Electric field with PAW does not converge
Posted: Thu Oct 16, 2014 1:27 pm
Dear All,
I am attempting to run a calculation of cubic perovskite BaTiO3 in a finite electric field (latest 7.8.2 version). I run the calculation in two steps as per the tutorial first a calculation with berryopt -1 then berryopt 4 for the case of finite electric field. The input file is below and converges well when I use norm-conserving HGH pseudos, but fails to converge for either LDA or PBE PAW potentials.
The input file is:
#Definition of the unit cell
acell 3*1.0 # This is equivalent to 10.18 10.18 10.18
rprim 7.48494946235727E+00 -8.88264036738449E-03 -8.85778459431047E-03
1.21503327618304E-02 7.48494487135946E+00 -8.85778459431047E-03
1.21503327618304E-02 1.21162376506412E-02 7.48494030593899E+00
#Definition of the atom types
ntypat 3 # There is only one type of atom
znucl 56 22 8 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
#Definition of the atoms
natom 5 # There are two atoms
typat 1 2 3 3 3 # They both are of type 1, that is, Silicon.
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
0.000046759387 0.000046759387 0.000046759387
0.490710702514 0.490710702514 0.490710702514
0.510846952654 0.510846952654 0.015848667792
0.015848667792 0.510846952654 0.510846952654
0.510846952654 0.015848667792 0.510846952654
#Grid definitions
paral_kgb 0
pawecutdg 50.
nbdbuf 0
ecut 20.
ecutsm 0.5
#SCF cycle parameters
tolvrs 1.0d-10
nstep 60
#K-points and sym
kptopt 1
symmorphi 0
nsym 0
occopt 1
ngkpt 6 6 6
nshiftk 1
# shiftk 0.5 0.5 0.5
#Polarization and electric field
ndtset 2
jdtset 11
21
nband11 30
nband21 20
berryopt11 -1 rfdir11 1 1 1
berryopt21 4 efield21 0.0001 0.0001 0.0001 getwfk21 11
---
I have run this calculation with HGH pseudos where the .files file is:
BaTiO3.in
BaTiO3.out
BaTiO3_i
BaTiO3_o
BaTiO3_tmp
/home/david/Programs/ABINIT/Pseudos/LDA_HGH/56ba.10.hgh
/home/david/Programs/ABINIT/Pseudos/LDA_HGH/22ti.12.hgh
/home/david/Programs/ABINIT/Pseudos/LDA_HGH/8o.6.hgh
The energy convergence for the finite field calculation looks like:
ETOT 1 -131.95905135155 -1.320E+02 1.264E+08 8.006E+02
ETOT 2 -131.90352561804 5.553E-02 1.026E+07 1.151E+03
ETOT 3 -132.04694787176 -1.434E-01 7.548E+04 2.134E+01
ETOT 4 -132.05199325504 -5.045E-03 5.123E+04 8.804E+00
ETOT 5 -132.05272027456 -7.270E-04 1.479E+02 7.297E+00
ETOT 6 -132.05345580480 -7.355E-04 1.972E+01 1.159E+00
ETOT 7 -132.05337135492 8.445E-05 1.572E+00 2.242E+00
ETOT 8 -132.05348470910 -1.134E-04 5.473E-02 9.222E-01
ETOT 9 -132.05357456780 -8.986E-05 8.404E-04 1.237E-01
ETOT 10 -132.05359054584 -1.598E-05 6.254E-06 5.779E-03
ETOT 11 -132.05359203164 -1.486E-06 1.163E-06 3.806E-03
ETOT 12 -132.05359259337 -5.617E-07 3.042E-07 7.004E-04
ETOT 13 -132.05359261814 -2.477E-08 3.578E-07 8.075E-04
ETOT 14 -132.05359275593 -1.378E-07 1.601E-07 5.279E-05
ETOT 15 -132.05359277517 -1.924E-08 1.870E-07 2.656E-05
ETOT 16 -132.05359278519 -1.002E-08 1.316E-07 3.379E-06
