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Re :[abinit-forum] Convergence problem of tolmxf


Chronological Thread 
  • From: Michel Côté <michel.cote@umontreal.ca>
  • To: <forum@abinit.org>
  • Subject: Re :[abinit-forum] Convergence problem of tolmxf
  • Date: Tue, 22 Feb 2005 09:32:04 -0500
Hi,

This seems to be a problem with the accuracy of the stress calculation which
relies on toldfe (or toldff). Basically, the charge calculation is not
precise enough for the tolmxf required. Try to use toldfe 1e-12.

Michel

--
***************************************************************
Michel Cote tel: +1 (514) 343-5628
Professeur adjoint fax: +1 (514) 343-2071
Département de physique
Université de Montréal
C.P. 6128, succ. Centre-ville
Montréal (Québec) H3C 3J7 Michel.Cote@umontreal.ca
Canada www.phys.umontreal.ca/~michel_cote
***************************************************************


Le 22/02/05 03:49, « e120231@metu.edu.tr » <e120231@metu.edu.tr> a écrit :

> 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)
>
>




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