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VASP 赝势文件在学习

已有 19360 次阅读 2014-5-22 22:37 |个人分类:电子结构计算|系统分类:科研笔记

关注：

1）赝势类型及选择

2） POTCAR中各参数含义，从POTCAR文件如何判别GGA、LDA、及超软以及PAW势

Some more technical nitpicks:

In the current version, do not use ultrasoft pseudopotentials (“US-PP”) in your POTCAR; please use PAW potentials instead.

Also, the gamma-only version of VASP is not supported; please run the single-point calculation with the “default” (complex) version, no matter which k points you are looking at. Finally, we currently recommend avoiding _sv potentials in the single-point calculation.

赝势文件

PAW_PBE H 15Jun2001
1.00000000000000000
parameters from PSCTR are:
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, .9179 Ry

TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = .701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 2.174 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
QCUT = -5.749; QGAM = 11.498 optimization parameters

Description
l E TYP RCUT TYP RCUT
0 .000 23 1.100
0 .500 23 1.100
1 -.300 23 1.100
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40
4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98
2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84
1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01
.925 .851 .782 .719 .642 .590 .526 .482
.430 .382 .339 .301 .267 .236 .209 .178
.157 .133 .113 .988E-01 .832E-01 .697E-01 .562E-01 .467E-01
.386E-01 .305E-01 .239E-01 .186E-01 .143E-01 .109E-01 .820E-02 .580E-02
.425E-02 .291E-02 .195E-02 .130E-02 .808E-03 .544E-03 .368E-03 .278E-03
.239E-03 .227E-03 .225E-03 .224E-03 .218E-03 .204E-03 .181E-03 .156E-03
.127E-03 .983E-04 .735E-04 .520E-04 .369E-04 .274E-04 .225E-04 .204E-04
.201E-04 .200E-04 .193E-04 .178E-04 .151E-04 .121E-04 .914E-05 .676E-05
.512E-05 .437E-05 .412E-05 .410E-05
END of PSCTR-controll parameters

PAW_PBE Sc 04Feb2005
3.00000000000000
parameters from PSCTR are:
VRHFIN =Sc: 3p4s3d
LEXCH = PE
EATOM = 44.6420 eV, 3.2811 Ry

TITEL = PAW_PBE Sc 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 44.956; ZVAL = 3.000 mass and valenz
RCORE = 3.000 outmost cutoff radius
RWIGS = 3.000; RWIGS = 1.588 wigner-seitz radius (au A)
ENMAX = 154.763; ENMIN = 116.072 eV
RCLOC = 1.776 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP

EAUG = 301.784
DEXC = 0.000
RMAX = 3.066 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 3.011 radius for radial grids
RDEPT = 2.461 core radius for aug-charge

Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -4394.2533 2.0000
2 0 0.50 -471.0040 2.0000
2 1 1.50 -384.9788 6.0000
3 0 0.50 -52.1410 2.0000
3 1 1.50 -30.8841 6.0000
3 2 2.50 -1.3655 2.0000
4 0 0.50 -3.5584 1.0000
4 1 0.50 -2.7212 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT

2 -1.3655439 23 3.000
2 -2.7261265 23 3.000
0 -3.5583719 23 3.000
0 27.2116520 23 3.000
1 -5.4423304 23 3.000
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
14.3 13.7 13.3 12.7 12.4 11.8 11.1 10.8
10.2 9.60 9.30 8.70 8.13 7.56 7.02 6.49
5.99 5.51 5.04 4.39 3.99 3.61 3.08 2.76
2.46 2.05 1.69 1.48 1.20 0.955 0.752 0.584
0.446 0.334 0.246 0.177 0.110 0.751E-01 0.432E-01 0.278E-01
0.151E-01 0.854E-02 0.559E-02 0.455E-02 0.434E-02 0.432E-02 0.418E-02 0.372E-02
0.316E-02 0.238E-02 0.165E-02 0.118E-02 0.778E-03 0.553E-03 0.451E-03 0.434E-03
0.429E-03 0.401E-03 0.339E-03 0.260E-03 0.185E-03 0.131E-03 0.100E-03 0.883E-04
0.864E-04 0.824E-04 0.714E-04 0.557E-04 0.390E-04 0.298E-04 0.257E-04 0.248E-04
0.232E-04 0.196E-04 0.145E-04 0.111E-04 0.942E-05 0.901E-05 0.826E-05 0.681E-05
0.511E-05 0.415E-05 0.388E-05 0.360E-05 0.295E-05 0.226E-05 0.193E-05 0.182E-05
0.160E-05 0.126E-05 0.103E-05 0.970E-06 0.856E-06 0.683E-06 0.574E-06 0.538E-06
0.457E-06 0.369E-06 0.332E-06 0.301E-06
END of PSCTR-controll parameters

摘录：

xiao72379 (站内联系TA)

