Dear Joshua,
Some intiial comments:
- Have you understood the meaning of the variable 'ecutrho'? You are
using PAWs so better use it :)
- From the documentatino on "starting_magnetization":
<< Values range between -1 (all spins down for the valence
electrons of atom type 'i') to 1 (all spins up). >>
The value 6 is probably scaled down to 1, and the error here is not so
big, and it is only for the initial density.
- You will start, and probably obtain, a ferromagnetic ordering of spins,
is this what you expect/want?
Greetings from Rainy Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Fri, 27 Mar 2015, Joshua Davis wrote:
Dear QE users
Summary: I am attempting a wave-function energy convergence on my Iron
containing compound, but I am have confusing errors that include
lack of electronic convergence, and the statement "g-vectors missing." The
suggested density cut-off is really high for Iron. I think
this may have some thing to do with the errors.
General:
I am using QE 5.1 on Ubuntu 12.04 LTS The pseudopotentials I am using are:
Li.pbe-s-kjpaw_psl.0.2.1.UPF
Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
O.pbe-n-kjpaw_psl.0.1.UPF
The general script I use to make my input files and run them is:
#!/bin/bash
##################################################
# This is a e-cut convergence for a wave function
# of a cell of LiFeO2. $ECUT is in Ry.
##################################################
for ECUT in 50 70 80 90 100 110 120 130 140 150 160
do
rm -rf ./scratch/*
cat > LiFeO2_ec$ECUT.in << EOF
&CONTROL
title = 'LiFeO2ECUTtest',
calculation = 'vc-relax',
pseudo_dir = '../pot',
outdir = './scratch',
prefix = 'lifeo2ecut',
etot_conv_thr = 1.0D-5,
forc_conv_thr = 1.0D-4
/
&SYSTEM
ibrav = 8,
a = 5.51600,
b = 6.41390,
c = 5.07890,
nat = 16,
ntyp = 3,
starting_magnetization(1) = 0,
starting_magnetization(2) = 6,
starting_magnetization(3) = 0,
ecutwfc = $ECUT,
nspin = 2,
occupations = 'smearing',
smearing = 'gaussian',
degauss = 2.0D-2
/
&ELECTRONS
mixing_beta = 0.7,
electron_maxstep = 200,
conv_thr = 1.D-8
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs',
cell_dofree = 'xyz'
/
ATOMIC_SPECIES
Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF
Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
...
...
..
K_POINTS (gamma)
EOF
----------------------------------------------------------------------------------------------------------------
Joshua D. Davis
Graduate Assistant
Department of Chemistry
Michigan State University
578 S. Shaw Lane, room 432
East Lansing, MI 48824
-----------------------------------------------------------------------------------------------------------------
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