The ABINIT Users Mailing List ( CLOSED )

[e120231@metu.edu.tr]

Hello again,
Thanks for the comment
Here is my input for the FeTi (actually having a 221 space group) given to 
abinit as 166 

getwfk -1
optcell 2
ionmov 2
dilatmx 1.5
ecutsm  0.5

occopt 4
tsmear 0.02

kptopt 1
ngkpt  12 12 12

ecut 20.0
spgaxor 2
chkprim 0
spgroup 166

acell 5.4 5.4 5.4
angdeg 88 88 88
ntypat 2
znucl 26 22
natom 2
typat 1  2
xred
   0.0  0.0  0.0
   0.5  0.5  0.5

nstep 100
ntime 100
toldfe 1.0d-6


Here is a sample from the output file. Broyden step 10 has the lowest tolmxf 
and the structure has converged to spacegroup 221.However after that in the 
following Broyden steps (I made up to 100 Broyden step), there was deficiency 
in the structure 
occured. At the end of the 100th Broyden step ABINIT could not lower the 
tolmxf and could not converge. I gave some of my ouput in below. I added the 
tolmxf values taken from the log at the end of each Broyden step. 

 BROYDEN STEP NUMBER   8  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -22.966536434279    -2.297E+01 5.725E-03 1.075E+00 0.000E+00 
0.000E+00
 ETOT  2  -22.966752587943    -2.162E-04 1.451E-03 9.344E-02 0.000E+00 
0.000E+00
 ETOT  3  -22.966772794562    -2.021E-05 3.964E-04 3.570E-03 0.000E+00 
0.000E+00
 ETOT  4  -22.966773419891    -6.253E-07 3.229E-04 1.845E-03 0.000E+00 
0.000E+00
 ETOT  5  -22.966771984994     1.435E-06 8.991E-05 7.082E-03 0.000E+00 
0.000E+00
 ETOT  6  -22.966773017082    -1.032E-06 2.229E-04 3.105E-03 0.000E+00 
0.000E+00
 ETOT  7  -22.966773062261    -4.518E-08 1.614E-04 2.968E-03 0.000E+00 
0.000E+00
 ETOT  8  -22.966761636600     1.143E-05 1.163E-04 4.872E-02 0.000E+00 
0.000E+00
 ETOT  9  -22.966772221172    -1.058E-05 4.374E-05 5.333E-03 0.000E+00 
0.000E+00
 ETOT 10  -22.966773638756    -1.418E-06 1.934E-04 5.279E-04 0.000E+00 
0.000E+00
 ETOT 11  -22.966773697939    -5.918E-08 3.614E-05 3.492E-04 0.000E+00 
0.000E+00
 ETOT 12  -22.966773727302    -2.936E-08 1.220E-04 3.207E-04 0.000E+00 
0.000E+00

 At SCF step   12, etot is converged :
  for the second time, diff in etot=  2.936E-08 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -3.79291123E-06  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -3.79290812E-06  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -2.86019609E-06  sigma(2 1)=  0.00000000E+00
 
 Unit cell characteristics :
  acell=  5.6266321061E+00  5.6266321060E+00  5.6266321060E+00
  rprim=  8.1649101156E-01  0.0000000000E+00  5.7735814538E-01
         -4.0824550579E-01  7.0710195796E-01  5.7735814539E-01
         -4.0824550579E-01 -7.0710195796E-01  5.7735814539E-01
  ucvol=  1.7813348310E+02 Bohr^3
  lengths=  5.6266321061E+00  5.6266321060E+00  5.6266321060E+00 Bohr
  angles (23,13,12)=  89.99921837  89.99921837  89.99921837 degrees
 Cartesian coordinates (bohr)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  8.88178419700125E-16  0.00000000000000E+00  4.87287281626526E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
 
 At the end of Broyden step  8, total energy= -2.29667737273019E+01 Ha.

