ABINIT Discussion Forums

Dear all.
i want to calculate my input file, but my output of atoms coordinate have not change, just same like input coordinate, please anyone can tell me, any mistake with my input keyword?.

Thanks in advance

This MyTest.in file.

# =======================================
# Input for Calculation of PAW
# of Ca(BH4)2.2NH3
# =======================================

#Cell and atoms definition
acell 6.4160 8.3900 12.7020 angstrom

ecut 30

angdeg 90 90 90

ntypat 4

znucl 20 5 7 1 # Ca B N H

natom 76

typat 1 2 3 4 4 4 4 4 4 4 1 2 3 4 4 4 4 4 4 4
2 3 4 4 4 4 4 4 4 2 3 4 4 4 4 4 4 4 1 2
3 4 4 4 4 4 4 4 1 2 3 4 4 4 4 4 4 4 2 3
4 4 4 4 4 4 4 2 3 4 4 4 4 4 4 4

xangst
3.2080000000E+00 6.2607019000E+00 3.1755000000E+00
4.8639054400E+00 4.2853603000E+00 1.8711316200E+00
4.8933548800E+00 6.1655593000E+00 5.0133523800E+00
5.1455678400E+00 5.4799285000E+00 1.9737637800E+00
3.9697716800E+00 4.1420591000E+00 1.0502013600E+00
4.5001182400E+00 3.8417810000E+00 2.9591849400E+00
5.8705116800E+00 3.7107292000E+00 1.4691133200E+00
4.7183264000E+00 5.4923457000E+00 5.7790289400E+00
5.8311174400E+00 5.9316461000E+00 4.6427080200E+00
5.0064048000E+00 7.0782235000E+00 5.4807859800E+00
1.6828684959E-15 6.3242981000E+00 9.5265000000E+00
4.7600945600E+00 8.2996397000E+00 8.2221316200E+00
4.7306451200E+00 6.4194407000E+00 1.1364352380E+01
4.4784321600E+00 7.1050715000E+00 8.3247637800E+00
5.6542283200E+00 5.2940900000E-02 7.4012013600E+00
5.1238817600E+00 3.5321900000E-01 9.3101849400E+00
3.7534883200E+00 4.8427080000E-01 7.8201133200E+00
4.9056736000E+00 7.0926543000E+00 1.2130028940E+01
3.7928825600E+00 6.6533539000E+00 1.0993708020E+01
4.6175952000E+00 5.5067765000E+00 1.1831785980E+01
1.5520945600E+00 4.2853603000E+00 4.4798683800E+00
1.5226451200E+00 6.1655593000E+00 1.3376476200E+00
1.2704321600E+00 5.4799285000E+00 4.3772362200E+00
2.4462283200E+00 4.1420591000E+00 5.3007986400E+00
1.9158817600E+00 3.8417810000E+00 3.3918150600E+00
5.4548832000E-01 3.7107292000E+00 4.8818866800E+00
1.6976736000E+00 5.4923457000E+00 5.7197106000E-01
5.8488256000E-01 5.9316461000E+00 1.7082919800E+00
1.4095952000E+00 7.0782235000E+00 8.7021402000E-01
1.6559054400E+00 8.2996397000E+00 1.0830868380E+01
1.6853548800E+00 6.4194407000E+00 7.6886476200E+00
1.9375678400E+00 7.1050715000E+00 1.0728236220E+01
7.6177168000E-01 5.2940900000E-02 1.1651798640E+01
1.2921182400E+00 3.5321900000E-01 9.7428150600E+00
2.6625116800E+00 4.8427080000E-01 1.1232886680E+01
1.5103264000E+00 7.0926543000E+00 6.9229710600E+00
2.6231174400E+00 6.6533539000E+00 8.0592919800E+00
1.7984048000E+00 5.5067765000E+00 7.2212140200E+00
3.2080000000E+00 2.1292981000E+00 9.5265000000E+00
1.5520945600E+00 4.1046397000E+00 1.0830868380E+01
1.5226451200E+00 2.2244407000E+00 7.6886476200E+00
1.2704321600E+00 2.9100715000E+00 1.0728236220E+01
2.4462283200E+00 4.2479409000E+00 1.1651798640E+01
1.9158817600E+00 4.5482190000E+00 9.7428150600E+00
5.4548832000E-01 4.6792708000E+00 1.1232886680E+01
1.6976736000E+00 2.8976543000E+00 6.9229710600E+00
5.8488256000E-01 2.4583539000E+00 8.0592919800E+00
1.4095952000E+00 1.3117765000E+00 7.2212140200E+00
-3.9139863518E-16 2.0657019000E+00 3.1755000000E+00
1.6559054400E+00 9.0360300000E-02 4.4798683800E+00
1.6853548800E+00 1.9705593000E+00 1.3376476200E+00
1.9375678400E+00 1.2849285000E+00 4.3772362200E+00
7.6177168000E-01 8.3370591000E+00 5.3007986400E+00
1.2921182400E+00 8.0367810000E+00 3.3918150600E+00
2.6625116800E+00 7.9057292000E+00 4.8818866800E+00
1.5103264000E+00 1.2973457000E+00 5.7197106000E-01
2.6231174400E+00 1.7366461000E+00 1.7082919800E+00
1.7984048000E+00 2.8832235000E+00 8.7021402000E-01
4.8639054400E+00 4.1046397000E+00 8.2221316200E+00
4.8933548800E+00 2.2244407000E+00 1.1364352380E+01
5.1455678400E+00 2.9100715000E+00 8.3247637800E+00
3.9697716800E+00 4.2479409000E+00 7.4012013600E+00
4.5001182400E+00 4.5482190000E+00 9.3101849400E+00
5.8705116800E+00 4.6792708000E+00 7.8201133200E+00
4.7183264000E+00 2.8976543000E+00 1.2130028940E+01
5.8311174400E+00 2.4583539000E+00 1.0993708020E+01
5.0064048000E+00 1.3117765000E+00 1.1831785980E+01
4.7600945600E+00 9.0360300000E-02 1.8711316200E+00
4.7306451200E+00 1.9705593000E+00 5.0133523800E+00
4.4784321600E+00 1.2849285000E+00 1.9737637800E+00
5.6542283200E+00 8.3370591000E+00 1.0502013600E+00
5.1238817600E+00 8.0367810000E+00 2.9591849400E+00
3.7534883200E+00 7.9057292000E+00 1.4691133200E+00
4.9056736000E+00 1.2973457000E+00 5.7790289400E+00
3.7928825600E+00 1.7366461000E+00 4.6427080200E+00
4.6175952000E+00 2.8832235000E+00 5.4807859800E+00
nband 320