ETOT 17 -132.05359278710 -1.914E-09 1.344E-07 4.490E-06
ETOT 18 -132.05359278880 -1.695E-09 1.274E-07 7.337E-07
ETOT 19 -132.05359278936 -5.657E-10 1.283E-07 1.545E-07
ETOT 20 -132.05359278958 -2.150E-10 1.272E-07 1.255E-07
ETOT 21 -132.05359278967 -8.905E-11 1.276E-07 3.081E-07
ETOT 22 -132.05359278972 -5.005E-11 1.274E-07 2.070E-07
ETOT 23 -132.05359278973 -7.191E-12 1.275E-07 3.602E-07
ETOT 24 -132.05359278974 -1.245E-11 1.275E-07 2.984E-07
ETOT 25 -132.05359278976 -1.702E-11 1.276E-07 1.149E-07
ETOT 26 -132.05359278972 3.701E-11 1.276E-07 2.933E-07
ETOT 27 -132.05359278974 -1.955E-11 1.276E-07 1.919E-07
ETOT 28 -132.05359278976 -2.515E-11 1.277E-07 6.243E-08
ETOT 29 -132.05359278976 1.705E-13 1.277E-07 7.279E-08
ETOT 30 -132.05359278976 7.674E-13 1.277E-07 1.107E-07
However, if I use PAW with a .files:
BaTiO3.in
BaTiO3.out
BaTiO3_i
BaTiO3_o
BaTiO3_tmp
/home/david/Programs/ABINIT/PAW/LDA_PW_JTH/Ba.LDA_PW-JTH.xml
/home/david/Programs/ABINIT/PAW/LDA_PW_JTH/Ti.LDA_PW-JTH.xml
/home/david/Programs/ABINIT/PAW/LDA_PW_JTH/O.LDA_PW-JTH.xml
In this case the convergence is never achieved for the finite field case as below:
ETOT 1 -133.51808877219 -1.335E+02 2.027E+05 6.163E+00
ETOT 2 -133.52473157185 -6.643E-03 7.118E+00 9.366E+00
ETOT 3 -133.50895268021 1.578E-02 6.828E-01 6.098E-01
ETOT 4 -133.50943337791 -4.807E-04 1.906E-01 1.099E-01
ETOT 5 -133.50931674399 1.166E-04 6.862E-02 6.509E-02
ETOT 6 -133.50898665253 3.301E-04 2.047E-02 4.229E-03
ETOT 7 -133.50891766749 6.899E-05 1.587E-02 3.990E-04
ETOT 8 -133.50918541504 -2.677E-04 2.918E-03 3.653E-04
ETOT 9 -133.50917242038 1.299E-05 6.107E-03 2.619E-04
ETOT 10 -133.50873499631 4.374E-04 1.383E-02 7.473E-04
ETOT 11 -133.50911141865 -3.764E-04 1.022E-02 1.332E-04
ETOT 12 -133.50913452968 -2.311E-05 9.061E-03 1.628E-05
ETOT 13 -133.50915196808 -1.744E-05 1.174E-02 1.084E-05
ETOT 14 -133.50920602029 -5.405E-05 7.601E-03 3.938E-05
ETOT 15 -133.50913462834 7.139E-05 5.091E-03 3.187E-05
ETOT 16 -133.50829220336 8.424E-04 1.570E-02 2.754E-03
ETOT 17 -133.50874542848 -4.532E-04 2.042E-02 2.135E-05
ETOT 18 -133.50869665413 4.877E-05 8.919E-03 2.030E-04
ETOT 19 -133.50882329615 -1.266E-04 9.436E-03 2.311E-05
ETOT 20 -133.50911665952 -2.934E-04 6.567E-03 1.899E-05
ETOT 21 -133.50893632783 1.803E-04 1.749E-02 1.028E-04
ETOT 22 -133.50902918109 -9.285E-05 1.763E-02 3.238E-05
ETOT 23 -133.50918362566 -1.544E-04 6.888E-03 2.599E-05
ETOT 24 -133.50919227394 -8.648E-06 1.215E-02 1.525E-05
ETOT 25 -133.50891030694 2.820E-04 6.612E-03 3.204E-04
ETOT 26 -133.50911240090 -2.021E-04 1.309E-02 5.831E-05
ETOT 27 -133.50910567770 6.723E-06 6.719E-03 1.218E-05
ETOT 28 -133.50879731791 3.084E-04 1.628E-02 7.156E-04
ETOT 29 -133.50889774000 -1.004E-04 9.074E-03 3.622E-05
ETOT 30 -133.50907638150 -1.786E-04 1.786E-02 3.412E-05
ETOT 31 -133.50910604413 -2.966E-05 7.235E-03 1.807E-05
ETOT 32 -133.50904306076 6.298E-05 1.331E-02 2.955E-05
ETOT 33 -133.50852907296 5.140E-04 2.480E-02 4.952E-04
