My Community

Hi there,

I tried to relax the bulk surface (IBRION = 2). But The job doesn't proceed. In the OSZICAR file it wrote nothing.

The OSZICAR file is as follows:

N E dE d eps ncg rms rms(c)


After that it wrote nothing.

The OUTCAR file is as follows:


total amount of memory used by VASP on root node 539721. kBytes
========================================================================

base : 30000. kBytes
nonlr-proj: 50828. kBytes
fftplans : 93561. kBytes
grid : 178495. kBytes
one-center: 1492. kBytes
wavefun : 185345. kBytes

INWAV: cpu time 0.00: real time 0.00
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 25 NGZ = 59
(NGX =216 NGY =192 NGZ =252)
gives a total of 63425 points

initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1056.0000000 magnetization
keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


Maximum index for non-local projection operator 3014
Maximum index for augmentation-charges 4451 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


First call to EWALD: gamma= 0.108
Maximum number of real-space cells 3x 4x 2
Maximum number of reciprocal cells 3x 2x 4

FEWALD executed in parallel
FEWALD: cpu time 0.02: real time 0.02


----------------------------------------- Iteration 1( 1) ---------------------------------------


POTLOK: cpu time 3.49: real time 3.49
SETDIJ: cpu time 0.18: real time 0.18


Could you please tell me what is the problem??

Your system size is huge ...

Hi Alex, i used 16gb memory. IS that OK? How to solve this...any suggestion?