Convergence problems Two-Component DFT

Running Abinit Ground state
1

Dear Abinit Users,

I am currently grappling with convergence issues while attempting to compute positron lifetimes within a supercell system of LaVO3, where one Lanthanum atom has been removed.

Interestingly, I encountered no convergence problems when removing a Vanadium atom. Despite numerous attempts adjusting convergence parameters such as ecut, pawecutdg, diemac, as well as structural parameters like shiftk, nshiftk, and others, I have yet to achieve convergence.

The issue appears to be that convergence initiates successfully within the initial steps but eventually diverges without stabilizing.

Unfortunately, as a new User I am not allowed to attach Uploads such as Input, Output and Log files.

Nevertheless, here is the Input for Vanadium Vacancy:

### LVO vacV ###
# Self-consistent positron lifetime calculation
  positron  -10     
  postoldfe  1.0d-5 
  posnstep   100     
  ixcpositron  1  
  optforces 1 optstress 0    
# Atomic relaxation
 ionmov 22
 ntime 10
# Common input parameters
   natom 134 #135
   znucl 8 57 23 # O,La,V
   ntypat 3
   typat  81*1 27*2 26*3 #27*3
   acell   11.73000 11.73000 11.73000 angstrom
   angdeg  90 90 90
   xred
      0.16667    0.16667    0.00000 #   1
      0.16667    0.16667    0.33333 #   2
      0.16667    0.16667    0.66667 #   3
      0.16667    0.50000    0.00000 #   4
      0.16667    0.50000    0.33333 #   5
      0.16667    0.50000    0.66667 #   6
      0.16667    0.83333    0.00000 #   7
      0.16667    0.83333    0.33333 #   8
      0.16667    0.83333    0.66667 #   9
[...]
      0.50000    0.16667    0.83333 # 120
      0.50000    0.50000    0.16667 # 121
#      0.50000    0.50000    0.50000 # 122
      0.50000    0.50000    0.83333 # 123
      0.50000    0.83333    0.16667 # 124
      0.50000    0.83333    0.50000 # 125
      0.50000    0.83333    0.83333 # 126
      0.83333    0.16667    0.16667 # 127
      0.83333    0.16667    0.50000 # 128
      0.83333    0.16667    0.83333 # 129
      0.83333    0.50000    0.16667 # 130
      0.83333    0.50000    0.50000 # 131
      0.83333    0.50000    0.83333 # 132
      0.83333    0.83333    0.16667 # 133
      0.83333    0.83333    0.50000 # 134
      0.83333    0.83333    0.83333 # 135
 chkprim 0
 maxnsym 10000 
 kptopt 1
# ngkpt 2 2 2
 nshiftk 4 
 shiftk    0.5 0.5 0.5 
           0.5 0.0 0.0
           0.0 0.5 0.0
           0.0 0.0 0.5
  occopt 1 
  nband 576 
  posocc 1.0  
  ecut 16. pawecutdg 40. 
  iscf 17
  ixc 1 
  nstep 500  
  toldfe 1.d-7
  prtwf 1 prteig 0          
  autoparal 1
  npfft 1   
  prtden 1
  diemac 12
  restartxf -2

Output for Vanadium vacancy (converged):

