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.