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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

Display tags parsed in the input file


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