Platinum(111) surface. total energy calculation

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
neogien

Platinum(111) surface. total energy calculation

#1 Post by neogien » Thu Dec 14, 2006 2:30 pm

Hi everyone.

I had completed the relaxation of Pt (111) surface (there is my previous question dealed with it below).

Now I just finished calculation on the total energy of relaxed surface(slab) owing to know the reference energy for atomic or molecular adsorptions.

During surface relaxation, the mag value had converged to 0. I think it is natural. However, after total energy calculation I founed that the mag value in OSZICAR file was higher than 1 (6.7xx, I performed ISPIN=2 calculation).

What is the problem?
Should I restrict the NUPDOWN value to 0 manually, to make mag value to 0?? Or can I just neglect it?
The high mag value means there are some problems in optimized slab structure?
Is this a natural result caused by setting ISMEAR to -5 ??

I'm attaching my INCAR and OSZICAR file.

--------------------INCAR-------------------------
System = Pt 3x3x4
ENMAX = 400
ISMEAR = -5
SIGMA = 0.2
GGA = RP
ISPIN = 2

NSW = 0
IBRION = -1
ISIF = 2

ALGO = fast
LREAL = A
POTIM = 0.02

LORBIT = 11
LCHARG=.FALSE
LWAVE=.FALSE

------OSZICAR-------------
DAV: 1 0.340225118022E+04 0.34023E+04 -0.13154E+05 4808 0.109E+03

DAV: 2 0.124279599260E+03 -0.32780E+04 -0.29634E+04 4912 0.425E+02

DAV: 3 -0.165000821581E+03 -0.28928E+03 -0.26012E+03 5880 0.112E+02

DAV: 4 -0.179798837649E+03 -0.14798E+02 -0.13957E+02 6152 0.285E+01

DAV: 5 -0.180079604355E+03 -0.28077E+00 -0.27966E+00 6232 0.330E+00 0.246E+01
RMM: 6 -0.168022646075E+03 0.12057E+02 -0.35288E+01 5079 0.178E+01 0.177E+01
RMM: 7 -0.172963709639E+03 -0.49411E+01 -0.16083E+01 5111 0.930E+00 0.237E+01
RMM: 8 -0.158645997213E+03 0.14318E+02 -0.51512E+00 5027 0.537E+00 0.762E+00
RMM: 9 -0.158683643781E+03 -0.37647E-01 -0.86580E-01 5184 0.170E+00 0.720E+00
RMM: 10 -0.159573857126E+03 -0.89021E+00 -0.33584E-01 5375 0.124E+00 0.967E+00
RMM: 11 -0.159951902758E+03 -0.37805E+00 -0.94222E-01 5033 0.234E+00 0.450E+00
RMM: 12 -0.161511463316E+03 -0.15596E+01 -0.34310E-01 5020 0.118E+00 0.394E+00
RMM: 13 -0.162967125492E+03 -0.14557E+01 -0.45788E-01 4943 0.127E+00 0.311E+00
RMM: 14 -0.166582401822E+03 -0.36153E+01 -0.19691E+00 4883 0.197E+00 0.174E+00
RMM: 15 -0.168460842339E+03 -0.18784E+01 -0.13662E+00 4982 0.142E+00 0.989E-01
RMM: 16 -0.168664262298E+03 -0.20342E+00 -0.17983E-01 5193 0.611E-01 0.406E-01
RMM: 17 -0.168672484957E+03 -0.82227E-02 -0.27150E-02 5185 0.317E-01 0.234E-01
RMM: 18 -0.168702147756E+03 -0.29663E-01 -0.17120E-02 5088 0.205E-01 0.136E-01
RMM: 19 -0.168732496537E+03 -0.30349E-01 -0.61479E-03 4694 0.129E-01 0.812E-02
RMM: 20 -0.168754494555E+03 -0.21998E-01 -0.61103E-03 4543 0.128E-01 0.540E-02
RMM: 21 -0.168770785552E+03 -0.16291E-01 -0.35079E-03 4163 0.854E-02 0.299E-02
RMM: 22 -0.168779887072E+03 -0.91015E-02 -0.17382E-03 3907 0.693E-02 0.212E-02
RMM: 23 -0.168786410607E+03 -0.65235E-02 -0.84236E-04 3598 0.503E-02 0.134E-02
RMM: 24 -0.168789422264E+03 -0.30117E-02 -0.35625E-04 3327 0.325E-02 0.814E-03
RMM: 25 -0.168789778397E+03 -0.35613E-03 -0.15835E-04 3116 0.229E-02 0.496E-03
RMM: 26 -0.168789857748E+03 -0.79351E-04 -0.70778E-05 2814 0.157E-02

1 F= -.16878986E+03 E0= -.16878986E+03 d E =0.000000E+00 mag= 6.7341

<span class='smallblacktext'>[ Edited ]</span>
Last edited by neogien on Thu Dec 14, 2006 2:30 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Platinum(111) surface. total energy calculation

#2 Post by admin » Fri Dec 15, 2006 2:37 pm

so, what did you actually do in that last run?
Last edited by admin on Fri Dec 15, 2006 2:37 pm, edited 1 time in total.

neogien

Platinum(111) surface. total energy calculation

#3 Post by neogien » Wed Dec 20, 2006 3:37 am

I had tried to get reference energy (total energy) of optimized Pt(111) slab system. Because I had found a mention that Ismear=-5 is more reliable to calculate total energy of system so I had used it.

After posting this question I also tested with Ismear = 1.
The mag value was converged to 0.
Last edited by neogien on Wed Dec 20, 2006 3:37 am, edited 1 time in total.

Post Reply