Skip to Content.
Sympa Menu

forum - [abinit-forum] supercell calculation stoped on ce system

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

[abinit-forum] supercell calculation stoped on ce system


Chronological Thread 
  • From: Jian-Zhou ZHAO <jianzhou.zhao@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] supercell calculation stoped on ce system
  • Date: Thu, 15 Oct 2009 09:26:34 +0200 (CEST)

Hi,
I want to do a frozen-phonon calculation on fcc Ce system, first I build a 8
atoms supercell for test, here is my input file:
########################################################
acell 3*9.70066

rprim 0.000000000000000 1.000000000000000 1.000000000000000
1.000000000000000 0.000000000000000 1.000000000000000
1.000000000000000 1.000000000000000 0.000000000000000

ntypat 1
znucl 58

natom 8
typat 8*1
xred 0.002000000000000 0.000000000000000 0.000000000000000
0.500000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.500000000000000 0.000000000000000
0.500000000000000 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.500000000000000
0.500000000000000 0.000000000000000 0.500000000000000
0.000000000000000 0.500000000000000 0.500000000000000
0.500000000000000 0.500000000000000 0.500000000000000

occopt 3

tsmear 100 K

nband 64

iscf 17
ixc 11

ecut 12. Ha

pawecutdg 36. Ha

usepawu 1
lpawu 3
upawu 1.9 eV
jpawu 0.0 eV

nsppol 2
nspinor 1
nspden 2

nsym 0
kptopt 3
ngkpt 4 4 4
nshiftk 1
shiftk 0.5 0.5 0.5

wfoptalg 11
nbdblock 8

toldff 1.0E-4
nstep 200

prtwf 0 prtden 0 prteig 0
########################################################

And my paw psp file is downloaded from abinit.org.

But I got the following error:
########################################################
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
**** In vtorho for isppol= 1
-P-0000 fxphas : BUG -
-P-0000 The eigenvector number 1 has zero norm.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...
########################################################

Is there something wrong with my input?

Thank you!


  • [abinit-forum] supercell calculation stoped on ce system, Jian-Zhou ZHAO, 10/15/2009

Archive powered by MHonArc 2.6.16.

Top of Page