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Hello,

I have recently tried to use VASP with vdW-DF correction.
But, every vdW-DFT methods in VASP give similar erroneous output as follows in SCF procedure.

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 14.8006153
DAV: 1 0.459843273174E+03 0.45984E+03 -0.26486E+04 5280 0.100E+03
DAV: 2 0.942204224790E+01 -0.45042E+03 -0.41709E+03 5376 0.312E+02
DAV: 3 -0.352886394999E+01 -0.12951E+02 -0.12867E+02 6528 0.617E+01
DAV: 4 -0.358629092538E+01 -0.57427E-01 -0.57424E-01 5616 0.410E+00
DAV: 5 -0.358671735103E+01 -0.42643E-03 -0.42641E-03 6848 0.290E-01 0.585E+00
Total vdW correction in eV: 29.2962342
DAV: 6 0.122068447183E+02 0.15794E+02 -0.33091E+00 6432 0.137E+01 0.111E+00
Total vdW correction in eV: 43.7167489
DAV: 7 0.267270934010E+02 0.14520E+02 -0.18573E-01 6832 0.477E+00 0.630E-01
Total vdW correction in eV: 58.1120454
.........................

Total vdW correction energy increases by almost same amount every SCF step. This situation is independent on the number of cpu (even 1cpu) and SCF algorithm. However, there is no problem in normal DFT calculation without correction.

I guess that it might be due to our specific compilation environment. However, I would like to know the clue for the discussion with system manager. Which part of source code can cause this kind of problem?

Any help will be sincerely appreciated.

JJ

PS: Sorry, due to my mistake, I uploaded the post here not installation.
<span class='smallblacktext'>[ Edited ]</span>

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