµ÷¼Á£¬Ò»Ö¾Ô¸Öпƴó
ÒѾÓÐ4È˻ظ´
mailoliver
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 13 (СѧÉú)
- ½ð±Ò: 6461.1
- ºì»¨: 2
- Ìû×Ó: 155
- ÔÚÏß: 112Сʱ
- ³æºÅ: 455197
- ×¢²á: 2007-11-10
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
2Â¥2010-03-25 07:45:23
zxling
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1555
- É¢½ð: 17
- Ìû×Ó: 133
- ÔÚÏß: 41.6Сʱ
- ³æºÅ: 604894
- ×¢²á: 2008-09-17
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
3Â¥2010-03-30 09:05:58














»Ø¸´´ËÂ¥