[Pw_forum] discrepancy in tests

WANG YUANQING yuanqing.wang at riken.jp
Sat Feb 28 07:53:46 CET 2015


Dear all,

  I have checked the difference (please see below). In fact, the
difference is  obvious. Now, I do not know where this problem comes
from and how should I do to fix it? Can you give  me some advice?

Thanks in advance.

Best,

Yuanqing Wang


\\\\\\\\\\\\\\\\\\\\\\\\
<      atom    1 type  1   force =     0.11319036    0.11319036    
0.11319036
<      atom    2 type  1   force =     0.11316353    0.11316353    
0.11316353
<      atom    3 type  2   force =    -0.25890471   -0.25890471  
-0.25890471
<      atom    4 type  3   force =     0.03255082    0.03255082    
0.03255082
---
>      atom    1 type  1   force =     0.00000040    0.00000040    
0.00000040
>      atom    2 type  1   force =    -0.00000101   -0.00000101   
-0.00000101
>      atom    3 type  2   force =    -0.14189797   -0.14189797   
-0.14189797
>      atom    4 type  3   force =     0.14189858    0.14189858    
0.14189858
852c849
<      Total force =     0.530215     Total SCF correction =     0.000021
---
>      Total force =     0.347578     Total SCF correction =     0.000021
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\

	



More information about the users mailing list