Dear Abinit Community,
I am considering calculating the electrostriction coefficients M_ijkl of MgO which are given by the rate of change of the susceptibility. But when I applied an stress (0.5 GPa, 0, 0, 0, 0, 0) parameter in the input, the relaxation not convergenced with the WARNING:
fconv : WARNING -
ntime= 60 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.3529E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
actually in the former forum, jiangx3 met the same warning when he calculated the graphene but not got the answer: a problem about optimization - ABINIT Discussion Forums
I applied two different option method with the optcell = 2 and 4 and got the same warning result.
the Input data：
# Relaxation parameters
#ndtset 9 #udtset 5 5
optcell 4
ionmov 2
ntime 60
dilatmx 1.1
ecutsm 0.5
xred 0.000000000000000 0.000000000000000 0.000000000000000
0.500000000000000 0.500000000000000 0.500000000000000
# Structural parameters
acell 3*7.8616293051
rprim 0.000000000000000 0.500000000000000 0.500000000000000
0.500000000000000 0.000000000000000 0.500000000000000
0.500000000000000 0.500000000000000 0.000000000000000
natom 2
ntypat 2
typat 1 2
znucl 12 8
#xred 0.000000000000000 0.000000000000000 0.000000000000000
# 0.500000000000000 0.500000000000000 0.500000000000000
pp_dirpath "./pseudo"
pseudos "Mg_pbesol.psp8,O_pbesol.psp8"
#Numerical parameters of the calculation : planewave basis set and k point grid
#ecut1? 30
#ecut2? 35
ecut 40
#ecut4? 45
#ecut5? 50
#pawecutdg=75
#Definition of the k-point grid
kptopt 1
#ngkpt?1 4 4 4
#ngkpt?2 6 6 6
#ngkpt?3 8 8 8
ngkpt 10 10 10
#ngkpt?5 12 12 12
#getwfk -1
#Stress of the crystal
strtarget -1.699464461d-5 0 0 0 0 0 #0.5GPa
#strtarget2 1.699464461d-5 1.699464461d-5 1.699464461d-5 0 0 0 #-0.5GPa
#strtarget3 -3.39892892272d-5 -3.39892892272d-5 -3.39892892272d-5 0 0 0 #1GPa
#strtarget4 3.39892892272d-5 3.39892892272d-5 3.39892892272d-5 0 0 0 #-1GPa
#strtarget5 -5.09839338408d-5 -5.09839338408d-5 -5.09839338408d-5 0 0 0 #1.5GPa
#strtarget6 5.09839338408d-5 5.09839338408d-5 5.09839338408d-5 0 0 0 #-1.5GPa
#strtarget7 -6.79785784544d-5 -6.79785784544d-5 -6.79785784544d-5 0 0 0 #2GPa
#strtarget8 6.79785784544d-5 6.79785784544d-5 6.79785784544d-5 0 0 0 #-2GPa
#strtarget9 0 0 0 0 0 0
nshiftk 1 # for FCC
shiftk 0 0 0
# 0.5 0.0 0.0
# 0.0 0.5 0.0
# 0.0 0.0 0.5 # for FCC
#Parameters for the SCF procedure
nstep 100
toldfe 1.0d-15
diemac 3.0
the output data with optcell=4:
--- Iteration: ( 6/60) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -75.911909401185 -7.591E+01 3.892E-11 4.203E-06
ETOT 2 -75.911909401353 -1.676E-10 4.804E-12 1.430E-06
ETOT 3 -75.911909401568 -2.150E-10 3.523E-11 5.413E-07
ETOT 4 -75.911909401680 -1.126E-10 5.413E-12 4.495E-09
ETOT 5 -75.911909401681 -1.705E-13 2.552E-13 1.475E-11
ETOT 6 -75.911909401681 -4.690E-13 2.835E-14 3.629E-14
ETOT 7 -75.911909401681 7.105E-14 1.507E-14 1.175E-16
ETOT 8 -75.911909401681 3.979E-13 3.523E-15 4.116E-19
ETOT 9 -75.911909401681 -3.695E-13 2.193E-15 5.829E-22
ETOT 10 -75.911909401681 1.137E-13 1.328E-15 7.054E-24
ETOT 11 -75.911909401681 -5.684E-14 1.375E-15 3.392E-24
ETOT 12 -75.911909401681 1.421E-14 1.153E-15 2.636E-24
ETOT 13 -75.911909401681 2.842E-14 1.205E-15 2.354E-24
ETOT 14 -75.911909401681 1.421E-14 1.019E-15 2.159E-24
ETOT 15 -75.911909401681 -2.842E-14 1.070E-15 2.095E-24
ETOT 16 -75.911909401681 0.000E+00 9.074E-16 1.902E-24
ETOT 17 -75.911909401681 2.842E-14 9.546E-16 1.917E-24
ETOT 18 -75.911909401681 -2.842E-14 8.101E-16 2.263E-24
ETOT 19 -75.911909401681 0.000E+00 8.521E-16 2.168E-24
ETOT 20 -75.911909401681 2.842E-14 7.236E-16 1.877E-24
ETOT 21 -75.911909401681 0.000E+00 7.609E-16 2.390E-24
ETOT 22 -75.911909401681 -1.421E-14 6.466E-16 2.000E-24
ETOT 23 -75.911909401681 0.000E+00 6.796E-16 2.292E-24
ETOT 24 -75.911909401681 -1.421E-14 5.778E-16 2.226E-24
ETOT 25 -75.911909401681 0.000E+00 6.071E-16 1.997E-24
ETOT 26 -75.911909401681 0.000E+00 5.164E-16 1.779E-24
At SCF step 26, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.52336080E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.52336080E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.52336080E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9460547, 3.9460547, ]
- [ 3.9460547, 0.0000000, 3.9460547, ]
- [ 3.9460547, 3.9460547, 0.0000000, ]
lattice_lengths: [ 5.58056, 5.58056, 5.58056, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2289078E+02
convergence: {deltae: 0.000E+00, res2: 1.779E-24, residm: 5.164E-16, diffor: null, }
etotal : -7.59119094E+01
entropy : 0.00000000E+00
fermie : 1.77940797E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.52336080E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.52336080E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.52336080E-04, ]
pressure_GPa: 4.4819E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 8.42262234
2 2.00000 6.31112590
