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Re: Re: [abinit-forum] alpha boron structure


Chronological Thread 
  • From: bouhadda@yahoo.com
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] alpha boron structure
  • Date: Tue, 19 Feb 2008 14:11:17 +0100

dear bruno thank you for your replay
i try with this input file according to
http://cst-www.nrl.navy.mil/lattice/struk.xmol/alphaB.pos with B-I in 6h and
B-II-in 6h:
#structure et energie total de B
#Definition de la maille elementaire
#**********************************
acell 1.00000 1.0000000 1.00000 angstrom
rprim 2.45500000 -1.41739000 4.19000000
.00000000 2.83479000 4.19000000
-2.45500000 -1.41739000 4.19000000

#Definition des atomes
#*********************
natom 12
ntypat 1
znucl 5
typat 12*1
xred .01000011 -.35100021 .01000011
.01000077 .01000050 -.35100127
-.35100127 .01000050 .01000077
-.01000011 .35100021 -.01000011
-.01000077 -.01000050 .35100127
.35100127 -.01000050 -.01000077
.23000041 -.37100083 .23000041
.23000145 .22999913 -.37100058
-.37100058 .22999913 .23000145
-.23000041 .37100083 -.23000041
-.23000145 -.22999913 .37100058
.37100058 -.22999913 -.23000145
ixc 11
#Definition de la procedure scf
#******************************
iscf 5
nstep 100
#Definition de la base d'ondes planes
#************************************
ecut 20
kptopt 1
#Structural relaxation
#*********************
toldfe 1.0d-4
but the output file is :
Symmetries : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 5 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 20 mffmem =
1
P mgfft = 40 mkmem = 9 mpssoang= 4 mpw =
2535
mqgrid = 3001 natom = 12 nfft = 64000 nkpt =
9
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 2501 ntypat = 1 occopt =
1
================================================================================
P This job should need less than 25.586 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.965 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
but alpha -boron must have 166 space group. iam sure that i have do something
wrong. thank you



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