The ABINIT Users Mailing List ( CLOSED )

[Aaron Deskins <aarondesk@yahoo.com>]

Fabio,

Thank you for the reply. Yes, I meet both those criteria. I've attached my input for ionmov 1 (as input1). I've also attached the output for ionmov 1 and 2 (output). My input file for ionmov 2 is the same as for ionmov 1, but the positions are from the output of ionmov 1 and now ionmov is 2. 
   Is this a bug with abinit? The forces should be the same for the same atom positions, whether it is time step 20 or 0 or ionmov 1 or 2, right? If you can help, I appreciate it. 

  Fabio Finocchi <finocchi@gps.jussieu.fr> wrote:

> Hi Aaron,
> did you check if in your second run:
> 1. the atomic positions are given with enough digits
> 2. the same atoms than in run #1 are fixed.
> Bye,
> Fabio
>
> Aaron Deskins a écrit :
>
> > Hello Ab-initers,
> > I'm having a little convergence issue. I've been
> > running a simulation using ionmov 1 (damped molecular
> > dynamics). I've been using this because I've been
> > freezing some molecules (it's a surface calculation).
> > After a while, the maxfor goes below my tolerance
> > level, which is good. Just for fun, I took the
> > positions from the output of the above and re-ran
> > them, but using ionmov 2. The maxfor should hopefully
> > match with those calculated using ionmov 1, and thus
> > the program should stop due to convergence.
> > Unfortunately this doesn't happen. Is there a way
> > around this?
> >!
> ;
> > thanks,
> >
>
>
>
> --
>
> Fabio Finocchi
> ----------------------------------------------------------
> Groupe de Physique des Solides (UMR CNRS 7588)
> Tour 23, 2 place Jussieu, 75251 Paris cedex 05 (France)
> tel: +33 1 44275116 fax: +33 1 43542878

Aaron
www.geocities.com/aarondesk

---

Do you Yahoo!?
U2 on LAUNCH - Exclusive medley & videos from Greatest Hits CDThis is for ionmov 1
 TIME STEP NUMBER  27  ------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -654.16991886727    -6.542E+02 1.138E-06 9.850E+03 3.232E-03 
3.176E-03
 ETOT  2  -654.23085877529    -6.094E-02 2.343E-08 5.813E+03 8.296E-04 
2.569E-03
 ETOT  3  -654.31698476180    -8.613E-02 3.930E-06 8.682E+01 2.240E-03 
4.706E-04
 ETOT  4  -654.31768970299    -7.049E-04 6.083E-07 4.212E+01 7.166E-05 
3.989E-04
 ETOT  5  -654.31833822757    -6.485E-04 1.434E-07 1.132E+00 2.701E-04 
1.302E-04
 ETOT  6  -654.31833000539     8.222E-06 5.415E-08 1.674E+00 7.084E-05 
8.368E-05
 ETOT  7  -654.31833236645    -2.361E-06 2.083E-08 1.543E+00 4.296E-05 
5.348E-05
 ETOT  8  -654.31834745411    -1.509E-05 4.472E-08 5.896E-01 3.407E-05 
2.671E-05

 At SCF step    8, forces are converged :
  for the second time, max diff in force=  3.407E-05 < toldff=  5.000E-05

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  2.51030563E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.18611309E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.02670860E-07  sigma(2 1)=  0.00000000E+00
 