[...]
     iter   Etot(hartree)      deltaE(h)  residm     nres2    diffor    maxfor
TC-DFT STEP   1 - ELECTRONIC GROUND-STATE CALCULATION
 ETOT  1  -4056.7906585790    -4.057E+03 1.199E-02 6.900E+02 3.772E-02 3.772E-02
 ETOT  2  -4063.7373668849    -6.947E+00 6.318E-04 1.311E+03 2.790E-02 5.591E-02
 ETOT  3  -4061.7999395675     1.937E+00 8.330E-04 5.697E+02 7.265E-02 5.431E-02
 ETOT  4  -4061.4822717930     3.177E-01 5.749E-04 2.461E+02 9.113E-02 4.491E-02
 ETOT  5  -4061.0806606438     4.016E-01 1.278E-04 6.125E+01 5.431E-02 4.295E-02
 ETOT  6  -4061.2371962959    -1.565E-01 2.719E-04 1.514E+02 6.064E-02 5.124E-02
 ETOT  7  -4061.0333809682     2.038E-01 1.004E-04 1.182E+01 2.174E-02 5.344E-02
 ETOT  8  -4061.0019997670     3.138E-02 7.391E-05 5.400E+00 8.716E-03 5.296E-02
 ETOT  9  -4061.0155866194    -1.359E-02 3.168E-05 8.877E-01 4.443E-03 5.481E-02
 ETOT 10  -4061.0169362906    -1.350E-03 1.525E-05 5.561E-01 2.232E-03 5.460E-02
 ETOT 11  -4061.0174091989    -4.729E-04 1.944E-05 3.046E-01 1.861E-03 5.460E-02
 ETOT 12  -4061.0176794142    -2.702E-04 9.985E-06 1.425E-01 2.031E-03 5.569E-02
 ETOT 13  -4061.0170929354     5.865E-04 1.788E-05 2.179E-01 1.697E-03 5.560E-02
 ETOT 14  -4061.0175564210    -4.635E-04 7.344E-06 3.665E-02 1.375E-03 5.565E-02
 ETOT 15  -4061.0176439426    -8.752E-05 4.191E-06 5.070E-03 8.128E-04 5.556E-02
 ETOT 16  -4061.0176513525    -7.410E-06 3.220E-06 7.363E-03 4.006E-04 5.562E-02
 ETOT 17  -4061.0176480085     3.344E-06 3.417E-06 1.146E-03 4.531E-04 5.557E-02
 ETOT 18  -4061.0176452406     2.768E-06 2.174E-06 1.243E-03 3.184E-04 5.558E-02
 ETOT 19  -4061.0176475442    -2.304E-06 1.667E-06 8.951E-05 2.926E-04 5.556E-02
 ETOT 20  -4061.0176478224    -2.783E-07 1.437E-06 1.776E-05 1.394E-04 5.556E-02
 ETOT 21  -4061.0176478660    -4.360E-08 8.966E-07 2.826E-05 1.640E-05 5.556E-02
 ETOT 22  -4061.0176478644     1.588E-09 1.619E-06 3.462E-06 1.497E-05 5.556E-02

 At SCF step   22, etot is converged : 
  for the second time, diff in etot=  1.588E-09 < toldfe=  1.000E-07

TC-DFT STEP   2 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
 ETOT 23  -4061.4539227287    -4.363E-01 2.270E+00 2.865E-01 2.163E-01 2.719E-01
 ETOT 24  -4061.5490849011    -9.516E-02 6.797E-01 5.614E-01 9.654E-02 3.684E-01
 ETOT 25  -4061.5706602060    -2.158E-02 3.982E-01 6.895E-01 2.113E-02 3.896E-01
 ETOT 26  -4061.5753750414    -4.715E-03 1.973E-01 7.825E-01 6.858E-03 3.964E-01
 ETOT 27  -4061.5766450126    -1.270E-03 2.026E-01 8.232E-01 5.057E-04 3.959E-01
 ETOT 28  -4061.5779086851    -1.264E-03 5.297E-02 5.251E-01 7.791E-04 3.967E-01
 ETOT 29  -4061.5775420345     3.667E-04 2.598E-01 5.909E-01 6.017E-04 3.961E-01
 ETOT 30  -4061.5771438977     3.981E-04 3.833E-02 1.090E+00 1.751E-04 3.963E-01
 ETOT 31  -4061.5771528927    -8.995E-06 9.575E-02 2.211E+00 2.021E-04 3.961E-01
 ETOT 32  -4061.5771559126    -3.020E-06 2.649E-02 3.527E+00 3.390E-05 3.961E-01
 ETOT 33  -4061.5771580955    -2.183E-06 5.669E-02 3.209E+00 6.545E-05 3.960E-01
 ETOT 34  -4061.5772783195    -1.202E-04 1.078E-02 1.044E-02 3.821E-06 3.960E-01
 ETOT 35  -4061.5771611283     1.172E-04 6.146E-02 3.300E-03 2.299E-05 3.960E-01
 ETOT 36  -4061.5771587301     2.398E-06 1.129E-02 1.571E-03 7.811E-06 3.960E-01
 ETOT 37  -4061.5771838206    -2.509E-05 1.496E-02 2.996E-04 1.039E-05 3.960E-01
 ETOT 38  -4061.5771721841     1.164E-05 9.746E-03 1.503E-04 2.262E-06 3.960E-01
 ETOT 39  -4061.5771576045     1.458E-05 4.457E-02 3.764E-05 1.194E-06 3.960E-01
 ETOT 40  -4061.5771600623    -2.458E-06 8.162E-03 5.898E-06 1.353E-06 3.960E-01
 ETOT 41  -4061.5771573317     2.731E-06 2.371E-02 9.450E-07 2.526E-06 3.960E-01
 ETOT 42  -4061.5771573305     1.200E-09 4.458E-03 2.277E-07 2.629E-08 3.960E-01
 ETOT 43  -4061.5771573315    -1.015E-09 1.275E-02 4.177E-08 9.946E-08 3.960E-01

