[Pw_forum] discrepancy in tests
yuanqing.wang at riken.jp
yuanqing.wang at riken.jp
Sat Feb 28 07:50:19 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
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