We will take the example of NiS2 compound. We need the minimum information in the input CTRL file
CTRL
HEADER NiSe2 Pyrit (Acta Chem. Scand.
v. 23 p. 2325 1969)
VERS LMASA-47
STRUC ALAT=11.2683
PLAT=1 0 0
0 1 0
0 0 1
CLASS ATOM=NI Z=28
ATOM=Se Z=34
SITE ATOM=NI POS= .0 .0 .0
ATOM=Se POS= .383 .383 .383
SYMGRP NGEN=3 GENGRP=I R3D MX:(.5,.5,0)
The next step is to find the size of the atomic spheres.
First muffin-tin (MT) radii are found by lmhart.run and inserted
into the CTRL file.
/NiS2 > lmhart.run
The result of this run is shown below.
HEADER Ni4Se8, cubic primitive
VERS LMASA-47
IO VERBOS=30 OUTPUT=LM ERR=ERR
SYMGRP NGEN=3 GENGRP=I R3D MX:(.5,.5,0)
SPCGRP=Pa-3
STRUC ALAT=11.2683
PLAT=1 0 0
0 1 0
0 0 1
DIM NBAS=12 NCLASS=2 NL=3 LDIM=68
IDIM=40 NSYMOP=24
CLASS ATOM=Ni Z=28 R=2.41776510
ATOM=Se Z=34 R=2.28352037
SITE ATOM=Ni POS=0.000 0.000 0.000
ATOM=Ni POS=0.500 0.500 0.000
ATOM=Ni POS=0.500 0.000 0.500
ATOM=Ni POS=0.000 0.500 0.500
ATOM=Se POS=0.383 0.117 -.117
ATOM=Se POS=-.383 -.117 0.117
ATOM=Se POS=-.117 0.383 0.117
ATOM=Se POS=0.117 -.383 -.117
ATOM=Se POS=0.117 -.117 0.383
ATOM=Se POS=-.117 0.117 -.383
ATOM=Se POS=0.383 0.383 0.383
ATOM=Se POS=-.383 -.383 -.383This gives the files CBAK and POT
Edit CTRL file and add OUT to the output file
IO VERBOS=30 OUTPUT=OUT ERR=ERR
An error message is created in the ERR file:
Info : BLOWUP: impossible to reach VOL, increase OMMAX.
The overlap between the WS-spheres is checked by the lmovl.run program.
/NiS2 > lmovl.run
The result written to standard OUT
looks like :
Info: impossible to reach VOL, increase OMMAX. CELL VOLUME= 1430.78771, SUM OF SPHERE VOLUMES= 992.45473 IB JB CL1 CL2 DIST SUMRS 1/d 1/s1 1/s2 ========================================== 1 5 Ni Se .42 .48 16 27 28 ------------------------------------------ 5 1 Se Ni .42 .48 16 28 27 5 6 Se Se .41 .47 16 28 28 ------------------------------------------
The first line tells that space filling could not be reached with the default maximum overlaps (two atomic spheres are allowed to overlap no more than 16% in the sence of 1/d below, max. overlap between an atomic and an interstitial sphere is 18%, and max. overlap between two interstitial spheres is 20%).
The next two lines show the cell volume and the volume inside the expanded spheres.
Since in the present case space filling could not be reached, interstitial spheres have to be inserted.
Interstitial spheres are found by the lmes.run program.
/NiS2 > lmes.run
The resulting CTRL file is shown below.
