| 查看: 3865 | 回复: 8 | |||
奔跑的爷们版主
|
[求助]
请做过Partical charge density的前辈进来帮忙看看输入文件有何问题？ 已有2人参与
|
分别想对能量段（都是相对于费米能级）：（-3，-0.2），（-0.2,0），（0，0.2）进行分析，读入了整个能量范围的自洽计算的WAVECAR，但是计算后发现，三个计算输出的CHGCAR居然是一模一样的，也就是说参数根本没起作用，这里附上我的INCAR与Terminal上的显示输出，请作为Partical charge density的前辈多多指教……小生先行谢过了！ INCAR: ######## ENCUT = 550 ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-6 IBRION = -1 NSW = 0 ISPIN = 2 MAGMOM = 32*0 1*2 LORBIT = 11 GGA = PE PREC = Accurate ISTART = 1 ICHARG = 1 LPARD = .TURE. NBMOD = -3 EINT = -0.3 -0.2 (其余两个计算设置的是-0.2与0.2) LSEPB = .FALSE. LSEPK = .FALSE. Terminal输出： vasp.5.2.12 11Nov11 complex POSCAR found type information on POSCAR C Pb POSCAR found : 2 types and 33 ions ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of k-points has changed, file: 8 present: 27 trying to continue reading WAVECAR, but it might fail POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully RD_RHO_PAW: ion 1 data corrupt WARNING: PAW occupancies are missing on CHGCAR Calculating partial charge density. Open file 1 INCAR for input. NDMOD = -3 Energy range vs. Fermi energy from INCAR: -0.200 0.000 Efermi = -2.168 No KPOINTS given: use all of them. ***************************************************** * Parameters from pardens ***************************************************** NBMOD is set to -3 Selected energy range (EINT) -2.3676 -2.1676 Selected all k-points to calculate charge density. k-point no. 1; bands inside the range 0 k-point no. 2; bands inside the range 0 k-point no. 3; bands inside the range 0 k-point no. 4; bands inside the range 1 66 k-point no. 5; bands inside the range 0 k-point no. 6; bands inside the range 1 66 k-point no. 7; bands inside the range 1 66 k-point no. 8; bands inside the range 1 66 k-point no. 9; bands inside the range 1 66 k-point no. 10; bands inside the range 1 66 k-point no. 11; bands inside the range 1 66 k-point no. 12; bands inside the range 1 66 k-point no. 13; bands inside the range 1 66 k-point no. 14; bands inside the range 1 66 k-point no. 15; bands inside the range 1 66 k-point no. 16; bands inside the range 1 66 k-point no. 17; bands inside the range 1 66 k-point no. 18; bands inside the range 1 66 k-point no. 19; bands inside the range 1 66 k-point no. 20; bands inside the range 1 66 k-point no. 21; bands inside the range 1 66 k-point no. 22; bands inside the range 1 66 k-point no. 23; bands inside the range 1 66 k-point no. 24; bands inside the range 1 66 k-point no. 25; bands inside the range 1 66 k-point no. 26; bands inside the range 1 66 k-point no. 27; bands inside the range 1 66 Finished calculating partial charge density. VASP will stop now. |
回复此楼» 收录本帖的淘帖专辑推荐
 光学性质计算 |
» 猜你喜欢
求调剂：一志愿：南京大学 专业：0705 总分320 ，本科985，四六级已过
已经有3人回复
-
环境工程 085701，267求调剂
已经有14人回复
-
308求调剂
已经有12人回复
-
求调剂：085600材料与化工，考材科基，总分319
已经有21人回复
-
311求调剂
已经有8人回复
-
294分080500材料科学与工程求调剂
已经有13人回复
-
288求调剂 一志愿哈工大 材料与化工
已经有19人回复
-
288资源与环境专硕求调剂，不限专业，有学上就行
已经有23人回复
-
一志愿085600中科院宁波所276分求调剂
已经有17人回复
-
271求调剂
已经有11人回复
mywai520
版主
- 应助: 339 (大学生)
- 金币: 10425.6
- 红花: 45
- 帖子: 1664
- 在线: 296.9小时
- 虫号: 265142
- 注册: 2006-07-09
- 专业: 凝聚态物性 II ：电子结构
【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
奔跑的爷们: 金币+5, ★有帮助 2014-05-23 01:54:59
蛋蛋小童鞋: 回帖置顶 2016-07-24 16:44:47
感谢参与，应助指数 +1
奔跑的爷们: 金币+5, ★有帮助 2014-05-23 01:54:59
蛋蛋小童鞋: 回帖置顶 2016-07-24 16:44:47
|
先计算能带后再分析，步骤如下： 第一种Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. IBAND= 20 21 22 23 KPUSE= 1 2 3 4 LSEPB=.TRUE. LSEPK=.TRUE. 这样的INCAR给出的是指定能带，指定K点所对应的Partial Charge。分析导带、价带等的Partial Charge特性，通常采用的都是这种模式。 第二种Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. EINT = -10.3 -5.1 LSEPB=.FALSE. LSEPK=.FALSE. 这样的INCAR给出的是在[-10.3 -5.1]能量之间的Partial Charge。这种模式适合于分析某个能量区间内的波函数的性质。 第三种Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. NBMOD=-3 EINT = -1 LSEPB=.FALSE. LSEPK=.FALSE. 这样的INCAR给出的是从[Ef-1.0 Ef]能量之间的Partial Charge。这种模式最利于分析费米面附近的波函数的性质。 |
2楼2014-05-22 22:14:36
pangrui1985
专家顾问
- 应助: 25 (小学生)
- 金币: 23.2
- 红花: 6
- 帖子: 142
- 在线: 89.2小时
- 虫号: 2808500
- 注册: 2013-11-18
- 专业: 凝聚态物性I:结构、力学和
3楼2014-05-22 23:32:37
奔跑的爷们
管理员
- 应助: 30 (小学生)
- 金币: 705.8
- 散金: 149
- 红花: 9
- 帖子: 800
- 在线: 269.8小时
- 虫号: 2568572
- 注册: 2013-07-27
- 性别: GG
- 专业: 理论和计算化学
4楼2014-05-23 01:54:13
奔跑的爷们
管理员
- 应助: 30 (小学生)
- 金币: 705.8
- 散金: 149
- 红花: 9
- 帖子: 800
- 在线: 269.8小时
- 虫号: 2568572
- 注册: 2013-07-27
- 性别: GG
- 专业: 理论和计算化学
5楼2014-05-23 02:00:05
6楼2015-02-02 09:59:55
djh434325996
专家顾问
- 应助: 3 (幼儿园)
- 金币: 4231.4
- 散金: 10
- 红花: 1
- 帖子: 268
- 在线: 116.6小时
- 虫号: 1829360
- 注册: 2012-05-22
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
7楼2015-05-28 23:49:15
奔跑的爷们
版主
- 应助: 30 (小学生)
- 金币: 705.8
- 散金: 149
- 红花: 9
- 帖子: 800
- 在线: 269.8小时
- 虫号: 2568572
- 注册: 2013-07-27
- 性别: GG
- 专业: 理论和计算化学
8楼2015-05-29 22:36:50
yang-congxia
实习版主
- 应助: 2 (幼儿园)
- 金币: 994.8
- 红花: 1
- 帖子: 88
- 在线: 32.7小时
- 虫号: 3842333
- 注册: 2015-04-30
- 性别: MM
- 专业: 半导体材料
9楼2016-07-23 16:15:12