\ fconv : at Broyd/MD step   8, gradients have not converged yet.             
          \
\  max grad (force/stress) = 3.7929E-04 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)       \   

 BROYDEN STEP NUMBER   9  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -22.966749542588    -2.297E+01 1.660E-05 1.099E-01 0.000E+00 
0.000E+00
 ETOT  2  -22.966773838699    -2.430E-05 2.117E-05 2.583E-04 0.000E+00 
0.000E+00
 ETOT  3  -22.966773871077    -3.238E-08 5.448E-05 1.309E-04 0.000E+00 
0.000E+00
 ETOT  4  -22.966773892115    -2.104E-08 2.181E-05 7.391E-05 0.000E+00 
0.000E+00

 At SCF step    4, etot is converged :
  for the second time, diff in etot=  2.104E-08 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -3.79425250E-07  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -3.79415455E-07  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -1.11299890E-06  sigma(2 1)=  0.00000000E+00

 Unit cell characteristics :
  acell=  5.6272428877E+00  5.6272428874E+00  5.6272428874E+00
  rprim=  8.1648523902E-01  0.0000000000E+00  5.7736630873E-01
         -4.0824261953E-01  7.0709695877E-01  5.7736630877E-01
         -4.0824261953E-01 -7.0709695877E-01  5.7736630877E-01
  ucvol=  1.7819149941E+02 Bohr^3
  lengths=  5.6272428877E+00  5.6272428874E+00  5.6272428874E+00 Bohr
  angles (23,13,12)=  89.99840822  89.99840823  89.99840823 degrees
 Cartesian coordinates (bohr)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  8.88178419700125E-16  0.00000000000000E+00  4.87347068165397E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
 
 At the end of Broyden step  9, total energy= -2.29667738921148E+01 Ha.

\ fconv : at Broyd/MD step   9, gradients have not converged yet.             
          \
\  max grad (force/stress) = 1.1130E-04 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)       \   

 BROYDEN STEP NUMBER  10  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -22.966773232412    -2.297E+01 1.621E-05 3.057E-03 0.000E+00 
0.000E+00
 ETOT  2  -22.966773901861    -6.694E-07 2.760E-05 1.889E-05 0.000E+00 
0.000E+00
 ETOT  3  -22.966773903563    -1.702E-09 2.011E-05 1.411E-05 0.000E+00 
0.000E+00

 At SCF step    3, etot is converged :
  for the second time, diff in etot=  1.702E-09 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -8.03196989E-07  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -8.03153585E-07  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  9.68692273E-08  sigma(2 1)=  0.00000000E+00
 
 Unit cell characteristics :
  acell=  5.6274587436E+00  5.6274587422E+00  5.6274587422E+00
  rprim=  8.1645760620E-01  0.0000000000E+00  5.7740538383E-01
         -4.0822880320E-01  7.0707302791E-01  5.7740538398E-01
         -4.0822880320E-01 -7.0707302791E-01  5.7740538398E-01
  ucvol=  1.7821200368E+02 Bohr^3
  lengths=  5.6274587436E+00  5.6274587422E+00  5.6274587422E+00 Bohr
  angles (23,13,12)=  89.99453018  89.99453021  89.99453021 degrees
 Cartesian coordinates (bohr)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  8.88178419700125E-16  0.00000000000000E+00  4.87398746376860E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 At the end of Broyden step 10, total energy= -2.29667739035632E+01 Ha.


\ fconv : at Broyd/MD step  10, gradients have not converged yet.             
      \
\  max grad (force/stress) = 8.0320E-05 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)   \



 BROYDEN STEP NUMBER  11  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -22.966772375944    -2.297E+01 1.043E-05 6.920E-03 0.000E+00 
0.000E+00
 ETOT  2  -22.966773904921    -1.529E-06 1.359E-05 1.400E-05 0.000E+00 
0.000E+00
 ETOT  3  -22.966773906902    -1.982E-09 2.790E-05 8.399E-06 0.000E+00 
0.000E+00
 ETOT  4  -22.966773905196     1.706E-09 1.230E-05 2.187E-05 0.000E+00 
0.000E+00

 At SCF step    4, etot is converged :
  for the second time, diff in etot=  1.706E-09 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  5.36184946E-07  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  5.36365673E-07  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.93434811E-06  sigma(2 1)=  0.00000000E+00

