Annotated standard output, program lmfg
Table of Contents
The output documented here is mostly taken from the lmgf tutorial. Some portions are adapted from other calculations, as will be indicated.
The standard output is organised by blocks. The sections below annotate each block approximately in the order they are made. Some parts are similar to the lmf output; in places where they are similar a cursory treatment is given here; the reader is referred to that page.
Note: This document is annotated for an output vebosity of 35 (medium verbosity) Raising the verbosity causes lmgf to print additional information. Verbosity 31 is a little terse; verbosity 41 is a little verbose.
Preprocessor’s transformation of the input file
The input file is run through the preprocessor, which modifies the ctrl file before it it is parsed for tags. Normally it does this silently. To see the effects of the preprocessor use lmgf --showp ...
Append --showp to the lmgf command in the lmgf-tutorial
$ lmgf ctrl.copt -vnit=30 --pr31,20 --iactiv -vef=-.1293 --showp
The box below compares side by side the original ctrl.pbte and its transformation by the preprocessor (the original file was edited slightly)
% const nit=1 les=1
% const met=1
% const nsp=2 so=0
% const lxcf=2 lxcf1=0 lxcf2=0 # for PBE use: lxcf=0 lxcf1=101 lxcf2=130
% const nkabc=8
% const ccor=T sx=0 gamma=sx scr=4 # ASA-specific
% const gfmode=1 nz=16 ef=0 c3=t # lmgf-specific variables
VERS LM:7 ASA:7 # FP:7 | VERS LM:7 ASA:7
IO SHOW=f HELP=f IACTIV=f VERBOS=35,35 OUTPUT=* | IO SHOW=f HELP=f IACTIV=f VERBOS=35,35 OUTPUT=*
EXPRESS | EXPRESS
file= site | file= site
# file= essite |
|
# Self-consistency |
nit= {nit} | nit= 30
mix= B2,b=.3,k=7 | mix= B2,b=.3,k=7
conv= 1e-5 | conv= 1e-5
convc= 3e-5 | convc= 3e-5
|
# Brillouin zone |
nkabc= {nkabc} | nkabc= 8
metal= {met} | metal= 1
|
# Potential |
nspin= {nsp} | nspin= 2
so= {so} | so= 0
xcfun= {lxcf},{lxcf1},{lxcf2} | xcfun= 2,0,0
|
#SYMGRP i*r3d r2(0,1,1) |
OPTIONS | OPTIONS
ASA[ CCOR={ccor} ADNF=F GAMMA={gamma}] | ASA[ CCOR=1 ADNF=F GAMMA=0]
SCR={scr} SX={sx} | SCR=4 SX=0
|
GF MODE={gfmode} GFOPTS={?~c3~p3;~p2;} | GF MODE=1 GFOPTS=p3;
BZ EMESH={nz},10,-1,{ef},.5,.3 | BZ EMESH=16,10,-1,-.1293,.5,.3
SPEC | SPEC
SCLWSR=11 WSRMAX=3.3 OMAX1=0.16,0.18,0.2 | SCLWSR=11 WSRMAX=3.3 OMAX1=0.16,0.18,0.2
ATOM=Pt Z= 78 R= 2.613200 LMX=3 IDXDN=0 0 0 2 | ATOM=Pt Z= 78 R= 2.613200 LMX=3 IDXDN=0 0 0 2
ATOM=Co Z= 27 R= 2.468493 LMX=2 MMOM=0 0 2.2 | ATOM=Co Z= 27 R= 2.468493 LMX=2 MMOM=0 0 2.2
START CNTROL={nit==0} BEGMOM={nit==0} | START CNTROL=0 BEGMOM=0