1LATTE INPUT FILE
2================
3#This input file resumes the content of MDcontroller and TBparam/control.in
4#The parser will only read it if it is present inside the running folder.
5#In case this file is not present Latte will read the two files as original.
6#The order of the kewords is not important in this file.
7
8#General controls
9CONTROL{
10  XCONTROL= 1
11  BASISTYPE= NONORTHO
12  DEBUGON= 0
13  FERMIM= 6
14  CGORLIB= 1 CGTOL= 1.0e-6
15  KBT= 0.0
16  NORECS= 1
17  ENTROPYKIND= 1
18  PPOTON= 1 VDWON= 0
19  SPINON= 0 SPINTOL= 1.0e-4
20  ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4
21  COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
22  MAXSCF= 250
23  BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
24  FULLQCONV= 1 QITER= 0
25  QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
26  ORDERNMOL= 0
27  SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
28  MSPARSE= 3000
29  LCNON= 0 LCNITER= 4 CHTOL= 0.01
30  SKIN= 1.0
31  RELAX= 1 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
32  MDON= 0
33  PBCON= 1
34  RESTART= 0
35  CHARGE= 0
36  XBO= 1
37  XBODISON= 1
38  XBODISORDER= 5
39  NGPU= 2
40  KON= 0
41  COMPFORCE= 1
42  DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
43  PPFITON=  0
44  ALLFITON= 0
45  PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
46  PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
47  PARREP= 0
48  ER= 1.0
49}
50
51