HEADER Ni4Se8, cubic primitive
VERS LMASA-47
IO VERBOS=30 OUTPUT=OVL ERR=ERR
SYMGRP NGEN=3 GENGRP=I R3D MX:(.5,.5,0)
SPCGRP=Pa-3
STRUC ALAT=11.2683
PLAT=1 0 0
0 1 0
0 0 1
DIM NBAS=36 NCLASS=3 NL=3 LDIM=68
IDIM=40 NSYMOP=24
CLASS ATOM=Ni Z=28 R=2.41776510
ATOM=Se Z=34 R=2.28352037
ATOM=E Z= 0 R=1.53150056
SITE ATOM=Ni POS=0.00000 0.00000 0.00000
ATOM=Ni POS=0.50000 0.50000 0.00000
ATOM=Ni POS=0.50000 0.00000 0.50000
ATOM=Ni POS=0.00000 0.50000 0.50000
ATOM=Se POS=0.38300 0.11700 -.11700
ATOM=Se POS=-.38300 -.11700 0.11700
ATOM=Se POS=-.11700 0.38300 0.11700
ATOM=Se POS=0.11700 -.38300 -.11700
ATOM=Se POS=0.11700 -.11700 0.38300
ATOM=Se POS=-.11700 0.11700 -.38300
ATOM=Se POS=0.38300 0.38300 0.38300
ATOM=Se POS=-.38300 -.38300 -.38300
ATOM=E POS=0.28510 -.18060 0.09608
ATOM=E POS=-.28510 0.18060 -.09608
ATOM=E POS=0.09608 0.28510 -.18060
ATOM=E POS=-.09608 -.28510 0.18060
ATOM=E POS=0.18060 -.09608 -.28510
ATOM=E POS=-.18060 0.09608 0.28510
ATOM=E POS=0.31939 0.09608 0.21489
ATOM=E POS=0.21489 0.31939 0.09608
ATOM=E POS=-.31939 -.09608 -.21489
ATOM=E POS=-.21489 -.31939 -.09608
ATOM=E POS=0.09608 0.21489 0.31939
ATOM=E POS=-.09608 -.21489 -.31939
ATOM=E POS=0.40391 -.21489 -.18060
ATOM=E POS=-.40391 0.21489 0.18060
ATOM=E POS=-.18060 0.40391 -.21489
ATOM=E POS=0.18060 -.40391 0.21489
ATOM=E POS=0.21489 0.18060 -.40391
ATOM=E POS=-.21489 -.18060 0.40391
ATOM=E POS=0.40391 -.28510 0.31939
ATOM=E POS=0.31939 0.40391 -.28510
ATOM=E POS=-.40391 0.28510 -.31939
ATOM=E POS=-.31939 -.40391 0.28510
ATOM=E POS=-.28510 0.31939 0.40391
ATOM=E POS=0.28510 -.31939 -.40391
The program found 24 interstitial spheres, all equivalent, with a sphere radius between 0.9 and 4.0 a.u. These limits are default and can be changed. Notice that a new category DIM has been inserted, which contain information about some dimensions.
Check the overlap again with lmovl.run.
/NiS2 > lmovl.run
Standard OUT now looks like:
IB JB CL1 CL2 DIST SUMRS 1/d 1/s1 1/s2 ========================================= 1 5 NI Se .42 .47 13 22 23 1 20 NI E1 .35 .40 13 18 29 ----------------------------------------- 5 1 Se NI .42 .47 13 23 22 5 6 Se Se .41 .46 13 23 23 5 14 Se E1 .34 .38 13 19 28 5 15 Se E1 .38 .38 1 1 2 5 17 Se E1 .34 .38 13 19 28 5 22 Se E1 .34 .38 13 19 28 5 23 Se E1 .34 .38 13 19 28 5 29 Se E1 .38 .38 1 1 2 5 31 Se E1 .34 .38 13 19 28 5 34 Se E1 .34 .38 13 19 28 5 35 Se E1 .38 .38 1 1 2 5 36 Se E1 .34 .38 13 19 28 ----------------------------------------- 13 2 E1 NI .35 .40 13 29 18 13 6 E1 Se .34 .38 13 28 19 13 7 E1 Se .38 .38 1 2 1 13 8 E1 Se .34 .38 13 28 19 13 12 E1 Se .34 .38 13 28 19 13 15 E1 E1 .27 .31 12 21 21 13 25 E1 E1 .30 .31 1 2 2 -----------------------------------------
The program found space filling with a maximum overlap of 13% which is fine and one can proceed.