 At SCF step   43, etot is converged : 
  for the second time, diff in etot=  1.015E-09 < toldfe=  1.000E-07

TC-DFT STEP   3 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
 ETOT 44  -4060.4799876403     1.097E+00 4.662E-03 3.299E+02 4.222E-01 7.777E-02
 ETOT 45  -4062.6402437357    -2.160E+00 6.117E-02 2.345E+03 4.175E-01 4.313E-01
 ETOT 46  -4064.2691933624    -1.629E+00 2.026E-03 1.080E+03 4.356E-01 6.968E-02
 ETOT 47  -4063.4651460382     8.040E-01 3.681E-03 1.027E+03 1.444E-01 7.474E-02
 ETOT 48  -4062.5169641036     9.482E-01 1.339E-04 3.912E+02 5.013E-02 2.955E-02
 ETOT 49  -4062.1659773263     3.510E-01 9.277E-05 2.258E+02 1.669E-02 3.724E-02
 ETOT 50  -4061.8337782035     3.322E-01 7.001E-05 1.127E+02 1.166E-02 4.505E-02
 ETOT 51  -4061.6956418530     1.381E-01 1.110E-04 3.791E+01 9.662E-03 4.712E-02
 ETOT 52  -4061.6677423378     2.790E-02 8.243E-05 4.483E+00 1.022E-02 4.477E-02
 ETOT 53  -4061.6937860453    -2.604E-02 7.151E-04 1.236E+02 2.095E-02 4.802E-02
 ETOT 54  -4061.6560662896     3.772E-02 8.589E-05 1.436E+01 2.364E-02 4.466E-02
 ETOT 55  -4061.6585426640    -2.476E-03 3.223E-05 7.412E-01 8.291E-03 4.579E-02
 ETOT 56  -4061.6576827866     8.599E-04 5.593E-05 7.894E-01 3.495E-03 4.726E-02
 ETOT 57  -4061.6610273848    -3.345E-03 1.465E-05 2.467E+00 3.224E-03 4.887E-02
 ETOT 58  -4061.6581866325     2.841E-03 3.498E-05 2.110E+00 1.139E-02 4.834E-02
 ETOT 59  -4061.6589588236    -7.722E-04 5.624E-06 1.685E-01 7.098E-03 4.914E-02
 ETOT 60  -4061.6587163917     2.424E-04 9.629E-06 1.435E-01 2.769E-03 4.860E-02
 ETOT 61  -4061.6588903758    -1.740E-04 2.479E-06 1.279E-02 3.519E-03 4.899E-02
 ETOT 62  -4061.6589604459    -7.007E-05 9.884E-07 1.794E-02 7.420E-04 4.904E-02
 ETOT 63  -4061.6589479971     1.245E-05 1.356E-06 1.802E-03 3.147E-04 4.921E-02
 ETOT 64  -4061.6589578955    -9.898E-06 4.488E-07 1.041E-03 1.051E-04 4.914E-02
 ETOT 65  -4061.6589562910     1.604E-06 9.343E-07 2.251E-04 1.359E-04 4.920E-02
 ETOT 66  -4061.6589578020    -1.511E-06 6.703E-07 1.158E-04 1.035E-04 4.921E-02
 ETOT 67  -4061.6589578885    -8.648E-08 7.257E-07 8.896E-05 9.762E-05 4.923E-02
 ETOT 68  -4061.6589576904     1.981E-07 7.997E-07 1.124E-05 8.627E-05 4.923E-02
 ETOT 69  -4061.6589578684    -1.780E-07 3.338E-07 1.132E-05 6.098E-05 4.924E-02
 ETOT 70  -4061.6589578089     5.947E-08 6.187E-07 1.388E-06 7.953E-05 4.924E-02
 ETOT 71  -4061.6589578634    -5.443E-08 3.453E-07 8.538E-07 7.521E-05 4.924E-02
[...]

