|||
关注:
1) CALYPSO使用过程中问题集锦
2) CALYPSO对表面重构的预测原理及操作技巧
关注官网支持:http://www.calypso.cn/
5. DistanceOfIon设置规则
DistanceOfIon
是原子间距离的矩阵,
如果你的元素有2个,分别为 A, B
矩阵就是
AA AB
BA BB
的距离
4. 请问:CALYPSO产生了171个结构,但没有一个结构优化成功,不知原因何在? POTCAR,INCAR_*,input.dat文件齐全....
OSZICAR变化情况如下所示,估计就是Maxtime不够所致,谢谢小吕:
grep F= OSZICAR
1 F= -.10768828E+03 E0= -.10768288E+03 d E =-.107688E+03
2 F= -.10769168E+03 E0= -.10768638E+03 d E =-.339660E-02
3 F= -.10769183E+03 E0= -.10768654E+03 d E =-.354283E-02
WYC:是不是优化的精度要求太高了呀
YXQ:
嗯,或许可以降低下ENCUT
INCAR_4设置:
PREC = Accurate
ENCUT = 400.0
EDIFF = 1e-4
ENMAX查看情形如下:
grep ENMAX OUTCAR
ENMAX = 250.000; ENMIN = 200.000 eV
ENMAX = 222.664; ENMIN = 166.998 eV
WYC:
如果优化这么长时间(MaxTime = 80800),有点太浪费了,预测完之后,多拿出一些能量低的结构进行精细优化就可以了~
YXQ:有道理,那我在预测时将ENCUT取成与ENMAX中的最大值相等
Default:
ENCUT = largest ENMAX from POTCAR-file
ZhuLi:
3. 如何查看是否可以停止预测
head -1 pso_sor_*
yxq:
谢谢寒雨的耐心解答。 那应设置成T,Parallel= T
? 因为VASP优化通常都是并行的,yxq:
理解了,那我还是选用F。
1. 换了新版的calypso3.3,还是老问题对AB型结构预测正常,优化不正常,部分输出文件如下:
可能是ENCUT设置过高,或增加MaxTime 时间
1) grep F= OSZICAR
1 F= -.33137627E+01 E0= -.32943625E+01 d E =-.331376E+01
2 F= -.35359058E+01 E0= -.35175160E+01 d E =-.222143E+00
3 F= -.39533879E+01 E0= -.39240621E+01 d E =-.639625E+00
4 F= -.35860587E+01 E0= -.35606978E+01 d E =-.272296E+00
5 F= -.40246432E+01 E0= -.39935922E+01 d E =-.710880E+00
6 F= -.41482412E+01 E0= -.41189295E+01 d E =-.123598E+00
7 F= -.44744004E+01 E0= -.44422816E+01 d E =-.449757E+00
8 F= -.48514612E+01 E0= -.48301638E+01 d E =-.826818E+00
9 F= -.48992242E+01 E0= -.48727840E+01 d E =-.874581E+00
10 F= -.50559613E+01 E0= -.50311562E+01 d E =-.156737E+00
11 F= -.53952954E+01 E0= -.53681022E+01 d E =-.496071E+00
2) vi results/pso_sor_1
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
610612509.000000
....
3) vi CALYPSO.log
_______ _______ _ _______ _______ _______
( ____ ( ___ )( | /|( ____ )( ____ ( ___ )
| ( /| ( ) || ( ( / )| ( )|| ( /| ( ) |
| | | (___) || | (_) / | (____)|| (_____ | | | |
| | | ___ || | / | _____)(_____ )| | | |
| | | ( ) || | ) ( | ( ) || | | |
| (____/| ) ( || (____/| | | ) /____) || (___) |
(_______/|/ |(_______/_/ |/ _______)(_______)
Program CALYPSO v.3.2 starts ...
Today is 1Sep2013 at 13:20: 8
Step : 1
Nstru : 1
Random Structure
space group : 207
4 4
Volume : 96.00002295
Kpoint1: 1 1 1
Nstru : 2
Random Structure
space group : 25
4 4
Volume : 96.00002340
Kpoint1: 1 1 1
Nstru : 3
Random Structure
space group : 81
2 2
Volume : 48.00001127
Kpoint1: 1 1 1
Nstru : 4
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