Complete the CTRL file with the lmctl.run program, but first
change the token VERBOS= to 50 in category IO to ensure that all
default values are inserted.
/NiS2 > lmctl.run
HEADER Ni4Se8, cubic primitive
VERS LMASA-47
IO VERBOS=50 HELP=F WKP=F IACTIV=F
ERRTOL=2 OUTPUT=CTL ERR=ERR
SYMGRP NGEN=3 GENGRP=I R3D MX:(.5,.5,0)
SPCGRP=Pa-3 USESYM=F
STRUC ALAT=11.2683
PLAT=1 0 0
0 1 0
0 0 1 FIXLAT=T
DIM NBAS=36 NCLASS=3 NL=3 LDIM=92
IDIM=232 NSYMOP=24 NKP=11
OPTIONS NSPIN=1 REL=T CCOR=T NONLOC=F
NRXC=1 NRMIX=2 CORDRD=F
NITATOM=30 CHARGE=F FATBAND=F AFM=F
FS=F CARTESIAN=T WRIBAS=F Q=----
CLASS ATOM=Ni Z=28 R=2.72719158 LMX=2
CONF=4 4 3 4 IDXDN=1 1 1 IDMOD=0 0 0
ATOM=Se Z=34 R=2.57576616 LMX=2
CONF=4 4 4 4 IDXDN=1 1 2 IDMOD=0 0 0
ATOM=E Z= 0 R=1.72750257 LMX=2
CONF=1 2 3 4 IDXDN=1 2 2 IDMOD=0 0 0
SITE ATOM=Ni POS=0.00000 0.00000 0.0000
ATOM=Ni POS=0.50000 0.50000 0.0000
ATOM=Ni POS=0.50000 0.00000 0.5000
ATOM=Ni POS=0.00000 0.50000 0.5000
ATOM=Se POS=0.38300 0.11700 -.1170
ATOM=Se POS=-.38300 -.11700 0.1170
ATOM=Se POS=-.11700 0.38300 0.1170
ATOM=Se POS=0.11700 -.38300 -.1170
ATOM=Se POS=0.11700 -.11700 0.3830
ATOM=Se POS=-.11700 0.11700 -.3830
ATOM=Se POS=0.38300 0.38300 0.3830
ATOM=Se POS=-.38300 -.38300 -.3830
ATOM=E POS=0.28510 -.18060 0.0960
ATOM=E POS=-.28510 0.18060 -.0960
ATOM=E POS=0.09608 0.28510 -.1806
ATOM=E POS=-.09608 -.28510 0.1806
ATOM=E POS=0.18060 -.09608 -.2851
ATOM=E POS=-.18060 0.09608 0.2851
ATOM=E POS=0.31939 0.09608 0.2148
ATOM=E POS=0.21489 0.31939 0.0960
ATOM=E POS=-.31939 -.09608 -.2148
ATOM=E POS=-.21489 -.31939 -.0960
ATOM=E POS=0.09608 0.21489 0.3193
ATOM=E POS=-.09608 -.21489 -.3193
ATOM=E POS=0.40391 -.21489 -.1806
ATOM=E POS=-.40391 0.21489 0.1806
ATOM=E POS=-.18060 0.40391 -.2148
ATOM=E POS=0.18060 -.40391 0.2148
ATOM=E POS=0.21489 0.18060 -.4039
ATOM=E POS=-.21489 -.18060 0.4039
ATOM=E POS=0.40391 -.28510 0.3193
ATOM=E POS=0.31939 0.40391 -.2851
ATOM=E POS=-.40391 0.28510 -.3193
ATOM=E POS=-.31939 -.40391 0.2851
ATOM=E POS=-.28510 0.31939 0.4039
ATOM=E POS=0.28510 -.31939 -.4039
SCALE SCLWSR=T OMMAX1=.16 .18 .20
OMMAX2=.40 .45 .50
STR KAPPA2=0 RMAXS=3.2 NDIMIN=350
NOCALC=F IALPHA=0
DOWATS=F DELTR=.1 LMAXW=8
ATOM=Ni SIGMA=.7 .7 .7
ATOM=Se SIGMA=.7 .7 .7
ATOM=E SIGMA=.7 .7 .7
START NIT=30 BROY=T WC=-1 NMIX=1 BETA=.5
FREE=F CNVG=.00001 CNVGET=.00001
