2
$\begingroup$

I want to replicate this paper, but somehow I cannot get the same results, most important as shown in table 2. Can anyone help me with this?

I have attached the INCAR file. If any correction is needed, please suggest them.

INCAR file tags
SYSTEM = YBa2Cu3O7
   ISTART = 0
   ICHARG = 2
   EDIFF  = 0.1E-4
   EDIFFG = -0.001
   ENCUT = 500
   ISIF = 3
   ISMEAR =  0
   SIGMA = 0.1

   IBRION = 1
  POTIM = 0.5
   NSW  = 500
   
   PSTRESS = 0
   ISPIN = 2
$\endgroup$
7
  • $\begingroup$ What answer are you getting, can you share your POSCAR. Try using IBRION=2 without POTIM. PSTRESS are in KBar $\endgroup$ Commented Jun 29, 2022 at 1:14
  • $\begingroup$ @Pranavkumar thakyou so much for suggetion. i will do it. here is poscar details $\endgroup$ Commented Jun 29, 2022 at 6:53
  • $\begingroup$ Y1 Ba2 Cu3 O7 1.0 3.844668 0.000000 0.000000 0.000000 3.926152 0.000000 0.000000 0.000000 11.823664 Y Ba Cu O 1 2 3 7 direct 0.500000 0.500000 0.500000 0.500000 0.500000 0.819391 0.500000 0.500000 0.180609 0.000000 0.000000 0.646678 0.000000 0.000000 0.353322 0.000000 0.000000 0.000000 0.000000 0.500000 0.000000 0.500000 0.000000 0.620653 0.500000 0.000000 0.379347 0.000000 0.500000 0.621651 0.000000 0.500000 0.378349 0.000000 0.000000 0.840820 0.000000 0.000000 0.159180 $\endgroup$ Commented Jun 29, 2022 at 6:54
  • $\begingroup$ Also shoud i use isif 4 or isif 3? $\endgroup$ Commented Jun 29, 2022 at 7:00
  • $\begingroup$ I also got little different value at zero pressure, The difference might come from different type of psudopotential within PBE (not mentioned in paper). You check qualitative change of lattice parameter with pressure. Curve profile is important more than exact value. $\endgroup$ Commented Jul 1, 2022 at 8:46

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