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fix bug in reading forces from OUTCAR
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-1
lines changed

4 files changed

+3096
-1
lines changed

dpdata/vasp/outcar.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -128,5 +128,5 @@ def analyze_block(lines, ntot, nelm) :
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tmp_l = lines[jj]
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info = [float(ss) for ss in tmp_l.split()]
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coord.append(info[:3])
131-
force.append(info[3:])
131+
force.append(info[3:6])
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return coord, cell, energy, force, virial, is_converge

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