BEGMOM=T CNTROL=T
EFERMI=-.25 VMTZ=-.75
ATOM=Ni P=4.67 4.41 3.86
Q=0.6 0.0 0.0
0.8 0.0 0.0
8.6 0.0 0.0
enu =-.543 -.398 -.304
c =-.419 0.544 -.281
sqrdel=0.464 0.580 0.188
p =0.054 0.027 2.398
gamma =0.546 0.240 -.009
ATOM=Se P=4.95 4.84 4.17
Q=2.0 0.0 0.0
3.7 0.0 0.0
0.3 0.0 0.0
enu =-1.005 -0.388 -0.513
c =-1.304 -0.360 1.311
sqrdel= 0.344 0.387 0.596
p = 0.372 0.170 0.024
gamma = 0.442 0.145 0.150
ATOM=E P=1.5 2.5 3.5
Q=0 0 0
0 0 0
0 0 0
enu =-1.758 -0.642 1.316
c = 0.990 3.503 6.985
sqrdel= 0.590 0.485 0.400
p = 0.006 0.003 0.001
gamma = 0.358 0.065 0.022
CHARGE LMTODAT=T ELF=F ADDCOR=F
SPINDENS=F
CHARWIN=F EMIN=-2 EMAX=2
PLOT ORIGIN=0 0 0
R1=1 0 0 NDELR1=0
R2=0 1 0 NDELR2=0
R3=0 0 1 NDELR3=0
FORMAT=1
BZ NKABC=4 4 4 TETRA=T METAL=T
TOL=.000001
N=0 W=.005 RANGE=5 NPTS=1001
EWALD NKDMX=250 AS=2 TOL=.000001
RHOFIT FIT=F KAPPA2=0 RMAXS=3.5
ATOM=Ni LMXRHO=2 SIGMA=.7 .7 .7
ATOM=Se LMXRHO=2 SIGMA=.7 .7 .7
ATOM=E LMXRHO=2 SIGMA=.7 .7 .7
SCELL PLAT=1 0 0
0 1 0
0 0 1 EQUIV=T
HARTREE BEGATOM=T LT1=2 LT2=2 LT3=2
DOS NOPTS=801 EMIN=-2 EMAX=2
SYML NQ=30 Q1=0.0 0.0 0.0 LAB1=g
Q2=0.5 0.5 0.0 LAB2=M
NQ=20 Q1=0.5 0.5 0.0 LAB1=M
Q2=0.5 0.0 0.0 LAB2=X
NQ=20 Q1=0.5 0.0 0.0 LAB1=X
Q2=0.0 0.0 0.0 LAB2=g
NQ=35 Q1=0.0 0.0 0.0 LAB1=g
Q2=0.5 0.5 0.5 LAB2=R
FINDES RMINES=.9 RMAXES=4 NRXYZ=72 72 72
Notice that the Wigner-Sitz radii have been inserted because SCLWSR=T.
This is a complete CTRL file. The meaning of only a few of these tokens is necessary in order to run the program.
Calculation
Before calculating
the TB real space structure constants 
and 
for the combined correction term by the
lmstr.run program, the verbosity is lowered by changing
VERBOS= to 40 in category IO.
only depends on the structure
and the number of partial waves included, while 
also depends on
the WS-radii. If these are changed during the calculations, the
structure constants have to be recalculated.
/NiS2 > lm.run
########################################################################
ITER 12 OUT OF 30: MAG MOM= 0.00000000 ETOT= -50990.86561312
RMS DQ= 0.00000999 DETOT= -0.00000249
########################################################################
/NiS2 > ls
BAND CBAK CTRL E ERR NI OUT POT Se STR
My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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