 Cartesian coordinates (bohr)
  2.72562398527358E-26 -5.99994176449509E-11 -1.00262053921244E-01
  2.72870483125415E-26  5.31827926564000E+00 -1.00262053921244E-01
  2.72962007201239E-26  1.06365585313400E+01 -1.00262053921244E-01
  2.72998105587723E-26  1.59548377970400E+01 -1.00262053921244E-01
  2.72613899517214E-26  2.12731170627400E+01 -1.00262053921244E-01
  2.65913963285000E+00  2.65913963279000E+00  3.60439059428413E+00
  2.65913963285000E+00  7.97741889849000E+00  3.60439059428413E+00
  2.65913963285000E+00  1.32956981641900E+01  3.60439059428413E+00
  2.65913963285000E+00  1.86139774298900E+01  3.60439059428413E+00
  2.65913963285000E+00  2.39322566955900E+01  3.60439059428413E+00
  2.72782257980513E-26 -5.99994176449509E-11  7.40122323197922E+00
  2.72825452018285E-26  5.31827926564000E+00  7.40122323197922E+00
  2.72877941830392E-26  1.06365585313400E+01  7.40122323197922E+00
  2.72816799372636E-26  1.59548377970400E+01  7.40122323197922E+00
  2.72718361256522E-26  2.12731170627400E+01  7.40122323197922E+00
  2.65913963285000E+00  2.65913963279000E+00  1.11969647308763E+01
  2.65913963285000E+00  7.97741889849000E+00  1.11969647308763E+01
  2.65913963285000E+00  1.32956981641900E+01  1.11969647308763E+01
  2.65913963285000E+00  1.86139774298900E+01  1.11969647308763E+01
  2.65913963285000E+00  2.39322566955900E+01  1.11969647308763E+01
  2.72589845731099E-26 -5.99994176449509E-11  1.48999653157640E+01
  2.73210525149252E-26  5.31827926564000E+00  1.48999653157640E+01
  2.72607677937617E-26  1.06365585313400E+01  1.48999653157640E+01
  2.72704368890130E-26  1.59548377970400E+01  1.48999653157640E+01
  2.72614078546830E-26  2.12731170627400E+01  1.48999653157640E+01
 Velocities (bohr/(atomic time unit))
 -1.35521990915829E-32  9.80802103293370E-31 -1.36026069542005E-06
  1.54096735462708E-32  2.86469873751782E-20 -1.36026069542005E-06
  1.85266391952171E-32  8.37725839458644E-20 -1.36026069542005E-06
 -1.13246094656570E-32 -1.33465245441243E-19 -1.36026069542005E-06
etc. 

