About the definition of concentration relationship

mana1974 · March 27, 2025, 7:05pm

Hi, doctor Axel van de Walle and everyone here:
I am confused about the definition of concentration relationship in crange.in file. It seemed that
the structure generated by the mmaps usually didn’t obey the restrictions stipulated in the crange.in file. I am looking for help here.
for example
lat.in
3.220000 0.000000 0.000000
-1.610000 2.788602 0.000000
0.000000 0.000000 5.200000
-1.000000 -1.000000 0.000000
-0.000000 1.000000 0.000000
0.000000 0.000000 -1.000000
-0.666667 -0.333333 -1.000000 Zn,Cop
-0.333333 0.333333 -0.500000 Zn,Com
-0.666667 -0.333333 -0.625000 O
-0.333333 0.333333 -0.125000 O
vasp.wrap
[INCAR]
PREC = high
ISPIN=2
NSW=500
ENCUT = 500
ISMEAR = -5
SIGMA = 0.1
IBRION = 2
ISIF = 3
KPPRA = 1000
USEPOT = PAWPBE
SUBATOM = s/Cop/Co+5/g
SUBATOM = s/Com/Co-5/g
DOSTATIC
MAGATOM=
crange.in
1.0Cop+1.0Com <= 0.05
after typing "mmaps -cr=crange.in &" and touch ready
a directory named 754 appeared where the str.out was listed below
3.220000 0.000000 0.000000
-1.610000 2.788602 0.000000
0.000000 0.000000 5.200000
-5.000000 -3.000000 0.000000
5.000000 2.000000 0.000000
0.000000 0.000000 1.000000
2.333333 0.666667 1.000000 Cop
-2.333333 -1.666667 0.500000 Zn
2.333333 0.666667 0.375000 O
-2.333333 -1.666667 0.875000 O
0.333333 -0.333333 1.000000 Zn
-4.333333 -2.666667 0.500000 Zn
0.333333 -0.333333 0.375000 O
-4.333333 -2.666667 0.875000 O
4.333333 1.666667 1.000000 Zn
-0.333333 -0.666667 0.500000 Zn
4.333333 1.666667 0.375000 O
-0.333333 -0.666667 0.875000 O
-1.666667 -1.333333 1.000000 Zn
3.666667 1.333333 0.500000 Zn
-1.666667 -1.333333 0.375000 O
3.666667 1.333333 0.875000 O
-3.666667 -2.333333 1.000000 Zn
1.666667 0.333333 0.500000 Zn
-3.666667 -2.333333 0.375000 O
1.666667 0.333333 0.875000 O
Observed from this str.out, it seemd that 1.0Cop+1.0Com =0.1(one Cop atom out of 10 possible sites). So, what’s the problem?
another question was like that
a garnet structured material with lat.in file

