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Hi<br>
<br>
Thanks Stefano for your reply regarding the charged<br>
cluster relaxation.<br>
<br>
I now have a problem with structural relaxation <br>
of a cluster in the presence of electric fields as well.<br>
For electric field in one direction the rlaxations takes place <br>
nicely, but if I reverse the field the relaxation "converges"<br>
prematurely when nothing has actually converged, except<br>
the "new trust radius". Below is the relevant excerpt from the<br>
output file:<br>
<br>
- - - - - -<br>
- - - - - - <br>
<br>
! total
energy
= -333.72126191 ryd<br>
estimated scf accuracy < 0.00000001 ryd<br>
<br>
band energy
sum
= -76.44745596 ryd<br>
one-electron contribution = -907.39503374 ryd<br>
hartree contribution = 445.49262839 ryd<br>
xc
contribution
= -46.19803489 ryd<br>
ewald contribution = 171.58360056 ryd<br>
electric field correction = 2.79557778 ryd<br>
correction for metals = 0.00000000 ryd<br>
<br>
convergence has been achieved<br>
<br>
Forces acting on atoms (Ry/au):<br>
<br>
atom 1 type 1
force = 0.00000000
0.00000000 0.00000000<br>
atom 2 type 1
force = 0.00000000
0.00000000 0.00000000<br>
atom 3 type 1
force = 0.00000000
0.00000000 0.00000000<br>
atom 4 type 2
force = 0.00000000
0.00000000 0.00000000<br>
atom 5 type 2
force = 0.00000000
0.00000000 0.00000000<br>
atom 6 type 3
force = -0.23800154
0.00299140 0.00514244<br>
atom 7 type 3
force = -0.23517359
-0.00315217 -0.00557059<br>
<br>
Total force =
0.334705 Total SCF correction
= 0.000274<br>
<br>
number of scf cycles = 3<br>
number of bfgs steps = 1<br>
<br>
energy
old
= -343.2789722890 ryd<br>
energy
new
= -333.7212619063 ryd<br>
<br>
CASE: energy_new > energy_old<br>
<br>
new trust
radius
= 0.0000000000 bohr<br clear="all">
<br>
bfgs converged in 3 scf cycles and 1 bfgs steps<br>
<br>
Final
energy
= -343.2789722890 ryd<br>
<br>
Saving the approximate inverse hessian<br>
<br>
CELL_PARAMETERS (alat)<br>
1.000000000 0.000000000 0.000000000<br>
0.000000000 1.000000000 0.000000000<br>
0.000000000 0.000000000 1.000000000<br>
ATOMIC_POSITIONS (bohr)<br>
- - - - - - -<br>
- - - - - - - <br>
<br>
Writing file WS3.pun for program phonon<br>
- - - - - - -<br>
- - - - - - -<br>
******************************<wbr>******************************<wbr>*********<br>
<br>
The input file for a test efield:<br>
<br>
<br>
&control<br>
calculation='relax'<br>
restart_mode='from_scratch',<br>
prefix='WS3',<br>
pseudo_dir = '/export/joydeep/PWSCF/pseudi',<br>
outdir='/export/joydeep/PWSCF<wbr>/Mo2S3_H2onMo_efield/tmp',<br>
tefield= .TRUE.<br>
/<br>
&system<br>
ibrav=0, nat=7, ntyp=3,<br>
occupations='smearing', smearing='methfessel-paxton', degauss=0.004,<br>
ecutwfc = 25.0, ecutrho = 130.0,<br>
edir = 1, emaxpos = 0.6, eopreg = 0.05, eamp = 0.02<br>
/<br>
&electrons<br>
conv_thr = 1.0d-7<br>
mixing_beta = 0.4<br>
/<br>
&ions<br>
upscale=10<br>
/<br>
ATOMIC_SPECIES<br>
S 6.0 S.pbe-van_bm.UPF<br>
Mo 14.0 Mo.pbe-van_uvw.UPF<br>
H 1.0 H.pbe-van_bm.UPF<br>
ATOMIC_POSITIONS {bohr}<br>
- - - - <br>
CELL_PARAMETERS {cubic}<br>
30.0 0.0 0.0<br>
0.0 30.0 0.0<br>
0.0 0.0 30.0<br>
K_POINTS {Gamma}<br>
<br>
<br>
<br>
******************************<wbr>******************************<wbr>**********<br>
<br>
Thanks in avance for your advise.<br>
<br>
Joydeep
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