 Unit cell characteristics :
  acell=  5.6276024340E+00  5.6276024282E+00  5.6276024282E+00
  rprim=  8.1646025568E-01  0.0000000000E+00  5.7740163742E-01
         -4.0823012826E-01  7.0707532187E-01  5.7740163801E-01
         -4.0823012826E-01 -7.0707532187E-01  5.7740163801E-01
  ucvol=  1.7822565536E+02 Bohr^3
  lengths=  5.6276024340E+00  5.6276024282E+00  5.6276024282E+00 Bohr
  angles (23,13,12)=  89.99490191  89.99490203  89.99490203 degrees
 Cartesian coordinates (bohr)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  8.88178419700125E-16  0.00000000000000E+00  4.87408029018099E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 At the end of Broyden step 11, total energy= -2.29667739051959E+01 Ha.

\  fconv : at Broyd/MD step  11, gradients have not converged yet.            
         \
\  max grad (force/stress) = 1.9343E-04 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)      \


 BROYDEN STEP NUMBER  12  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -22.966772944689    -2.297E+01 2.125E-01 4.420E-03 0.000E+00 
0.000E+00
 ETOT  2  -22.966773918439    -9.737E-07 1.869E-01 8.946E-06 0.000E+00 
0.000E+00
 ETOT  3  -22.966773919149    -7.099E-10 1.050E-01 9.791E-06 0.000E+00 
0.000E+00

 At SCF step    3, etot is converged :
  for the second time, diff in etot=  7.099E-10 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  3.46496172E-07  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  3.46960283E-07  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.53640669E-06  sigma(2 1)=  0.00000000E+00

 Unit cell characteristics :
  acell=  5.6275451220E+00  5.6275451072E+00  5.6275451072E+00
  rprim=  8.1648118434E-01  0.0000000000E+00  5.7737204264E-01
         -4.0824059324E-01  7.0709344549E-01  5.7737204416E-01
         -4.0824059324E-01 -7.0709344549E-01  5.7737204416E-01
  ucvol=  1.7822021139E+02 Bohr^3
  lengths=  5.6275451220E+00  5.6275451072E+00  5.6275451072E+00 Bohr
  angles (23,13,12)=  89.99783888  89.99783918  89.99783918 degrees
 Cartesian coordinates (bohr)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  4.44089209850063E-16  0.00000000000000E+00  4.87378083321050E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
 
 At the end of Broyden step 12, total energy= -2.29667739191489E+01 Ha.

\  fconv : at Broyd/MD step  12, gradients have not converged yet.            
       \
\  max grad (force/stress) = 1.5364E-04 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)    \ 


 BROYDEN STEP NUMBER  13  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -22.966770697534    -2.297E+01 4.019E-04 1.409E-02 0.000E+00 
0.000E+00
 ETOT  2  -22.966773793070    -3.096E-06 8.139E-05 2.587E-04 0.000E+00 
0.000E+00
 ETOT  3  -22.966773818697    -2.563E-08 5.437E-05 1.875E-04 0.000E+00 
0.000E+00
 ETOT  4  -22.966773751889     6.681E-08 1.164E-04 5.304E-04 0.000E+00 
0.000E+00

 At SCF step    4, etot is converged :
  for the second time, diff in etot=  6.681E-08 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -2.54070334E-06  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -2.53374477E-06  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -4.76857630E-06  sigma(2 1)=  0.00000000E+00

 Unit cell characteristics :
  acell=  5.6273292852E+00  5.6273290632E+00  5.6273290632E+00
  rprim=  8.1658925316E-01  0.0000000000E+00  5.7721918855E-01
         -4.0829464268E-01  7.0718700981E-01  5.7721921131E-01
         -4.0829464268E-01 -7.0718700981E-01  5.7721921131E-01
  ucvol=  1.7819967948E+02 Bohr^3
  lengths=  5.6273292852E+00  5.6273290632E+00  5.6273290632E+00 Bohr
  angles (23,13,12)=  90.01300234  90.01300686  90.01300686 degrees
 Cartesian coordinates (bohr)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
 -2.66453525910038E-15  0.00000000000000E+00  4.87230366551748E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 At the end of Broyden step 13, total energy= -2.29667737518891E+01 Ha.

