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ChangeLog
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ChangeLog
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---------------------------------------------------------
pslibrary.0.1 (ADC, Aug. 2010)
First release of the pseudopotential library. The following PPs
are available:
H, B, C, N, O, F, Al, Si, P, S, Cl, Fe, Ni, Ag, Pt, Au, Pb.
---------------------------------------------------------
pslibrary.0.2 (ADC, Feb. 2011)
The following PPs have been added to the library:
Li, Be, Na, Cu, Ga, As, Se, Br, Mo, Cd, Sn, I, Hf, Ta
---------------------------------------------------------
pslibrary.0.2.1 (ADC, May 2011)
A ghost in the Li PP has been removed.
The Fe PP substituted with a PP with 3s and 3p semicore states.
Added an input file for the generation of norm conserving PPs with the same
core radii suggested in the Troullier and Martins (TM) atomic code.
--------------------------------------------------------
pslibrary.0.2.2 (ADC, Aug. 2011)
Introduced the possibility to generate the PP for only one element and
for all functionals. Edit the file make_ps and choose the element, then
run make_all_ps.
Introduced the possibility to have different parameters in the scalar
relativistic (SR) or in the fully relativistic (FR) case.
SR changes: Pb
FR changes: Al, Pb
SR additions: Pd, Ge, In, Te, Bi, Zn, Hg
FR additions: Pd, Ge, In, Te, Bi, Zn, Hg
Removed PPs:
In the NC case Cu and W were not working.
--------------------------------------------------------
pslibrary.0.2.3 (ADC, Dec. 2011)
SR changes: NC-PP Ge and Sn PPs had a ghost. Improved PPs.
Introduced two additional files with PAW and US PP inputs for remaining
elements:
Ar At Ba Ca Ce Co Cr Cs He Ir K Kr La Mg Mn Nb Ne Os Po Rb Rh Re Ru Sb
Sc Sr Tc Ti Tl V Xe Y W Zr
These PPs are known to have some problem in some case (mainly in the FR form)
and need further tuning, but are a starting point for further optimization,
so use them at your own risk.
In order to add also these PPs to your list uncomment the appropriate lines
in make_ps.
--------------------------------------------------------
pslibrary.0.2.4 (ADC, Jan 2012)
Reorganization of the documentation.
Names of the PPs now conform to the QE recommendations.
SR + FR changes: NC-PP: Sb and As had not SO projectors in the p channel
(which was local). Now d is local.
NC-PP: Ga with 3d in valence was too hard. Substituted with a
PP with 3d in the core.
SR + FR changes: NC-PP: Ge had not SO projectors in the (local) p channel.
Now d is local.
NC-PP: Relativistic Sn had still a ghost. Core radii increased.
SR + FR changes : NC-PP In had a ghost.
PP transferred from the _tot file to the main file: Rh (SR+FR), Ir (SR+FR), Ar
PPs names now follows the indications of the QE PP distribution. Semicore
states included in the PP are indicated in the PP name.
Added two files containing alternative PPs. Presently:
Fe : SR and FR without semicore 3s and 3p states.
Pt : SR and FR PPs with semicore 5s and 5p states.
Au : SR and FR PPs with semicore 5s and 5p states.
--------------------------------------------------------
pslibrary.0.2.5 (ADC, May 2012)
Added PPs FR + SR: Mg with semicore 2s and 2p states has been added to the
alternative PPs.
Rh and V names were not correct in the paw case.
Bug fix: The alternative Pt and Au inputs produced always scalar
relativistic data sets.
Scripts updated for QE 5.0
--------------------------------------------------------
pslibrary.0.3.0 (ADC, Oct. 2012)
Hf data set is not very accurate, moved to the _tot files.
Ce data set had problems. Removed.
New Ce data set contributed by L. Paulatto.
Alternative (FR+SR) Ag, Pd, and Ir, PP with semicore states added to the
alternative PPs.
The name of the job now contains the pslibrary version.
Added to each PP name the number of the last version in which it changed.
The e-mail address is no more allowed in the author name.
It is too difficult to update it.
The PPs in the _tot files have been given a vote (a-c are candidate to be
moved in the main PPs files).
a: no error found, several structures for which structural parameters agree
with all-electron. A working PP.
b: no error found, some structures have moderate differences with
all electron. A working PP that could be imporved.
c: no error found, some structures have large differences with all-electron.
A working PP that should be improved.
d: same convergence problem. Errors moderately large. Not acceptable PP,
need revision, but might be used in some cases.
e: insufficient PP. Problems.
q: PPs for which there is no info so far.
Nb, Mo, Tc, Ru, Rh, have been substituted with hopefully improved data-sets.
Apparently in all this series the core radius of the local PP was too
large and decreased the transferability.
Pd, Au, Cl : the pseudization radii of the Q have been
slightly changed to make revpbe working. This should give no change on the
other functional, but the version has been updated to 0.3.0.