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.94605469445681E+00 3.94605469445681E+00 3.94605469445681E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/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
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.58056406676684E+00 5.58056406676684E+00 5.58056406676684E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.94605469445681E+00 3.94605469445681E+00
3.94605469445681E+00 0.00000000000000E+00 3.94605469445681E+00
3.94605469445681E+00 3.94605469445681E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.22890778999583E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.58056406676684E+00 5.58056406676684E+00 5.58056406676684E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.52336079994157E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.52336079994150E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.52336079994153E-04
Total energy (etotal) [Ha]= -7.59119094016808E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.74731E-07
Relative = 2.30176E-09
--- Iteration: ( 7/60) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -75.911909604902 -7.591E+01 4.001E-11 5.724E-06
ETOT 2 -75.911909605130 -2.284E-10 6.544E-12 1.947E-06
ETOT 3 -75.911909605424 -2.934E-10 4.797E-11 7.371E-07
ETOT 4 -75.911909605577 -1.529E-10 7.371E-12 6.122E-09
ETOT 5 -75.911909605577 -6.679E-13 3.474E-13 2.010E-11
ETOT 6 -75.911909605578 -1.847E-13 3.862E-14 4.845E-14
ETOT 7 -75.911909605577 1.990E-13 2.054E-14 1.612E-16
ETOT 8 -75.911909605578 -2.274E-13 4.801E-15 6.101E-19
ETOT 9 -75.911909605578 -2.274E-13 2.988E-15 8.637E-22
ETOT 10 -75.911909605578 -5.684E-14 7.482E-16 8.284E-24
ETOT 11 -75.911909605578 2.842E-14 4.470E-16 3.227E-24
ETOT 12 -75.911909605578 2.842E-14 5.477E-16 2.694E-24
ETOT 13 -75.911909605578 1.421E-14 6.471E-17 2.295E-24
ETOT 14 -75.911909605578 0.000E+00 3.982E-16 2.238E-24
ETOT 15 -75.911909605578 -1.421E-14 2.324E-17 2.189E-24
ETOT 16 -75.911909605578 -1.421E-14 3.339E-16 2.031E-24
ETOT 17 -75.911909605578 2.842E-14 2.510E-17 1.936E-24
ETOT 18 -75.911909605578 -1.421E-14 2.795E-16 2.132E-24
ETOT 19 -75.911909605578 0.000E+00 2.046E-17 2.197E-24
ETOT 20 -75.911909605578 1.421E-14 1.608E-16 2.150E-24
ETOT 21 -75.911909605578 0.000E+00 2.186E-17 2.198E-24
ETOT 22 -75.911909605578 -1.421E-14 7.750E-17 1.976E-24
ETOT 23 -75.911909605578 1.421E-14 1.859E-17 1.944E-24
ETOT 24 -75.911909605578 -1.421E-14 5.208E-17 1.882E-24
ETOT 25 -75.911909605578 0.000E+00 1.386E-17 1.872E-24
ETOT 26 -75.911909605578 2.842E-14 4.343E-17 2.146E-24
ETOT 27 -75.911909605578 -1.421E-14 1.183E-17 1.883E-24
ETOT 28 -75.911909605578 0.000E+00 3.663E-17 1.900E-24
ETOT 29 -75.911909605578 0.000E+00 1.061E-17 1.912E-24
At SCF step 29, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.52271077E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.52271077E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.52271077E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9460690, 3.9460690, ]
- [ 3.9460690, 0.0000000, 3.9460690, ]
- [ 3.9460690, 3.9460690, 0.0000000, ]
lattice_lengths: [ 5.58058, 5.58058, 5.58058, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2289212E+02
convergence: {deltae: 0.000E+00, res2: 1.912E-24, residm: 1.061E-17, diffor: null, }
etotal : -7.59119096E+01
entropy : 0.00000000E+00
fermie : 1.77937110E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.52271077E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.52271077E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.52271077E-04, ]
pressure_GPa: 4.4800E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 8.42262269
2 2.00000 6.31113263
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.94606902156931E+00 3.94606902156931E+00 3.94606902156931E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/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
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.58058432836364E+00 5.58058432836364E+00 5.58058432836364E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.94606902156931E+00 3.94606902156931E+00
3.94606902156931E+00 0.00000000000000E+00 3.94606902156931E+00
3.94606902156931E+00 3.94606902156931E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.22892117559140E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.58058432836364E+00 5.58058432836364E+00 5.58058432836364E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.52271076765794E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.52271076765791E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.52271076765784E-04
Total energy (etotal) [Ha]= -7.59119096055777E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.03897E-07
Relative =-2.68597E-09
after several iteration the pressure_GPa not change, there just the iteration 6 and 7.
I want to know how to make it convergence if someone can get help.
Your insights and suggestions would be greatly appreciated.
Best！
qiuzhanjun