This is for ionmov2
 BROYDEN STEP NUMBER   0  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -645.53463007710    -6.455E+02 1.479E-01 3.060E+04 4.583E-01 
4.583E-01
 ETOT  2  -648.79649765387    -3.262E+00 7.372E-03 4.486E+04 8.360E-02 
3.747E-01
 ETOT  3  -651.21156340368    -2.415E+00 5.552E-03 4.092E+04 1.200E-01 
2.552E-01
 ETOT  4  -653.81368204759    -2.602E+00 2.848E-03 1.388E+04 1.631E-01 
9.215E-02
 ETOT  5  -654.25816533584    -4.445E-01 1.045E-03 2.917E+03 6.079E-02 
3.136E-02
 ETOT  6  -654.30025084792    -4.209E-02 4.064E-04 1.396E+03 1.716E-02 
1.420E-02
 ETOT  7  -654.26838164572     3.187E-02 1.072E-03 3.214E+02 3.751E-02 
2.359E-02
 ETOT  8  -654.26128482550     7.097E-03 5.865E-04 3.109E+02 4.740E-03 
2.819E-02
 ETOT  9  -654.25867591946     2.609E-03 7.883E-04 2.395E+02 6.966E-03 
3.501E-02
 ETOT 10  -654.27343303586    -1.476E-02 9.649E-04 1.413E+02 3.251E-03 
3.176E-02
 ETOT 11  -654.30197428218    -2.854E-02 2.866E-03 5.618E+01 1.002E-02 
2.174E-02
 ETOT 12  -654.30737771776    -5.403E-03 1.130E-03 4.486E+01 3.892E-03 
1.790E-02
 ETOT 13  -654.31689237946    -9.515E-03 2.496E-03 1.794E+01 1.132E-02 
6.681E-03
 ETOT 14  -654.31730627652    -4.139E-04 2.916E-03 1.390E+01 9.046E-04 
5.777E-03
 ETOT 15  -654.31802916075    -7.229E-04 2.396E-03 2.693E+01 6.013E-03 
3.580E-04
 ETOT 16  -654.31804044862    -1.129E-05 4.912E-03 2.405E+01 4.781E-04 
8.361E-04
 ETOT 17  -654.31809960530    -5.916E-05 1.394E-04 1.288E+01 1.173E-03 
1.992E-03
 ETOT 18  -654.31816698554    -6.738E-05 2.973E-04 6.164E+00 1.895E-04 
2.173E-03
 ETOT 19  -654.31823664253    -6.966E-05 1.460E-04 1.792E+00 1.044E-04 
2.068E-03
 ETOT 20  -654.31828029004    -4.365E-05 3.543E-04 5.432E-01 2.991E-04 
1.769E-03
 ETOT 21  -654.31831517956    -3.489E-05 4.952E-04 2.759E-01 4.524E-04 
1.317E-03
 ETOT 22  -654.31833204144    -1.686E-05 1.507E-03 3.690E-01 3.535E-04 
9.643E-04
 ETOT 23  -654.31834553264    -1.349E-05 3.604E-04 5.332E-01 4.614E-04 
5.056E-04
 ETOT 24  -654.31835038311    -4.850E-06 1.893E-04 5.632E-01 3.089E-04 
1.996E-04
 ETOT 25  -654.31835137388    -9.908E-07 6.586E-05 5.002E-01 3.679E-04 
2.667E-04
 ETOT 26  -654.31834950733     1.867E-06 1.174E-04 3.690E-01 2.287E-04 
4.954E-04
 ETOT 27  -654.31834697413     2.533E-06 3.768E-05 2.047E-01 1.639E-04 
6.593E-04
 ETOT 28  -654.31834691509     5.904E-08 6.604E-05 9.766E-02 2.342E-05 
6.827E-04
 ETOT 29  -654.31834893270    -2.018E-06 1.967E-05 3.651E-02 6.068E-05 
6.238E-04
 ETOT 30  -654.31835161108    -2.678E-06 3.365E-05 1.860E-02 1.133E-04 
5.105E-04
 ETOT 31  -654.31835406604    -2.455E-06 9.306E-06 1.612E-02 1.321E-04 
3.785E-04
 ETOT 32  -654.31835553435    -1.468E-06 1.548E-05 1.709E-02 1.089E-04 
2.695E-04
 ETOT 33  -654.31835644779    -9.134E-07 7.777E-06 1.770E-02 1.077E-04 
1.618E-04
 ETOT 34  -654.31835678559    -3.378E-07 1.960E-05 1.672E-02 8.202E-05 
7.976E-05
 ETOT 35  -654.31835681651    -3.092E-08 1.720E-05 1.429E-02 7.468E-05 
1.034E-04
 ETOT 36  -654.31835668176     1.348E-07 4.036E-05 1.101E-02 5.131E-05 
1.530E-04
 ETOT 37  -654.31835652233     1.594E-07 2.967E-05 7.195E-03 3.501E-05 
1.863E-04
 ETOT 38  -654.31835647877     4.356E-08 6.128E-05 4.103E-03 9.240E-06 
1.945E-04

 At SCF step   38, forces are converged :
  for the second time, max diff in force=  9.240E-06 < toldff=  5.000E-05

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  2.49541987E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.16772348E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -2.18944189E-06  sigma(2 1)=  0.00000000E+00
 
