ABINIT Discussion Forums

Greetings,

I am beginning to work with Abinit, after running for one moment it stops.
Would you please help me? Thank you.
Here are the parameters:

spgroup 1
brvltt 0
natrd 16

ndtset 11
acell: 20.447 10.222 10.222
acell+ 3*0.09

acell 20.447 10.222 10.222
znucl 49 30 16
typat 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3
chkprim 0
angdeg 90.0000 90.0000 90.0000
Xred
2.704650000 2.704650000 0.000000000
8.113950000 2.704650000 0.000000000
0.000000000 0.000000000 0.000000000
5.409300000 0.000000000 0.000000000
0.000000000 2.704650000 2.704650000
5.409300000 2.704650000 2.704650000
2.704650000 0.000000000 2.704650000
8.113950000 0.000000000 2.704650000
1.352325000 1.352325000 1.352325000
6.761625000 1.352325000 1.352325000
4.056975000 4.056975000 1.352325000
9.466275000 4.056975000 1.352325000
4.056975000 1.352325000 4.056975000
9.466275000 1.352325000 4.056975000
1.352325000 4.056975000 4.056975000
6.761625000 4.056975000 4.056975000

kptopt 1
iscf 5
ntypat 3
natom 16

nband 74 In2Zn6S8(In:4d10 5S2 5P1; Zn 3d10 4s2; S 3s2 3p4)=>(26+72+48)/2+10=74 nband

ixc 7 # I used the LDA FHI, the pspxc is 7.
ecut 20.0

ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
nstep 60



Thanks very much.

John
Here is the end of my log.film

== DATASET 1 ==================================================================

dtsetcopy : copying area algalch the actual size ( 3) of the index ( 1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 128) of the index ( 1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 3) of the index ( 1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 3) of the index ( 2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1)

getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
Unit cell volume ucvol= 2.1364924E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06137
- pspatm: opening atomic psp file C:\Program Files\abinit\49-In.LDA.fhi
indium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 0 local
49.00000 3.00000 11001 znucl, zion, pspdat
6 7 3 0 547 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
7.30500000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 44.00791240
--- l ekb(1:nproj) -->
1 0.373667
2 613.320914
3 -3.855768
pspatm: atomic psp has been read and splines computed

- pspatm: opening atomic psp file C:\Program Files\abinit\30-Zn.LDA.fhi
zinc, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 0 local
30.00000 12.00000 11001 znucl, zion, pspdat
6 7 3 0 527 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 53.82544930
--- l ekb(1:nproj) -->
1 2.222512
2 -11.189586
3 -1.177448
pspatm: atomic psp has been read and splines computed

- pspatm: opening atomic psp file C:\Program Files\abinit\16-S.LDA.fhi
sulphur, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
16.00000 6.00000 21003 znucl, zion, pspdat
6 7 3 2 501 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 1.78053973
--- l ekb(1:nproj) -->
0 4.892345
1 2.689014
3 -1.584197
pspatm: atomic psp has been read and splines computed

