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 \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