#Grid definitions
pawecutdg 30
ecutsm 0.05
tsmear 0.01
tolsym 0.01

#SCF cycle parameters
iscf 17
ixc 11

#Relaxation
ionmov 3
optcell 2
dilatmx 1
tolmxf 1.70d-5
natfixx 4
natfixz 4
iatfixx 1 11 39 49
iatfixz 1 11 39 49
strtarget 3*1.7d-6 3*0.0

#K-points and sym
nsym 0
occopt 1
ngkpt 3 3 3
supercell 2 1 1

optforces 2 optstress 1
prtwf 0 prtden 1 prteig 0

diemix 1
diemac 4.0
ntime 0

# Ground-state run
chksymbreak 0
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
toldff 1.0d-6
nstep 150
nbdbuf 4
nband 320

Hi,
i noticed you have ntime = 0. ntime is the number of steps (i.e. iterations) of structural optimization or molecular dynamics you are performing, not to be mistaken with "nstep", which is the number of SCF or non-SCF steps for each struct. opt. or MD iteration.
So it seems you are doing zero structural optimization iterations, which woud explain why your coordinates don't change, i guess....

I didn't check all the other variables in your input, and i have no experience with optcell, but i think the meaning of ntime is the same in any kind of calculation with ionomov different from zero.

best
Elena Molteni
Department of Physics
University of Milan
via Celoria, 16
I-20133, Milan, Italy
and European Theoretical Spectroscopy Facility (ETSF)
http://www.etsf.eu

Hi Elena,
Thanks for your suggestion, i will try to change "ntime" variable, and please let me know if any more suggestion.

Arsyik

Hi all,
thanks for elena for the suggestion, now ionmov is working normal after i change "ntime", but how many "ntime" that we need to get convergence system, or if system has reach convergence and calculation will stop before get maximum value of "ntime"?

Thanks
Arsyik

Hi!

arsyik wrote:but how many "ntime" that we need to get convergence system

That depends on your system, pseudos and other input parameters (like convergence criteria).

arsyik wrote:or if system has reach convergence and calculation will stop before get maximum value of "ntime"?

Relaxation will stop either when:

1] your system has been relaxed with less relaxation steps then ntime

2] your system is still not relaxed, but the number of relaxation steps reached ntime

3] miscellaneous

Igor