5.35768176E+04 ecore*ucvol(ha*bohr**3)
wfconv: 74 bands initialized randomly with npw= 3231, for ikpt= 1
wfconv: 74 bands initialized randomly with npw= 3239, for ikpt= 2
wfconv: 74 bands initialized randomly with npw= 3246, for ikpt= 3
wfconv: 74 bands initialized randomly with npw= 3246, for ikpt= 4
wfconv: 74 bands initialized randomly with npw= 3222, for ikpt= 5
wfconv: 74 bands initialized randomly with npw= 3226, for ikpt= 6
wfconv: 74 bands initialized randomly with npw= 3222, for ikpt= 7
wfconv: 74 bands initialized randomly with npw= 3230, for ikpt= 8
wfconv: 74 bands initialized randomly with npw= 3213, for ikpt= 9
wfconv: 74 bands initialized randomly with npw= 3234, for ikpt= 10
wfconv: 74 bands initialized randomly with npw= 3234, for ikpt= 11
wfconv: 74 bands initialized randomly with npw= 3230, for ikpt= 12
wfconv: 74 bands initialized randomly with npw= 3226, for ikpt= 13
wfconv: 74 bands initialized randomly with npw= 3231, for ikpt= 14
wfconv: 74 bands initialized randomly with npw= 3222, for ikpt= 15
wfconv: 74 bands initialized randomly with npw= 3226, for ikpt= 16
wfconv: 74 bands initialized randomly with npw= 3224, for ikpt= 17
wfconv: 74 bands initialized randomly with npw= 3228, for ikpt= 18
wfconv: 74 bands initialized randomly with npw= 3218, for ikpt= 19
wfconv: 74 bands initialized randomly with npw= 3220, for ikpt= 20
wfconv: 74 bands initialized randomly with npw= 3221, for ikpt= 21
wfconv: 74 bands initialized randomly with npw= 3225, for ikpt= 22
wfconv: 74 bands initialized randomly with npw= 3235, for ikpt= 23
wfconv: 74 bands initialized randomly with npw= 3222, for ikpt= 24
wfconv: 74 bands initialized randomly with npw= 3214, for ikpt= 25
wfconv: 74 bands initialized randomly with npw= 3227, for ikpt= 26
wfconv: 74 bands initialized randomly with npw= 3225, for ikpt= 27
wfconv: 74 bands initialized randomly with npw= 3218, for ikpt= 28
wfconv: 74 bands initialized randomly with npw= 3239, for ikpt= 29
wfconv: 74 bands initialized randomly with npw= 3234, for ikpt= 30
wfconv: 74 bands initialized randomly with npw= 3214, for ikpt= 31
wfconv: 74 bands initialized randomly with npw= 3221, for ikpt= 32
wfconv: 74 bands initialized randomly with npw= 3228, for ikpt= 33
wfconv: 74 bands initialized randomly with npw= 3226, for ikpt= 34
wfconv: 74 bands initialized randomly with npw= 3229, for ikpt= 35
wfconv: 74 bands initialized randomly with npw= 3246, for ikpt= 36
wfconv: 74 bands initialized randomly with npw= 3230, for ikpt= 37
wfconv: 74 bands initialized randomly with npw= 3213, for ikpt= 38
wfconv: 74 bands initialized randomly with npw= 3221, for ikpt= 39
wfconv: 74 bands initialized randomly with npw= 3225, for ikpt= 40
wfconv: 74 bands initialized randomly with npw= 3235, for ikpt= 41
wfconv: 74 bands initialized randomly with npw= 3236, for ikpt= 42
wfconv: 74 bands initialized randomly with npw= 3230, for ikpt= 43
wfconv: 74 bands initialized randomly with npw= 3232, for ikpt= 44
wfconv: 74 bands initialized randomly with npw= 3228, for ikpt= 45
wfconv: 74 bands initialized randomly with npw= 3221, for ikpt= 46
wfconv: 74 bands initialized randomly with npw= 3222, for ikpt= 47
wfconv: 74 bands initialized randomly with npw= 3221, for ikpt= 48

Your input is very confusing to me. You have turned off symmetry by using spgroup 1 but you have many other points where it appears that the code should be using symmetries (kptopt 1 and so forth). Are you using a supercell to study defects or something like that? Or is this just a normal structure? Also, your cut-off (20 Ha) is very low for FHI pseudopotentials, especially since you have oxygen. You might consider switching to PAW, which will be at least as accurate (probably more so) at much lower cut-offs than NC PS's like FHI needs.

Dear Prof. Josef W. Zwanziger

Thank you for your reply. I am using a supercell to study defects in this case.(I created this supercell from the ZnS of MS Modeling database )
Previously I can study the relationship of Volume to Etotal with LDA-HGH (14si.4.hgh) as following:
---------------------start------------------------------------------------------------------
# Crystalline cubic Si
ndtset 11
acell: 3*9.8112
acell+ 3*0.09
kptopt 1
iscf 5
rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 1
znucl 14
natom 2
typat 2*1
xred
0.0 0.0 0.0
0.25 0.25 0.25
nband 16
ixc 1
ecut 20.0
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
nstep 60
diemac 12.0
tolvrs 1.0d-20
----------------------------------------the end-------------------------
I got the relationship of Volume to Etotal (Volume:2.6306239E+02; Etotal:-7.93299797094926E+00)
and calculated the V0 and B0 by Birch-Murnaghan equation (Birch F, Phys. Rev. 71, p809 (1947))
V0 = 263.276940709097 a.u.^3
B0 = 95.497(GPa)

I am still working on it. Thank you for teaching me. It is very useful.

Best Regards,

John