Input for Lanthanum vacancy:

# Self-consistent positron lifetime calculation
  positron  -10     
  postoldfe  1.0d-5 
  posnstep   100     
  ixcpositron  1  
  optforces 1 optstress 0    
# Atomic relaxation
 ionmov 22
 ntime 10
# Common input parameters
   natom 134 #135
   znucl 8 57 23 # O,La,V
   ntypat 3
   typat  81*1 26*2 27*3 #27*2
   acell   11.73000 11.73000 11.73000 angstrom
   angdeg  90 90 90
   xred
      0.16667    0.16667    0.00000 #   1
[...]
      0.66667    0.33333    0.33333 # 104
      0.66667    0.33333    0.66667 # 105
      0.66667    0.66667    0.00000 # 106
      0.66667    0.66667    0.33333 # 107
#      0.66667    0.66667    0.66667 # 108
[...]
      0.83333    0.83333    0.83333 # 135
  chkprim 0
  maxnsym 10000 
  kptopt 1
# ngkpt 3 3 3
  nshiftk 4 
  shiftk    0.5 0.5 0.5 
            0.5 0.0 0.0
            0.0 0.5 0.0
            0.0 0.0 0.5
  occopt 1 
  nband 576
  posocc 1.0 
  ecut 16. pawecutdg 40. 
  iscf 17
  ixc 1 
  nstep 500  
  toldfe 1.d-7
  prtwf 1 prteig 0        
  autoparal 1
  npfft 1  
  prtden 1
  diemac 12
  restartxf -2 7844

Output for Lanthanum-vacancy:

[...]
     iter   Etot(hartree)      deltaE(h)  residm     nres2    diffor    maxfor
TC-DFT STEP   1 - ELECTRONIC GROUND-STATE CALCULATION
 ETOT  1  -4098.2819035491    -4.098E+03 1.235E-02 7.423E+02 2.174E-02 2.174E-02
 ETOT  2  -4104.3240085500    -6.042E+00 7.568E-04 1.999E+03 6.940E-02 7.911E-02
 ETOT  3  -4102.9892571523     1.335E+00 3.055E-03 7.700E+02 1.327E-01 1.042E-01
 ETOT  4  -4101.2016739843     1.788E+00 2.688E-02 4.673E+02 8.845E-02 5.036E-02
 ETOT  5  -4101.3476928522    -1.460E-01 4.093E-04 2.559E+02 7.256E-02 3.730E-02
 ETOT  6  -4100.5144820433     8.332E-01 4.127E-02 1.562E+02 1.895E-01 1.961E-01
 ETOT  7  -4101.0961182080    -5.816E-01 5.164E-04 1.161E+02 1.794E-01 1.981E-02
 ETOT  8  -4101.0033055736     9.281E-02 4.133E-02 3.274E+02 4.715E-02 5.848E-02
 ETOT  9  -4101.0648967712    -6.159E-02 2.566E-04 9.307E+01 4.103E-02 2.679E-02
 ETOT 10  -4101.0619425350     2.954E-03 1.118E-04 1.133E+02 2.631E-02 2.528E-02
 ETOT 11  -4100.9559215853     1.060E-01 4.261E-03 2.427E+01 2.398E-02 2.176E-02
 ETOT 12  -4100.7490425652     2.069E-01 1.795E-02 9.152E+01 1.309E-01 1.387E-01
 ETOT 13  -4100.9891926111    -2.402E-01 4.167E-05 1.548E+01 1.184E-01 2.903E-02
 ETOT 14  -4100.9936519775    -4.459E-03 7.430E-05 1.470E+01 1.503E-02 2.154E-02
 ETOT 15  -4100.9819555767     1.170E-02 1.162E-03 8.080E+00 1.277E-02 2.357E-02
 ETOT 16  -4100.9870441375    -5.089E-03 2.329E-05 4.418E+00 1.144E-02 2.131E-02
 ETOT 17  -4100.9853275301     1.717E-03 7.944E-06 1.216E+00 5.424E-03 2.154E-02
 ETOT 18  -4100.9847143098     6.132E-04 5.611E-05 1.764E+00 8.585E-03 2.259E-02
 ETOT 19  -4100.9794790051     5.235E-03 8.378E-04 3.753E+00 4.485E-02 2.707E-02
 ETOT 20  -4100.9841056876    -4.627E-03 1.223E-04 8.308E-01 4.328E-02 2.310E-02
 ETOT 21  -4100.9906834742    -6.578E-03 2.006E-04 9.491E+00 8.930E-03 2.688E-02
 ETOT 22  -4100.9863019375     4.382E-03 2.220E-05 3.398E+00 8.029E-03 2.236E-02
 ETOT 23  -4100.9848909499     1.411E-03 7.638E-06 3.791E-01 5.991E-03 2.251E-02
 ETOT 24  -4100.9846512332     2.397E-04 1.533E-05 4.251E-01 2.188E-03 2.255E-02
 ETOT 25  -4100.9848515366    -2.003E-04 2.208E-05 1.449E-01 3.163E-03 2.141E-02
 ETOT 26  -4100.9848376556     1.388E-05 2.828E-05 6.628E-01 3.868E-03 2.194E-02
 ETOT 27  -4100.9849047911    -6.714E-05 5.647E-06 5.689E-02 4.098E-03 2.165E-02
 ETOT 28  -4100.9839945045     9.103E-04 5.185E-05 1.072E+00 5.943E-03 2.428E-02
[...]
ETOT  499  -4100.9742657388     1.861E-02 8.504E-04 1.041E+01 2.619E-02 2.381E-02
 ETOT  500  -4100.9853111663    -1.105E-02 8.393E-05 4.264E+00 2.311E-02 2.550E-02