 Cartesian coordinates (bohr)
  2.72562398527358E-26 -5.99994176449509E-11 -1.00262053921244E-01
  2.72870483125415E-26  5.31827926564000E+00 -1.00262053921244E-01
  2.72962007201239E-26  1.06365585313400E+01 -1.00262053921244E-01
  2.72998105587723E-26  1.59548377970400E+01 -1.00262053921244E-01
  2.72613899517214E-26  2.12731170627400E+01 -1.00262053921244E-01
  2.65913963285000E+00  2.65913963279000E+00  3.60439059428413E+00
  2.65913963285000E+00  7.97741889849000E+00  3.60439059428413E+00
  2.65913963285000E+00  1.32956981641900E+01  3.60439059428413E+00
  2.65913963285000E+00  1.86139774298900E+01  3.60439059428413E+00
  2.65913963285000E+00  2.39322566955900E+01  3.60439059428413E+00
  2.72782257980513E-26 -5.99994176449509E-11  7.40122323197922E+00
  2.72825452018285E-26  5.31827926564000E+00  7.40122323197922E+00
  2.72877941830392E-26  1.06365585313400E+01  7.40122323197922E+00
  2.72816799372636E-26  1.59548377970400E+01  7.40122323197922E+00
  2.72718361256522E-26  2.12731170627400E+01  7.40122323197922E+00
  2.65913963285000E+00  2.65913963279000E+00  1.11969647308763E+01
  2.65913963285000E+00  7.97741889849000E+00  1.11969647308763E+01
  2.65913963285000E+00  1.32956981641900E+01  1.11969647308763E+01
  2.65913963285000E+00  1.86139774298900E+01  1.11969647308763E+01
  2.65913963285000E+00  2.39322566955900E+01  1.11969647308763E+01
  2.72589845731099E-26 -5.99994176449509E-11  1.48999653157640E+01
  2.73210525149252E-26  5.31827926564000E+00  1.48999653157640E+01
  2.72607677937617E-26  1.06365585313400E+01  1.48999653157640E+01
  2.72704368890130E-26  1.59548377970400E+01  1.48999653157640E+01
  2.72614078546830E-26  2.12731170627400E+01  1.48999653157640E+01
 Cartesian forces (hart/bohr); max,rms= 1.94497E-04 6.14313E-05 (free atoms)
etc. 

# Crystalline platinum : optimization of the lattice parameter
# at fixed number of k points and broadening.

#Definition of occupation numbers
occopt 4
tsmear 0.04

#Definition of the unit cell
acell 3*5.3182792657

rprim  1.0 0.0 0.0   
       0.0 5.0 0.0      
       0.0 0.0 6.8

chkprim 0

#Optimization of the lattice parameters 
ionmov 1
amu 1
vis 40
dtion 100
iscf 3

ntime 100
tolmxf 5.0d-5
ecutsm  0.5

#cpuh 22

prtwf 1

#Definition of the atom types
ntype 1           # There is only one type of atom
zatnum 78
nband 159          # Allows more bands

#Definition of the atoms
natom 25           # There is only one atom per cell
type 25*1      # This atom is of type 1, that is, pt

xcart             # This keyword indicate that the location of the atoms
2.72480889028528E-26 -5.99994176449509E-11 -9.78594375383699E-02
  2.72861107659868E-26  5.31827926564000E+00 -9.78594375383699E-02
  2.73026670494059E-26  1.06365585313400E+01 -9.78594375383699E-02
  2.73144238836619E-26  1.59548377970400E+01 -9.78594375383699E-02
  2.72540747481014E-26  2.12731170627400E+01 -9.78594375383699E-02
  2.65913963285000E+00  2.65913963279000E+00  3.60549610225964E+00
  2.65913963285000E+00  7.97741889849000E+00  3.60549610225964E+00
  2.65913963285000E+00  1.32956981641900E+01  3.60549610225964E+00
  2.65913963285000E+00  1.86139774298900E+01  3.60549610225964E+00
  2.65913963285000E+00  2.39322566955900E+01  3.60549610225964E+00
  2.72838262352779E-26 -5.99994176449509E-11  7.40122323197922E+00
  2.72967455479258E-26  5.31827926564000E+00  7.40122323197922E+00
  2.72803693895770E-26  1.06365585313400E+01  7.40122323197922E+00
  2.72863980157126E-26  1.59548377970400E+01  7.40122323197922E+00
  2.72824108192057E-26  2.12731170627400E+01  7.40122323197922E+00
  2.65913963285000E+00  2.65913963279000E+00  1.11961344837507E+01
  2.65913963285000E+00  7.97741889849000E+00  1.11961344837507E+01
  2.65913963285000E+00  1.32956981641900E+01  1.11961344837507E+01
  2.65913963285000E+00  1.86139774298900E+01  1.11961344837507E+01
  2.65913963285000E+00  2.39322566955900E+01  1.11961344837507E+01
  2.72573146498346E-26 -5.99994176449509E-11  1.48992854815935E+01
  2.73106101317462E-26  5.31827926564000E+00  1.48992854815935E+01
  2.72602335413568E-26  1.06365585313400E+01  1.48992854815935E+01
  2.72711523719937E-26  1.59548377970400E+01  1.48992854815935E+01
  2.72602583064350E-26  2.12731170627400E+01  1.48992854815935E+01