ETOT 34 -133.50873782657 -2.088E-04 1.020E-02 2.235E-05
ETOT 35 -133.50872702915 1.080E-05 1.001E-02 2.165E-04
ETOT 36 -133.50906587921 -3.389E-04 1.548E-02 1.579E-05
ETOT 37 -133.50867302356 3.929E-04 1.657E-02 5.020E-04
ETOT 38 -133.50895038209 -2.774E-04 9.188E-03 9.924E-05
ETOT 39 -133.50895730360 -6.922E-06 1.409E-02 1.493E-05
ETOT 40 -133.50898537018 -2.807E-05 9.484E-03 2.259E-04
ETOT 41 -133.50909240027 -1.070E-04 7.599E-03 8.296E-06
ETOT 42 -133.50906011723 3.228E-05 1.335E-02 1.056E-05
ETOT 43 -133.50918720657 -1.271E-04 1.137E-02 3.838E-06
ETOT 44 -133.50879356812 3.936E-04 2.668E-02 2.018E-04
ETOT 45 -133.50921273663 -4.192E-04 4.335E-03 9.461E-05
ETOT 46 -133.50888578309 3.270E-04 1.027E-02 4.023E-05
ETOT 47 -133.50919343467 -3.077E-04 9.487E-03 7.094E-06
ETOT 48 -133.50876928432 4.242E-04 1.199E-02 3.956E-04
ETOT 49 -133.50900162375 -2.323E-04 6.834E-03 6.492E-05
ETOT 50 -133.50914517658 -1.436E-04 8.413E-03 6.596E-06
ETOT 51 -133.50867299643 4.722E-04 1.370E-02 7.212E-04
ETOT 52 -133.50908904491 -4.160E-04 6.116E-03 1.211E-05
ETOT 53 -133.50917767559 -8.863E-05 1.194E-02 1.713E-05
ETOT 54 -133.50917734457 3.310E-07 5.341E-03 2.204E-05
ETOT 55 -133.50906866680 1.087E-04 1.070E-02 1.838E-05
ETOT 56 -133.50910004009 -3.137E-05 7.396E-03 5.354E-06
ETOT 57 -133.50889863626 2.014E-04 1.133E-02 1.599E-04
ETOT 58 -133.50902864384 -1.300E-04 1.451E-02 2.965E-06
ETOT 59 -133.50900598698 2.266E-05 6.167E-03 2.018E-04
ETOT 60 -133.50912386003 -1.179E-04 8.319E-03 5.910E-06
I've tried increasing ecut and pawecutdg as well as changing the mixing to iscf 7. However, none of these methods help. Any hints would be much appreciated.
David.
I am attempting to run a calculation of cubic perovskite BaTiO3 in a finite electric field (latest 7.8.2 version). I run the calculation in two steps as per the tutorial first a calculation with berryopt -1 then berryopt 4 for the case of finite electric field. The input file is below and converges well when I use norm-conserving HGH pseudos, but fails to converge for either LDA or PBE PAW potentials.
The input file is:
#Definition of the unit cell
acell 3*1.0 # This is equivalent to 10.18 10.18 10.18
rprim 7.48494946235727E+00 -8.88264036738449E-03 -8.85778459431047E-03
1.21503327618304E-02 7.48494487135946E+00 -8.85778459431047E-03
1.21503327618304E-02 1.21162376506412E-02 7.48494030593899E+00
#Definition of the atom types
ntypat 3 # There is only one type of atom
znucl 56 22 8 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
#Definition of the atoms
natom 5 # There are two atoms
typat 1 2 3 3 3 # They both are of type 1, that is, Silicon.
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
0.000046759387 0.000046759387 0.000046759387
0.490710702514 0.490710702514 0.490710702514
0.510846952654 0.510846952654 0.015848667792
0.015848667792 0.510846952654 0.510846952654
0.510846952654 0.015848667792 0.510846952654
#Grid definitions
paral_kgb 0
pawecutdg 50.
nbdbuf 0
ecut 20.
