---------------------------- Original Message ----------------------------
Subject: Diagon vs OrderN
From: [EMAIL PROTECTED]
Date: Thu, May 12, 2005 1:35 am
To: "Siesta, Self-Consistent DFT LCAO program,
http://www.uam.es/siesta"; <[EMAIL PROTECTED]>
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Dear All,
I am new SIESTA user. I am trying to relax C nanotube structure
with 532 atoms in unit cell. If the technique used is OrderN, the
particular place in the input file looks like
"
# Eigenvalue problem: order-N or diagonalization
SolutionMethod OrderN # OrderN or Diagon
ElectronicTemperature 5 K # Temp. for Fermi smearing
# Molecular dynamics and relaxations
MD.TypeOfRun CG # Type of dynamics:
MD.NumCGsteps 40
MD.MaxForceTol 0.04 eV/Ang "
The output file, then, has written many times that CG tolerance
is reached but never said that it is starting next CG move as
it said for the 0th CG move as "Begin CG move = 0". I am
running the same job with the option diagon & there it is
printing after every CG move that
"Begin CG move = 2" etc etc...
So, I am little bit confused about the output file structure
of the OrderN case. I ll copy some partsof the output file for
OrderN:
".......................
cgwf: iter = 1000 grad = -0.000757 Eb(Ry) = -1368.701892
cgwf: Maximum number of CG iterations reached
denmat: qtot (before DM normalization) = 2574.6250
ordern: qtot (after DM normalization) = 2128.0000
siesta: iscf = 5
................................... in this way, last few lines are:
siesta: iscf = 79
Eharris(eV) = -76851.8386 E_KS(eV) = -76851.7380 dDmax = 0.0073
ordern: enum = 2128.0000
cgwf: iter = 1 grad = -0.000290 Eb(Ry) = -1401.943352
cgwf: CG tolerance reached
denmat: qtot (before DM normalization) = 2582.4289
ordern: qtot (after DM normalization) = 2128.0000
siesta: iscf = 80
Eharris(eV) = -76851.8250 E_KS(eV) = -76851.7798 dDmax = 0.0069
"
Can you please help me to understand these differences? What is
"iscf step" here?
Best regards, Mousumi