12.970000 0.000000 0.000000
0.000000 12.970000 0.000000
0.000000 0.000000 12.970000
-0.500000 -0.500000 0.500000
0.500000 -0.500000 -0.500000
0.500000 0.500000 0.500000
0.095900 -0.307800 0.573100 Li,Vac
0.404100 -0.192200 -0.073100 Li,Vac
-0.095900 -0.192200 0.573100 Li,Vac
0.595900 -0.307800 -0.073100 Li,Vac
0.404100 -0.307800 0.426900 Li,Vac
0.095900 -0.192200 0.073100 Li,Vac
0.095900 -0.692200 -0.073100 Li,Vac
0.404100 0.192200 0.573100 Li,Vac
0.073100 -0.404100 0.192200 Li,Vac
0.426900 -0.095900 0.307800 Li,Vac
0.073100 -0.595900 0.307800 Li,Vac
0.426900 0.095900 0.192200 Li,Vac
-0.073100 -0.095900 0.192200 Li,Vac
0.573100 -0.404100 0.307800 Li,Vac
0.426900 -0.404100 -0.192200 Li,Vac
0.073100 -0.095900 0.692200 Li,Vac
0.192200 0.073100 0.595900 Li,Vac
0.307800 -0.573100 -0.095900 Li,Vac
0.307800 0.073100 0.404100 Li,Vac
0.192200 -0.573100 0.095900 Li,Vac
-0.307800 -0.573100 0.404100 Li,Vac
0.807800 0.073100 0.095900 Li,Vac
0.307800 -0.073100 0.095900 Li,Vac
0.192200 -0.426900 0.404100 Li,Vac
-0.057800 -0.154100 0.176900 Li,Vac
0.557800 -0.345900 0.323100 Li,Vac
0.057800 -0.345900 0.176900 Li,Vac
0.442200 -0.154100 0.323100 Li,Vac
0.442200 -0.345900 -0.176900 Li,Vac
0.057800 -0.154100 0.676900 Li,Vac
0.057800 -0.654100 0.323100 Li,Vac
0.442200 0.154100 0.176900 Li,Vac
-0.154100 -0.176900 0.557800 Li,Vac
0.654100 -0.323100 -0.057800 Li,Vac
0.154100 -0.676900 -0.057800 Li,Vac
0.345900 0.176900 0.557800 Li,Vac
0.154100 -0.323100 0.557800 Li,Vac
0.345900 -0.176900 -0.057800 Li,Vac
0.345900 -0.323100 0.442200 Li,Vac
0.154100 -0.176900 0.057800 Li,Vac
0.323100 -0.057800 0.154100 Li,Vac
0.176900 -0.442200 0.345900 Li,Vac
0.323100 0.057800 0.345900 Li,Vac
0.176900 -0.557800 0.154100 Li,Vac
-0.323100 -0.557800 0.345900 Li,Vac
0.823100 0.057800 0.154100 Li,Vac
0.176900 0.057800 0.654100 Li,Vac
0.323100 -0.557800 -0.154100 Li,Vac
0.375000 0.000000 0.250000 Li
0.125000 -0.500000 0.250000 Li
0.125000 0.000000 0.750000 Li
0.375000 -0.500000 -0.250000 Li
0.250000 -0.625000 0.000000 Li
0.250000 0.125000 0.500000 Li
0.250000 -0.375000 0.500000 Li
0.250000 -0.125000 -0.000000 Li
0.500000 -0.250000 -0.125000 Li
0.000000 -0.250000 0.625000 Li
-0.000000 -0.250000 0.125000 Li
0.500000 -0.250000 0.375000 Li
0.125000 -0.000000 0.250000 La
0.375000 -0.500000 0.250000 La
-0.125000 -0.500000 0.250000 La
0.625000 -0.000000 0.250000 La
-0.250000 -0.375000 0.500000 La
0.750000 -0.125000 0.000000 La
0.250000 -0.125000 0.500000 La
0.250000 -0.375000 0.000000 La
-0.000000 -0.750000 0.125000 La
0.500000 0.250000 0.375000 La
0.000000 -0.250000 0.375000 La
0.500000 -0.250000 0.125000 La
0.500000 -0.500000 0.500000 Zr
0.500000 0.000000 0.500000 Zr
-0.000000 -0.500000 0.500000 Zr
0.500000 -0.500000 0.000000 Zr
0.250000 -0.250000 0.750000 Zr
0.250000 -0.750000 0.250000 Zr
0.750000 -0.250000 0.250000 Zr
0.250000 -0.250000 0.250000 Zr
0.468370 -0.446200 -0.349900 O
0.031630 -0.053800 0.849900 O
0.031630 -0.553800 0.150100 O
0.468370 0.053800 0.349900 O
0.031630 -0.446200 0.349900 O
0.468370 -0.053800 0.150100 O
-0.031630 -0.053800 0.349900 O
0.531630 -0.446200 0.150100 O
0.150100 -0.031630 0.053800 O
0.349900 -0.468370 0.446200 O
0.150100 0.031630 0.446200 O
0.349900 -0.531630 0.053800 O
0.349900 0.031630 0.553800 O
0.150100 -0.531630 -0.053800 O
-0.150100 -0.531630 0.446200 O
0.650100 0.031630 0.053800 O
0.053800 -0.849900 -0.031630 O
0.446200 0.349900 0.531630 O
-0.053800 -0.349900 0.531630 O
0.553800 -0.150100 -0.031630 O
0.053800 -0.150100 0.531630 O
0.446200 -0.349900 -0.031630 O
0.446200 -0.150100 0.468370 O
0.053800 -0.349900 0.031630 O
0.303800 -0.281630 0.599900 O
0.196200 -0.218370 -0.099900 O
0.196200 -0.718370 0.099900 O
0.303800 0.218370 0.400100 O
-0.196200 -0.218370 0.400100 O
0.696200 -0.281630 0.099900 O
0.196200 -0.281630 0.400100 O
0.303800 -0.218370 0.099900 O
0.218370 -0.099900 0.696200 O
0.281630 -0.400100 -0.196200 O
0.281630 -0.099900 0.303800 O
0.218370 -0.400100 0.196200 O
0.281630 0.099900 0.196200 O
0.218370 -0.599900 0.303800 O
-0.281630 -0.400100 0.303800 O
0.781630 -0.099900 0.196200 O
-0.099900 -0.696200 0.281630 O
0.599900 0.196200 0.218370 O
-0.099900 -0.303800 0.218370 O
0.599900 -0.196200 0.281630 O
0.099900 -0.196200 0.218370 O
0.400100 -0.303800 0.281630 O
0.599900 -0.303800 -0.218370 O
-0.099900 -0.196200 0.718370 O

Li concentration was supposed to be in the range 0.3-0.7.
After typing maps -c0=0.3 -c1=0.7 & and touch ready
no structures were generated after long period of time.
Any help will be appreciated greatly.

avdw · March 28, 2025, 11:39pm

The concentration in mmaps is defined per atom (including spectator atoms). So in your case, concentration is 1/20 which does satisfy the constraint. Note that, later on, the code may generate structure outside of the range, just to check that the system’s ground state is indeed in the right concentration range.
Your unit cell is very big! Sorry it’s hard to make an enumeration code very efficient under these circumstances. Just in case, try to find a smaller cell with

cellcvrt -s < lat.in

(Sometimes people report conventional cells rather than smaller primitive cells.)