natfixz 5
iatfixz 11 12 13 14 15 


ecut 22


#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry                  
nshiftk 1         

shiftk 0.0 0.0 0.0
       
ngkpt 4 4 1

#Definition of the SCF procedure
nstep 50          # Maximal number of SCF cycles
toldff 5.0d-5     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total force 
                  # differ by less than toldff  
diemix 0.2
iprcel 45
ixc 11
# Crystalline platinum : optimization of the lattice parameter
# at fixed number of k points and broadening.

#Definition of occupation numbers
occopt 4
tsmear 0.04

#Definition of the unit cell
acell 3*5.3182792657

rprim  1.0 0.0 0.0   
       0.0 5.0 0.0      
       0.0 0.0 6.8

chkprim 0

#Optimization of the lattice parameters 
ionmov 2
#1amu 1
#vis 40
#dtion 100
iscf 3

ntime 100
tolmxf 5.0d-5
ecutsm  0.5

#cpuh 22

prtwf 1

#Definition of the atom types
ntype 1           # There is only one type of atom
zatnum 78
nband 159          # Allows more bands

#Definition of the atoms
natom 25           # There is only one atom per cell
type 25*1      # This atom is of type 1, that is, pt

xcart             # This keyword indicate that the location of the atoms
 2.72562398527358E-26 -5.99994176449509E-11 -1.00262053921244E-01
  2.72870483125415E-26  5.31827926564000E+00 -1.00262053921244E-01
  2.72962007201239E-26  1.06365585313400E+01 -1.00262053921244E-01
  2.72998105587723E-26  1.59548377970400E+01 -1.00262053921244E-01
  2.72613899517214E-26  2.12731170627400E+01 -1.00262053921244E-01
  2.65913963285000E+00  2.65913963279000E+00  3.60439059428413E+00
  2.65913963285000E+00  7.97741889849000E+00  3.60439059428413E+00
  2.65913963285000E+00  1.32956981641900E+01  3.60439059428413E+00
  2.65913963285000E+00  1.86139774298900E+01  3.60439059428413E+00
  2.65913963285000E+00  2.39322566955900E+01  3.60439059428413E+00
  2.72782257980513E-26 -5.99994176449509E-11  7.40122323197922E+00
  2.72825452018285E-26  5.31827926564000E+00  7.40122323197922E+00
  2.72877941830392E-26  1.06365585313400E+01  7.40122323197922E+00
  2.72816799372636E-26  1.59548377970400E+01  7.40122323197922E+00
  2.72718361256522E-26  2.12731170627400E+01  7.40122323197922E+00
  2.65913963285000E+00  2.65913963279000E+00  1.11969647308763E+01
  2.65913963285000E+00  7.97741889849000E+00  1.11969647308763E+01
  2.65913963285000E+00  1.32956981641900E+01  1.11969647308763E+01
  2.65913963285000E+00  1.86139774298900E+01  1.11969647308763E+01
  2.65913963285000E+00  2.39322566955900E+01  1.11969647308763E+01
  2.72589845731099E-26 -5.99994176449509E-11  1.48999653157640E+01
  2.73210525149252E-26  5.31827926564000E+00  1.48999653157640E+01
  2.72607677937617E-26  1.06365585313400E+01  1.48999653157640E+01
  2.72704368890130E-26  1.59548377970400E+01  1.48999653157640E+01
  2.72614078546830E-26  2.12731170627400E+01  1.48999653157640E+01

natfixz 5
iatfixz 11 12 13 14 15 


ecut 22


#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry                  
nshiftk 1         

shiftk 0.0 0.0 0.0
       
ngkpt 4 4 1

#Definition of the SCF procedure
nstep 50          # Maximal number of SCF cycles
toldff 5.0d-5     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total force 
                  # differ by less than toldff  
diemix 0.2
iprcel 45
ixc 11