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2014-11-28

经验技巧:铁磁自旋态的DOS,BAND计算,INCAR的设置

经验技巧

测试Co掺杂金红石TiO2体系,2Co-14Ti-32O(2*2*1超结构晶胞), 对DOS 和BAND计算时,发现ISPIN=2NSW=1不能同时使用,出现错误 “spin polarized harris functional dynamics is a good joke...",需设为NSW=0;如果ISPIN=1,NSW=1 或 0 能够运算。

附上详细内容:

INCAR

system=TiO2-RT-221
ISIF=3
NSW=0
ISTART=1
IBRION=2
ISMEAR= 0 ! for less K-point, set 0. try -5 (tetrahedron method valid for NKPT>=4) with multi-KPOINTS

NFREE =15
NELM =120
NELMIN= 4
NELMDL = -12

ENCUT=520
NBANDS=200

Prec=Normal
ROPT=-5E-4 -5E-4 -5E-4 -5E-4 -5E-4
! * Making the calculations faster
IALGO = 48 ! RMM-DIIS algorithm for electrons
LREAL =Auto ! evaluate projection operators in real space
NSIM = 4 ! blocked algorithm update, four bands at a time

LELF=TURE
ICHARG=11

RWIGS = 1.302 1.323 0.820

ISPIN = 2
MAGMOM = 0.8 0.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

POSCAR

system=RT-Co2Ti14O32 ! Tetragonal 221
1.00000000000000
9.2671575907071109 -0.0057857202051273 0.0000000000000000
-0.0057857202051273 9.2671575907071109 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.9033539404264932
2 14 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.2457448331840472 0.2457448331840472 0.2500000000000000
0.2457448331840472 0.2457448331840472 0.7500000000000000
0.2460702974880459 0.7539297025119541 0.2500000000000000
0.2460702974880459 0.7539297025119541 0.7500000000000000
0.7539297025119541 0.2460702974880459 0.2500000000000000
0.7539297025119541 0.2460702974880459 0.7500000000000000
0.7542551668159526 0.7542551668159526 0.2500000000000000
0.7542551668159526 0.7542551668159526 0.7500000000000000
0.1469842789933622 0.1469842789933622 0.0000000000000000
0.1469842789933622 0.1469842789933622 0.5000000000000000
0.1481652678049117 0.6572635291022897 0.0000000000000000
0.1481652678049117 0.6572635291022897 0.5000000000000000
0.6572635291022897 0.1481652678049117 0.0000000000000000
0.6572635291022897 0.1481652678049117 0.5000000000000000
0.6549159683035507 0.6549159683035508 0.0000000000000000
0.6549159683035508 0.6549159683035508 0.5000000000000000
0.3450840316964492 0.3450840316964492 0.0000000000000000
0.3450840316964492 0.3450840316964492 0.5000000000000000
0.3427364708977103 0.8518347321950882 0.0000000000000000
0.3427364708977103 0.8518347321950882 0.5000000000000000
0.8518347321950882 0.3427364708977103 0.0000000000000000
0.8518347321950882 0.3427364708977103 0.5000000000000000
0.8530157210066378 0.8530157210066378 0.0000000000000000
0.8530157210066378 0.8530157210066378 0.5000000000000000
0.0987097259208422 0.4035420683895296 0.2500000000000000
0.0987097259208422 0.4035420683895296 0.7500000000000000
0.0904597292575933 0.9095402707424067 0.2500000000000000
0.0904597292575933 0.9095402707424067 0.7500000000000000
0.5991692202405506 0.4008307797594495 0.2500000000000000
0.5991692202405506 0.4008307797594495 0.7500000000000000
0.5964579316104704 0.9012902740791577 0.2500000000000000
0.5964579316104704 0.9012902740791577 0.7500000000000000
0.4035420683895296 0.0987097259208422 0.2500000000000000
0.4035420683895296 0.0987097259208422 0.7500000000000000
0.4008307797594495 0.5991692202405506 0.2500000000000000
0.4008307797594495 0.5991692202405506 0.7500000000000000
0.9095402707424067 0.0904597292575933 0.2500000000000000
0.9095402707424067 0.0904597292575933 0.7500000000000000
0.9012902740791577 0.5964579316104704 0.2500000000000000
0.9012902740791577 0.5964579316104704 0.7500000000000000

KPOINTS

K-Points along high symmetry lines in orth.
5 ! 5 intersections
Line-mode
cart
0 0 0 !Gamma
0.0 0.0 0.5 !Z
0.0 0.0 0.5 !Z
0.5 0.5 0.5 !R
0.5 0.5 0.5 !R
0 0.5 0.5 !T
0 0.5 0.5 !T
0 0.5 0 !Y
0 0.5 0 !Y
0.5 0.5 0 !S
0.5 0.5 0 !S
0.5 0 0 !X
0.5 0 0 !X
0 0 0 !Gamma

POTCAR

Co-GGA-PBE

Ti-GGA-PBE

O-GGA-PBE