Sc is still not working for revpbe. Change rmatch_augfun to 0.87.
Ir and At are not working in the FR case with revpbe.
Mg, Ne, Ar, Xe : These data-sets had negative dr2 problem. Slightly changed.
--------------------------------------------------------
pslibrary.0.3.1 (ADC, July 2013)
Introduced the command make_test to test the data_sets.
The tests are in paw_ps_test*.job and us_ps_test*.job.
Modified PPs:
SR and FR Ti. Small change for negative dr2 problems.
SR and FR Cd and Te: improved transferability. d core radius reduced.
SR and FR Sb: improved transferability by adding 5d projectors.
SR and FR Re: new version.
SR and FR Xe: still problems. Replaced with a PP with 4d in valence.
SR and FR Mn and Ge: slightly changed to improve transferability in the FR case.
SR and FR: Ag with semicore 4s and 4p states was not working substituted
with a new one.
Added PPs:
Added PP of Be with 1s semicore states among the alternative PPs.
Added PPs of Co, Ni, Cu, Zn with 3s and 3p semicore states among the
alternative PPs.
Added PPs of As, Se, Br, with 3d semicore states among the alternative PPs.
Added a PP of Sb with 4d semicore states among the alternative PPs.
Added a PP of Te without 4d semicore states among the alternative PPs.
New PPs SR and FR: Po, At, Rn.
Removed PPs:
SR and FR La.
Experimental PPs with fixed f occupations for Lanthanides have been added:
paw_lan_collection.job and us_lan_collection.job.
Trivalent elements: Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb, Lu.
Divalent elements: Sm, Eu, Er, Yb.
paw_lan_test.job and us_lan_test.job make the corresponding tests.
Pseudopotentials of Nb, Sc, Sr, Y, Zr, Tc, Tl moved from the _tot list to the
main list. PP of I moved from the main list to the _tot list.
old PPs distributed with some version of pslibrary and substituted
by a newer version have been removed from the main scripts and
collected in the file obsolete.job.
--------------------------------------------------------
pslibrary.1.0.0 (ADC, December 2013)
A major reorganization of pslibrary. Introduced four new files:
paw_ps_high.job paw_ps_low.job
us_ps_high.job us_ps_low.job
and the corresponding four test files:
paw_ps_test_high.job paw_ps_test_low.job
us_ps_test_high.job us_ps_test_low.job
These files contain one or more PPs for all elements up to Pu (Z=94).
The PPs are constructed with a uniform method but many of them are
similar to those of pslibrary.0.3.1. The valence states are the following:
First row 1s (H, He)
Second row 1s, 2s (Li, Be). 2s, 2p (Be, B-Ne).
Third row 2s, 2p, 3s, 3p (Na, Mg). 3s, 3p (Mg, Al-Ar).
Fourth row 3s, 3p, 3d, 4s, 4p (K-Zn). 3d, 4s, 4p (Fe-Kr). 4s, 4p (As-Kr).
Fifth row 4s, 4p, 4d, 5s, 5p (Rb-Cd). 4d, 5s, 5p (Pd-Xe). 5s, 5p (Sb-Xe).
Sixth row 4d, 4f, 5s, 5p, 5d, 6s, 6p (La-Hf). 5s, 5p, 5d, 6s, 6p (Cs-Hg).
5d, 6s, 6p (Ir-Rn).
Seventh row 5f, 6s, 6p, 6d, 7s, 7p (Fr-Pu).
Files of pslibrary.0.3.1 are still here for compatibility,
but all further developments will be done on pslibrary.1.0.0 files.
pslibrary.0.3.1 PPs are no more generated by default. If you want to
use them, please uncomment the appropriate lines inside make_ps and make_test.
If a PP is commented inside the files of pslibrary.0.3.1, this means that for
some reason the PP in pslibrary.1.0.0 is to be preferred. You can still
uncomment them, but this is strongly discouraged. If the PP is not commented
this means that it is equivalent to that of pslibrary.1.0.0 or possibly better,
you can continue to use it.
The experimental lanthanides PPs in pslibrary.0.3.1 have been moved to the
pslibrary.1.0.0. Some of them have been modified.
Commented pslibrary.0.3.1 PPs: Be without semicore 1s, I, Cu with semicore,
Se with semicore, Hf, He.
--------------------------------------------------------
pslibrary.1.0.1 (ADC, Current)
NC Ta PP: It was reported that the norm conserving Ta PP is not working. Commented.
18/9/2015:
Sn, version 0.2,
Zn, version 0.2.2,
Ba, Ca, K, Rb, Y version 0.2.3,
Ru version 0.3.0,
Te version 0.3.1,
seem to be wrong or worse than those of pslibrary 1.0.0
(see http://materialscloud.org/sssp/). By default they are no more
produced by the pslibrary scripts.