\ fconv : at Broyd/MD step  13, gradients have not converged yet.             
       \
\  max grad (force/stress) = 4.7686E-04 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)    \

 BROYDEN STEP NUMBER  14  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -22.966752502643    -2.297E+01 1.631E-02 9.707E-02 0.000E+00 
0.000E+00
 ETOT  2  -22.966773882587    -2.138E-05 4.831E-03 1.137E-04 0.000E+00 
0.000E+00
 ETOT  3  -22.966773881769     8.178E-10 4.082E-04 1.484E-04 0.000E+00 
0.000E+00
 ETOT  4  -22.966773904397    -2.263E-08 4.664E-03 6.777E-05 0.000E+00 
0.000E+00

 At SCF step    4, etot is converged :
  for the second time, diff in etot=  2.263E-08 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  4.72936586E-07  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  4.82350876E-07  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -2.38868438E-06  sigma(2 1)=  0.00000000E+00

 Unit cell characteristics :
  acell=  5.6275246441E+00  5.6275243438E+00  5.6275243438E+00
  rprim=  8.1652511673E-01  0.0000000000E+00  5.7730991136E-01
         -4.0826258015E-01  7.0713145619E-01  5.7730994217E-01
         -4.0826258015E-01 -7.0713145619E-01  5.7730994217E-01
  ucvol=  1.7821824683E+02 Bohr^3
  lengths=  5.6275246441E+00  5.6275243438E+00  5.6275243438E+00 Bohr
  angles (23,13,12)=  90.00399882  90.00400494  90.00400494 degrees
 Cartesian coordinates (bohr)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
 -4.44089209850063E-16  0.00000000000000E+00  4.87323863023248E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 At the end of Broyden step 14, total energy= -2.29667739043972E+01 Ha.

\  fconv : at Broyd/MD step  14, gradients have not converged yet.            
     \
\ max grad (force/stress) = 2.3887E-04 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)   \ 


 BROYDEN STEP NUMBER  15  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -22.966620945274    -2.297E+01 3.416E-02 6.434E-01 0.000E+00 
0.000E+00
 ETOT  2  -22.966745907294    -1.250E-04 1.728E-03 8.734E-02 0.000E+00 
0.000E+00
 ETOT  3  -22.966759805382    -1.390E-05 8.270E-03 2.936E-02 0.000E+00 
0.000E+00
 ETOT  4  -22.966762134786    -2.329E-06 7.854E-04 2.068E-02 0.000E+00 
0.000E+00
 ETOT  5  -22.966764963814    -2.829E-06 1.230E-03 1.387E-02 0.000E+00 
0.000E+00
 ETOT  6  -22.966766051589    -1.088E-06 1.217E-03 1.019E-02 0.000E+00 
0.000E+00
 ETOT  7  -22.966767197059    -1.145E-06 2.928E-03 4.809E-03 0.000E+00 
0.000E+00
 ETOT  8  -22.966767949942    -7.529E-07 1.126E-03 9.867E-04 0.000E+00 
0.000E+00
 ETOT  9  -22.966768053860    -1.039E-07 1.428E-03 5.901E-04 0.000E+00 
0.000E+00

 At SCF step    9, etot is converged :
  for the second time, diff in etot=  1.039E-07 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -6.71257559E-06  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -6.64016914E-06  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.84934659E-05  sigma(2 1)=  0.00000000E+00

 Unit cell characteristics :
  acell=  5.6292106787E+00  5.6292083701E+00  5.6292083701E+00
  rprim=  8.1544723680E-01  0.0000000000E+00  5.7883141241E-01
         -4.0772378561E-01  7.0619773140E-01  5.7883164980E-01
         -4.0772378561E-01 -7.0619773140E-01  5.7883164980E-01
  ucvol=  1.7837659126E+02 Bohr^3
  lengths=  5.6292106787E+00  5.6292083701E+00  5.6292083701E+00 Bohr
  angles (23,13,12)=  89.85277671  89.85282377  89.85282377 degrees
 Cartesian coordinates (bohr)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  2.22044604925031E-14  0.00000000000000E+00  4.88754595191213E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 At the end of Broyden step 15, total energy= -2.29667680538599E+01 Ha.

fconv : at Broyd/MD step  15, gradients have not converged yet.
  max grad (force/stress) = 1.8493E-03 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)