 scprqt:  WARNING -
  nstep=  500 was not enough SCF cycles to converge;
  maximum energy difference=  1.105E-02 exceeds toldfe=  1.000E-07


 scprqt:  WARNING -
  posnstep=  100 was not enough SCF cycles to converge difference between
  etotal from electronic calculation and etotal from positronic calculation;
  diff=  4.101E+03 exceeds postoldfe=  1.000E-05
[...]

You may be curious as to why I’m using an older version of Abinit. This is due to constraints imposed by the HPC system I’m utilizing, which only supports Abinit v8 at present.

Your insights and suggestions would be greatly appreciated.

2

Dear …,

Your problem doesnt seem linked to TC-DFT, as you are experiencing convergence issue for the firs TC-DFT step (pure electronic relaxation). So you may try to help your SCF cycle to converge.
With this ld Abinit version, it’s complicated to help you.
But usual keywords are : diemix, diemac, npulayit, …
And also try to increase nline…

Good luck,
Marc

3

Dear Marc,

thanks for your answer.
I’ve been experimenting a lot since last month and have managed to obtain reasonable values for the LaVO3 system. However, my problem becomes even more challenging with a very similar system, EuTiO3. Here, I followed your tips as well and achieved convergence for a 2x2x2-bulk-supercell. However, the calculation becomes unstable after about 40 nsteps. If I use a 3x3x3-bulk-supercell, nothing works at all. Do you have any further tricks or suggestions for what I could do? Thanks for your help.

LG Matthias

Input 2x2x2_bulk:

# Bulk-System 
# 
ndtset          2       
positron1       0       
positron2       1       
getden2         1        
ixcpositron2    1       
ixc             1     
   
# atomic data

natom   40                                  
znucl   22 8 63                                #  Eu, Ti, O
ntypat  3                                      
typat   8*1 24*2 8*3                           
acell   7.81000 7.81000 7.81000 angstrom       
angdeg  90 90 90                               
xred                                          
     0.25000    0.25000    0.25000 #  1
     0.25000    0.25000    0.75000 #  2
     0.25000    0.75000    0.25000 #  3
     0.25000    0.75000    0.75000 #  4
     0.75000    0.25000    0.25000 #  5
     0.75000    0.25000    0.75000 #  6
     0.75000    0.75000    0.25000 #  7
     0.75000    0.75000    0.75000 #  8

     0.25000    0.25000    0.00000 #  9
     0.25000    0.25000    0.50000 # 10
     0.25000    0.75000    0.00000 # 11
     0.25000    0.75000    0.50000 # 12
     0.75000    0.25000    0.00000 # 13
     0.75000    0.25000    0.50000 # 14
     0.75000    0.75000    0.00000 # 15
     0.75000    0.75000    0.50000 # 16
     0.00000    0.25000    0.25000 # 17
     0.00000    0.25000    0.75000 # 18
     0.00000    0.75000    0.25000 # 19
     0.00000    0.75000    0.75000 # 20
     0.50000    0.25000    0.25000 # 21
     0.50000    0.25000    0.75000 # 22
     0.50000    0.75000    0.25000 # 23
     0.50000    0.75000    0.75000 # 24
     0.25000    0.00000    0.25000 # 25
     0.25000    0.00000    0.75000 # 26
     0.25000    0.50000    0.25000 # 27
     0.25000    0.50000    0.75000 # 28
     0.75000    0.00000    0.25000 # 29
     0.75000    0.00000    0.75000 # 30
     0.75000    0.50000    0.25000 # 31
     0.75000    0.50000    0.75000 # 32