ecutsm 0.5
#SCF cycle parameters
tolvrs 1.0d-10
nstep 60
#K-points and sym
kptopt 1
symmorphi 0
nsym 0
occopt 1
ngkpt 6 6 6
nshiftk 1
# shiftk 0.5 0.5 0.5
#Polarization and electric field
ndtset 2
jdtset 11
21
nband11 30
nband21 20
berryopt11 -1 rfdir11 1 1 1
berryopt21 4 efield21 0.0001 0.0001 0.0001 getwfk21 11
---
I have run this calculation with HGH pseudos where the .files file is:
BaTiO3.in
BaTiO3.out
BaTiO3_i
BaTiO3_o
BaTiO3_tmp
/home/david/Programs/ABINIT/Pseudos/LDA_HGH/56ba.10.hgh
/home/david/Programs/ABINIT/Pseudos/LDA_HGH/22ti.12.hgh
/home/david/Programs/ABINIT/Pseudos/LDA_HGH/8o.6.hgh
The energy convergence for the finite field calculation looks like:
ETOT 1 -131.95905135155 -1.320E+02 1.264E+08 8.006E+02
ETOT 2 -131.90352561804 5.553E-02 1.026E+07 1.151E+03
ETOT 3 -132.04694787176 -1.434E-01 7.548E+04 2.134E+01
ETOT 4 -132.05199325504 -5.045E-03 5.123E+04 8.804E+00
ETOT 5 -132.05272027456 -7.270E-04 1.479E+02 7.297E+00
ETOT 6 -132.05345580480 -7.355E-04 1.972E+01 1.159E+00
ETOT 7 -132.05337135492 8.445E-05 1.572E+00 2.242E+00
ETOT 8 -132.05348470910 -1.134E-04 5.473E-02 9.222E-01
ETOT 9 -132.05357456780 -8.986E-05 8.404E-04 1.237E-01
ETOT 10 -132.05359054584 -1.598E-05 6.254E-06 5.779E-03
ETOT 11 -132.05359203164 -1.486E-06 1.163E-06 3.806E-03
ETOT 12 -132.05359259337 -5.617E-07 3.042E-07 7.004E-04
ETOT 13 -132.05359261814 -2.477E-08 3.578E-07 8.075E-04
ETOT 14 -132.05359275593 -1.378E-07 1.601E-07 5.279E-05
ETOT 15 -132.05359277517 -1.924E-08 1.870E-07 2.656E-05
ETOT 16 -132.05359278519 -1.002E-08 1.316E-07 3.379E-06
ETOT 17 -132.05359278710 -1.914E-09 1.344E-07 4.490E-06
ETOT 18 -132.05359278880 -1.695E-09 1.274E-07 7.337E-07
ETOT 19 -132.05359278936 -5.657E-10 1.283E-07 1.545E-07
ETOT 20 -132.05359278958 -2.150E-10 1.272E-07 1.255E-07
ETOT 21 -132.05359278967 -8.905E-11 1.276E-07 3.081E-07
ETOT 22 -132.05359278972 -5.005E-11 1.274E-07 2.070E-07
ETOT 23 -132.05359278973 -7.191E-12 1.275E-07 3.602E-07
ETOT 24 -132.05359278974 -1.245E-11 1.275E-07 2.984E-07
ETOT 25 -132.05359278976 -1.702E-11 1.276E-07 1.149E-07
ETOT 26 -132.05359278972 3.701E-11 1.276E-07 2.933E-07
ETOT 27 -132.05359278974 -1.955E-11 1.276E-07 1.919E-07
ETOT 28 -132.05359278976 -2.515E-11 1.277E-07 6.243E-08
ETOT 29 -132.05359278976 1.705E-13 1.277E-07 7.279E-08
ETOT 30 -132.05359278976 7.674E-13 1.277E-07 1.107E-07
However, if I use PAW with a .files:
BaTiO3.in
BaTiO3.out
BaTiO3_i
BaTiO3_o
BaTiO3_tmp
/home/david/Programs/ABINIT/PAW/LDA_PW_JTH/Ba.LDA_PW-JTH.xml
/home/david/Programs/ABINIT/PAW/LDA_PW_JTH/Ti.LDA_PW-JTH.xml
/home/david/Programs/ABINIT/PAW/LDA_PW_JTH/O.LDA_PW-JTH.xml
In this case the convergence is never achieved for the finite field case as below:
ETOT 1 -133.51808877219 -1.335E+02 2.027E+05 6.163E+00
ETOT 2 -133.52473157185 -6.643E-03 7.118E+00 9.366E+00
ETOT 3 -133.50895268021 1.578E-02 6.828E-01 6.098E-01
ETOT 4 -133.50943337791 -4.807E-04 1.906E-01 1.099E-01
ETOT 5 -133.50931674399 1.166E-04 6.862E-02 6.509E-02
ETOT 6 -133.50898665253 3.301E-04 2.047E-02 4.229E-03
ETOT 7 -133.50891766749 6.899E-05 1.587E-02 3.990E-04