VASP使用的赝势文件大体上分为2类：1）US-PP，即pot、pot_gga 2)paw,即paw、paw_pbe、paw_gga。其中pot是LDA势，pot_gga是gga势，paw是LDA势，paw_pbe是pbe势，paw_gga是gga势。近年来US-PP类的赝势使用的已经很少了，我记忆中最近没看到使用这类赝势的paper，采用较多的是paw_gga与paw_pbe。当然具体怎么选择你要是不清楚的话，参考文献的选择将是个好的解决办法

网络摘录：

请问有人用过GGA+U计算的吗？计算的时候除了在INCAR中设置LDAU LDAUTYPE LDAUL LDAUU LDAUJ等还需要设置什么吗？比如说POTCAR中的赝势和不加U的时候是一样的吗？
另外还有个问题，就是参数GGA的各个选择：PW PB LM 91 PE RP分别对应的是哪一种交换关联泛函呢，我们常用的PW91和PBE跟这个是一回事吗？感觉不是啊，有点混了，还请大家多多指教，谢谢

liluyan (站内联系TA)

除了INCAR里面不需要其它的设置了
在VASP中就有三种赝势吧.potpaw, potpaw_GGA, potpaw_PBE. potpaw_GGA就是PW91.potpaw_PBE就是GGA-PBE对应的赝势

hechaoyu (站内联系TA)

PAW_PBE H 15Jun2001
1.00000000000000000
parameters from PSCTR are:
VRHFIN =H: ultrasoft test
LEXCH = PE <<=====注意这里，这里就是你INCAR中写GGA的值。
EATOM = 12.4884 eV, .9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius

hechaoyu (站内联系TA)

GGA的设置，就选POTCAR中LEXCH的值就可以了

liluyan (站内联系TA)

如果采用了paw_pbe势的话，INCAR里面GGA设置成GGA=PE, LSDA就是交换关联能用的局域密度近似,s代表的是加上自旋

bingmou (站内联系TA)

Originally posted by xiaojie7783 at 2009-12-14 09:43:
那如果我采用LDA+U的话是不是要在INCAR里设置为计算自旋（ISPIN），这个方法跟LSDA有什么联系吗？

如果是用LDA的交换关联能加上ISPIN就是LSDA。ISPIN只是打开自旋极化计算，交换关联能只是电子之间的作用。所以，LDA，GGA都可以。
LDA+U不一定要加上ISPIN，如果不计算磁学性能的话，例如能隙。如果计算磁学性能，就要加上ISPIN
最后+U这个方法是有一定争议的，慎用

计算问题可能与赝势相关

POSCAR found type information on POSCAR H Sc
POSCAR found : 2 types and 8 ions

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend that you set |
| NPAR = 4 - approx SQRT( number of cores) |
| (number of cores/NPAR must be integer) |
| This setting will greatly improve the performance of VASP for DFT. |
| The default NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing. |
| Unfortunately you need to use the default for hybrid, GW and RPA |
| calculations. |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew

OURCAR 文件摘录

The dynamic configuration has the point symmetry O_h .

irot : 1
--------------------------------------------------------------------
isymop: 1 0 0
0 1 0
0 0 1

gtrans: 0.0000000 0.0000000 0.0000000

ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5)
( 6-> 6) ( 7-> 7) ( 8-> 8)

ptrans: 0.5000000 0.5000000 0.0000000
rotmap:
( 1-> 4) ( 2-> 3) ( 3-> 2) ( 4-> 1) ( 5-> 8)
( 6-> 7) ( 7-> 6) ( 8-> 5)

ptrans: 0.5000000 0.0000000 0.5000000

rotmap:
( 1-> 2) ( 2-> 1) ( 3-> 4) ( 4-> 3) ( 5-> 6)
( 6-> 5) ( 7-> 8) ( 8-> 7)

irot : 2
--------------------------------------------------------------------
isymop: -1 0 0
0 -1 0
0 0 -1

gtrans: 0.0000000 0.0000000 0.0000000

......

irot : 48
--------------------------------------------------------------------
isymop: 0 0 1
0 1 0
1 0 0

gtrans: 0.0000000 0.0000000 0.0000000

ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1) ( 2-> 4) ( 3-> 3) ( 4-> 2) ( 5-> 5)
( 6-> 8) ( 7-> 7) ( 8-> 6)

ptrans: 0.5000000 0.5000000 0.0000000
rotmap:
( 1-> 4) ( 2-> 1) ( 3-> 2) ( 4-> 3) ( 5-> 8)
( 6-> 5) ( 7-> 6) ( 8-> 7)

ptrans: 0.5000000 0.0000000 0.5000000
rotmap:
( 1-> 3) ( 2-> 2) ( 3-> 1) ( 4-> 4) ( 5-> 7)
( 6-> 6) ( 7-> 5) ( 8-> 8)

KPOINTS: Automatically generated mesh
k-points in reciprocal lattice
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.0

......

47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000

48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------
| || EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### || E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # || E R R R R O O R R |
| E R R R R O O R R ### ### ### || EEEEEEE R R R R OOOOOOO R R ### ### ### |
| || |
-----------------------------------------------------------------------------

似乎是K点设置错误

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