     0.00000    0.00000    0.00000 # 33
     0.00000    0.00000    0.50000 # 34
     0.00000    0.50000    0.00000 # 35
     0.00000    0.50000    0.50000 # 36
     0.50000    0.00000    0.00000 # 37
     0.50000    0.00000    0.50000 # 38
     0.50000    0.50000    0.00000 # 39
     0.50000    0.50000    0.50000 # 40

chkprim 0        

# Abinit v9, we are using v8

# pp_dirpath "$HOME/local/paw"                                          
# pseudos "O.LDA_PW-JTH.xml, La.LDA_PW-JTH.xml, V.LDA_PW-JTH.xml"       

# 

kptopt  1               
kptopt2 1               
ngkpt   2 2 2           
nshiftk 1              
shiftk  0.5 0.5 0.5      
occopt  1              
fband   0.0            
posocc2 1               
# 

ecut            20.3    
pawecutdg       52.0    
iscf            17     
nstep           500     
diemac          12      
tolvrs          1.d-7   
nline           5      
 
# 

prtwf   0 
prteig  0 
prtden  1 
optforces 0 
optstress 0 
autoparal 1

Output 2x2x2_bulk:

    iter   Etot(hartree)      deltaE(h)  residm     nres2
 ETOT  1  -1629.7226588331    -1.630E+03 1.323E-02 5.858E+02
 ETOT  2  -1659.3617953137    -2.964E+01 6.577E-03 1.096E+04
 ETOT  3  -1630.2745662014     2.909E+01 7.312E-02 2.429E+02
 ETOT  4  -1632.3241633505    -2.050E+00 1.692E-03 2.160E+02
 ETOT  5  -1632.1952851653     1.289E-01 6.832E-04 4.900E+01
 ETOT  6  -1632.2164978400    -2.121E-02 3.354E-04 7.888E+01
 ETOT  7  -1632.1525966941     6.390E-02 1.791E-04 2.131E+01
 ETOT  8  -1632.1397835318     1.281E-02 2.282E-05 1.112E+01
 ETOT  9  -1632.1334887814     6.295E-03 1.163E-05 7.468E+00
 [...]
 ETOT 21  -1632.1312724730    -1.708E-04 3.000E-07 1.343E-04
 ETOT 22  -1632.1314117096    -1.392E-04 6.593E-07 3.404E-04
 ETOT 23  -1632.1315305416    -1.188E-04 2.787E-07 3.945E-04
 ETOT 24  -1632.1316313657    -1.008E-04 5.579E-07 5.903E-04
 ETOT 25  -1632.1317185103    -8.714E-05 2.335E-07 6.752E-04
 ETOT 26  -1632.1317951891    -7.668E-05 4.568E-07 1.361E-03
 ETOT 27  -1632.1318614524    -6.626E-05 1.921E-07 9.493E-04
 ETOT 28  -1632.1319205949    -5.914E-05 3.988E-07 1.115E-03
 ETOT 29  -1632.1319740629    -5.347E-05 1.566E-07 1.197E-03
 ETOT 30  -1632.1320271720    -5.311E-05 3.569E-07 1.427E-03
 ETOT 31  -1632.1320704834    -4.331E-05 1.174E-07 1.835E-03
 ETOT 32  -1632.1321074385    -3.696E-05 2.688E-07 1.930E-03
 ETOT 33  -1632.1321419945    -3.456E-05 9.346E-08 1.696E-03
 ETOT 34  -1632.1321935757    -5.158E-05 2.668E-07 4.207E-03
 ETOT 35  -1632.1322046056    -1.103E-05 6.547E-08 2.295E-03
 ETOT 36  -1632.1322213375    -1.673E-05 1.093E-07 4.190E-03
 ETOT 37  -1632.1322518528    -3.052E-05 8.669E-08 9.128E-04
 ETOT 38  -1632.1322744957    -2.264E-05 1.385E-07 1.303E-03
 ETOT 39  -1632.1323052087    -3.071E-05 8.403E-08 3.386E-03
 ETOT 40  -1632.1323215026    -1.629E-05 1.203E-07 3.226E-03
 ETOT 41  -1632.1323239928    -2.490E-06 4.362E-08 1.560E-03
 ETOT 42  -1632.1323392810    -1.529E-05 6.630E-08 1.364E-03
 ETOT 43  -1632.1323583135    -1.903E-05 1.328E-07 3.578E-04
 ETOT 44  -1632.1323861878    -2.787E-05 5.886E-08 1.393E-03
 ETOT 45  -1632.1323911288    -4.941E-06 1.035E-07 1.028E-03
 ETOT 46  -1632.1323918279    -6.991E-07 6.174E-08 2.279E-03
 ETOT 47  -1632.1324071149    -1.529E-05 4.105E-08 1.929E-03
 ETOT 48  -1632.1324295628    -2.245E-05 1.285E-07 4.101E-03
 ETOT 49  -1632.1324397274    -1.016E-05 7.173E-08 3.185E-03
 ETOT 50  -1632.1324428524    -3.125E-06 5.288E-08 3.561E-03
[...] 
ETOT  182  -1632.1329076868    -6.514E-05 3.346E-09 2.539E-06
 ETOT  183  -1632.1325978357     3.099E-04 1.461E-09 1.217E-06
 ETOT  184  -1632.1318434465     7.544E-04 1.758E-07 9.507E-07
 ETOT  185  -1632.1323429752    -4.995E-04 2.347E-08 5.319E-07
 ETOT  186  -1632.1324981230    -1.551E-04 1.463E-09 1.175E-06
 ETOT  187  -1632.1326430248    -1.449E-04 3.336E-09 1.866E-06
 ETOT  188  -1632.1320874474     5.556E-04 1.684E-09 1.023E-06
 ETOT  189  -1632.1316160059     4.714E-04 6.361E-09 1.101E-06
 ETOT  190  -1632.1323219099    -7.059E-04 1.205E-09 1.891E-07
 ETOT  191  -1632.1323120308     9.879E-06 1.605E-09 1.635E-07
 ETOT  192  -1632.1322282130     8.382E-05 9.028E-10 1.349E-06
 ETOT  193  -1632.1323926214    -1.644E-04 1.205E-09 2.484E-08