ETOT 8 -133.50918541504 -2.677E-04 2.918E-03 3.653E-04
ETOT 9 -133.50917242038 1.299E-05 6.107E-03 2.619E-04
ETOT 10 -133.50873499631 4.374E-04 1.383E-02 7.473E-04
ETOT 11 -133.50911141865 -3.764E-04 1.022E-02 1.332E-04
ETOT 12 -133.50913452968 -2.311E-05 9.061E-03 1.628E-05
ETOT 13 -133.50915196808 -1.744E-05 1.174E-02 1.084E-05
ETOT 14 -133.50920602029 -5.405E-05 7.601E-03 3.938E-05
ETOT 15 -133.50913462834 7.139E-05 5.091E-03 3.187E-05
ETOT 16 -133.50829220336 8.424E-04 1.570E-02 2.754E-03
ETOT 17 -133.50874542848 -4.532E-04 2.042E-02 2.135E-05
ETOT 18 -133.50869665413 4.877E-05 8.919E-03 2.030E-04
ETOT 19 -133.50882329615 -1.266E-04 9.436E-03 2.311E-05
ETOT 20 -133.50911665952 -2.934E-04 6.567E-03 1.899E-05
ETOT 21 -133.50893632783 1.803E-04 1.749E-02 1.028E-04
ETOT 22 -133.50902918109 -9.285E-05 1.763E-02 3.238E-05
ETOT 23 -133.50918362566 -1.544E-04 6.888E-03 2.599E-05
ETOT 24 -133.50919227394 -8.648E-06 1.215E-02 1.525E-05
ETOT 25 -133.50891030694 2.820E-04 6.612E-03 3.204E-04
ETOT 26 -133.50911240090 -2.021E-04 1.309E-02 5.831E-05
ETOT 27 -133.50910567770 6.723E-06 6.719E-03 1.218E-05
ETOT 28 -133.50879731791 3.084E-04 1.628E-02 7.156E-04
ETOT 29 -133.50889774000 -1.004E-04 9.074E-03 3.622E-05
ETOT 30 -133.50907638150 -1.786E-04 1.786E-02 3.412E-05
ETOT 31 -133.50910604413 -2.966E-05 7.235E-03 1.807E-05
ETOT 32 -133.50904306076 6.298E-05 1.331E-02 2.955E-05
ETOT 33 -133.50852907296 5.140E-04 2.480E-02 4.952E-04
ETOT 34 -133.50873782657 -2.088E-04 1.020E-02 2.235E-05
ETOT 35 -133.50872702915 1.080E-05 1.001E-02 2.165E-04
ETOT 36 -133.50906587921 -3.389E-04 1.548E-02 1.579E-05
ETOT 37 -133.50867302356 3.929E-04 1.657E-02 5.020E-04
ETOT 38 -133.50895038209 -2.774E-04 9.188E-03 9.924E-05
ETOT 39 -133.50895730360 -6.922E-06 1.409E-02 1.493E-05
ETOT 40 -133.50898537018 -2.807E-05 9.484E-03 2.259E-04
ETOT 41 -133.50909240027 -1.070E-04 7.599E-03 8.296E-06
ETOT 42 -133.50906011723 3.228E-05 1.335E-02 1.056E-05
ETOT 43 -133.50918720657 -1.271E-04 1.137E-02 3.838E-06
ETOT 44 -133.50879356812 3.936E-04 2.668E-02 2.018E-04
ETOT 45 -133.50921273663 -4.192E-04 4.335E-03 9.461E-05
ETOT 46 -133.50888578309 3.270E-04 1.027E-02 4.023E-05
ETOT 47 -133.50919343467 -3.077E-04 9.487E-03 7.094E-06
ETOT 48 -133.50876928432 4.242E-04 1.199E-02 3.956E-04
ETOT 49 -133.50900162375 -2.323E-04 6.834E-03 6.492E-05
ETOT 50 -133.50914517658 -1.436E-04 8.413E-03 6.596E-06
ETOT 51 -133.50867299643 4.722E-04 1.370E-02 7.212E-04
ETOT 52 -133.50908904491 -4.160E-04 6.116E-03 1.211E-05
ETOT 53 -133.50917767559 -8.863E-05 1.194E-02 1.713E-05
ETOT 54 -133.50917734457 3.310E-07 5.341E-03 2.204E-05
ETOT 55 -133.50906866680 1.087E-04 1.070E-02 1.838E-05
ETOT 56 -133.50910004009 -3.137E-05 7.396E-03 5.354E-06
ETOT 57 -133.50889863626 2.014E-04 1.133E-02 1.599E-04
ETOT 58 -133.50902864384 -1.300E-04 1.451E-02 2.965E-06
ETOT 59 -133.50900598698 2.266E-05 6.167E-03 2.018E-04
ETOT 60 -133.50912386003 -1.179E-04 8.319E-03 5.910E-06
I've tried increasing ecut and pawecutdg as well as changing the mixing to iscf 7. However, none of these methods help. Any hints would be much appreciated.
David.