 At SCF step  193       nres2   =  2.48E-08 < tolvrs=  1.00E-07 =>converged.
[...]
== DATASET  2 ==================================================================
    iter   Etot(hartree)      deltaE(h)  residm     nres2
 ETOT  1  -1632.3624795359    -1.632E+03 1.342E+00 2.393E-02
 ETOT  2  -1632.4216230489    -5.914E-02 1.373E+00 5.544E-03
 ETOT  3  -1632.4332420418    -1.162E-02 9.084E-01 2.135E-04
 ETOT  4  -1632.4495151529    -1.627E-02 7.698E-01 2.074E-03
 ETOT  5  -1632.4780266619    -2.851E-02 5.472E-01 2.475E-03
 ETOT  6  -1632.4939577189    -1.593E-02 6.210E-01 2.017E-03
 ETOT  7  -1632.5019264457    -7.969E-03 1.626E-01 2.447E-03
 ETOT  8  -1632.5065622583    -4.636E-03 4.529E-01 4.447E-03
 ETOT  9  -1632.5089393612    -2.377E-03 1.147E-01 8.884E-03
 ETOT 10  -1632.5088086706     1.307E-04 2.078E-01 3.789E-04
 ETOT 11  -1632.5092731959    -4.645E-04 7.996E-02 1.560E-04
 ETOT 12  -1632.5095104291    -2.372E-04 2.538E-01 9.533E-04
 ETOT 13  -1632.5096298817    -1.195E-04 9.546E-02 1.031E-03
 ETOT 14  -1632.5096887224    -5.884E-05 1.396E-01 4.860E-06
 ETOT 15  -1632.5097205129    -3.179E-05 4.146E-02 4.370E-07
 ETOT 16  -1632.5097373411    -1.683E-05 6.462E-02 7.053E-08

 At SCF step   16       nres2   =  7.05E-08 < tolvrs=  1.00E-07 =>converged.
[...]
Calculation completed.
.Delivered   0 WARNINGs and   0 COMMENTs to log file.
+Overall time at end (sec) : cpu=      49402.9  wall=      49697.3

Input 3x3x3_bulk: only changed the section about atomic data

Output 3x3x3_bulk:

     iter   Etot(hartree)      deltaE(h)  residm     nres2
 ETOT  1  -5499.9192637656    -5.500E+03 1.414E-02 2.807E+03
 ETOT  2  -5517.3482153610    -1.743E+01 3.780E-04 1.098E+04
 ETOT  3  -5516.1810235434     1.167E+00 9.227E-05 9.192E+03
 ETOT  4  -5516.7588243542    -5.778E-01 5.232E-04 2.341E+04
 ETOT  5  -5516.6609054118     9.792E-02 1.026E-04 2.411E+04
 ETOT  6  -5517.7534041979    -1.092E+00 8.783E-05 2.453E+04
 ETOT  7  -5551.5531752850    -3.380E+01 2.648E-02 2.476E+04
 ETOT  8  -5580.3929969152    -2.884E+01 3.940E-02 2.906E+04
 ETOT  9  -5649.2037911066    -6.881E+01 7.770E-02 4.134E+04
 ETOT 10  -5674.4971210566    -2.529E+01 2.660E-02 4.393E+04
 ETOT 11  -5588.6112171685     8.589E+01 1.242E-01 3.746E+04
 ETOT 12  -5654.7288119736    -6.612E+01 5.628E-02 4.088E+04
 ETOT 13  -5556.9607078104     9.777E+01 4.901E-01 2.852E+04
 ETOT 14  -5526.2556198923     3.071E+01 8.930E-02 1.840E+04
 ETOT 15  -5553.5660467611    -2.731E+01 2.878E-02 2.503E+04
 ETOT 16  -5550.9919474729     2.574E+00 8.287E-03 2.274E+04
 ETOT 17  -5526.2501728454     2.474E+01 7.395E-03 1.887E+04
 ETOT 18  -5538.7242010732    -1.247E+01 2.115E-03 2.159E+04
 ETOT 19  -5525.8349876562     1.289E+01 1.370E-02 2.348E+04
 ETOT 20  -5522.4226928819     3.412E+00 2.657E-03 2.350E+04
 ETOT 21  -5522.9215838157    -4.989E-01 3.421E-03 2.360E+04
 ETOT 22  -5577.4686407232    -5.455E+01 2.746E-01 4.074E+04
 ETOT 23  -5508.0433522153     6.943E+01 1.287E-01 2.179E+04
 ETOT 24  -5545.0178813074    -3.697E+01 2.649E-02 2.800E+04
 ETOT 25  -5556.1100987819    -1.109E+01 6.960E-03 3.044E+04
 ETOT 26  -5555.8726612125     2.374E-01 7.494E-03 3.043E+04
 ETOT 27  -5529.0630987991     2.681E+01 7.416E-02 3.115E+04
 ETOT 28  -5507.1987145257     2.186E+01 3.824E-02 1.235E+04
 ETOT 29  -5521.0084776321    -1.381E+01 4.743E-03 1.044E+04
 ETOT 30  -5522.8845850278    -1.876E+00 4.589E-03 2.117E+04
 ETOT 31  -5517.3736319652     5.511E+00 2.017E-04 1.985E+04
 ETOT 32  -5525.6394672745    -8.266E+00 2.660E-02 2.176E+04
 ETOT 33  -5527.8489088042    -2.209E+00 3.387E-04 2.202E+04
 ETOT 34  -5528.7035837204    -8.547E-01 3.121E-04 2.095E+04
 ETOT 35  -5530.1868437055    -1.483E+00 6.380E-03 2.341E+04
 ETOT 36  -5524.8899850202     5.297E+00 9.908E-03 1.972E+04
 ETOT 37  -5527.5847897816    -2.695E+00 2.842E-03 2.289E+04
4

Hi,
You could try to help the eigensolver (not warranty however).
1- Select “LOBPCG” solver (wfoptalg=114),
2-increase line (nline=8),
3-use tolwfr stopping criterion (e.g. tolwfr=1.d-10), or tolwfr_diago simultaneously with solvers…

Marc

5

Hey,

I’ve been experimenting a lot since then. Although I managed to achieve convergence in the Titanium-Vacancy system by increasing nline and npulayit, I haven’t been able to do the same for a Europium-Vacancy system. I have now minimized the size of the supercell from 3x3x3 to 2x2x2, which works. However, the results are not very accurate as the cell is too small for a proper relaxation (natom=40). Nonetheless, it’s better than nothing.

wfoptalg=114 was always set automatically. Changing the convergence criterion didn’t help either. The cluster is now running ABINITv9.10.5, but tolwfr_diago is only available from v9.11.3 onwards.

Since the 2x2x2 system converges, the problem must definitely be related to the size of the supercell. Do you have any ideas about this?

6

Hi Marc,

I hope I may trouble you again…

I have noticed that the POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS converges without any problems. Only the ELECTRONIC GROUND-STATE CALCULATION and ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON do not. Maybe you or someone else has some ideas about this…

7

Hi Gratuit,

In the case of relaxation calculations, I prefer to use the toldff rather than tolvrs or toldfe. This results in longer calculation than usual but better convergence.
And please consider to set postodff also.

Trung