Information about NCPS95(97)(2K) users
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Here is supported for NCPS95(97)(2K)(How to get CD-R, How to use NCPS95(97)(2K), New information about NCPS95(97)(2K), etc.).
CD-R distribution is now available.
(2/29, 2016)Pseudopotential data of Mn (using 1.00 0.50 0.50 for Non-PCC version) is "MNKBB.DAT". MNKBA.DAT (using "1.75 0.75 0.50" [No Warranty]) is for comparison with MNKBB.DAT.

(2/16, 2016)We have found the problem of data files in NCPS as follows. As for Ar,Ar_pcc,Ba_pcc,Ca,Ca_3p,Kr,Kr_3d,Mg_pcc,Ne,Rn_5d,Rn_pcc,S,S_TM,Sr_4p,Xe,Xe_4d(Name of directory), these pseudopotential data are s, p, d(non-local). For example, although there is NETMD.DAT in the Ne directory, this is not used for the electronic structure calculation.
In other cases, CUD.DAT (an example of local pseudopotential data) as zero-byte data is not used (dummy data) because non-local pseudopotential data of Cu consist of s, p and d parts (not used CUD.DAT).

(5/19, 2015)Pseudo-wave functions (s, p and d) for Al, As, B, Co, Cu, Mg, N, O, Sb, Si, Te and Ti. [psw_051815.tar.gz](tar+gzip, 201.4 kb) [No Warranty].
(6/25, 2015)We have constructed pseudo-wave functions of C and Y (still not public).
(7/22, 2015)We have constructed pseudo-wave functions of Mn (still not public).
(12/17,2015)Pseudo-wave functions (s, p and d) for Al, As, B, Co, C, Cu, Fe, Mg, Mn, N, O, Sb, Si, Te, Ti and Y. [psw_121715.tar.gz](tar+gzip, 716.8 kb) [No Warranty].

(3/12, 2015)Modified Mg pseudopotential(pcc, TM) has been constructed. The lattice mismatch of the TiN(001)/MgO(001) interface is improved from 3.7 % to 1.4 % by using this pseudopotential. It is possible to download new Mg pseudopotential [No Warranty] at NCPS2K,NCPS2K+ [page](www.nims.go.jp/cmsc).

(7/1, 2013)P pseudopotential(TM) has been constructed. It is possible to download new P pseudopotential [No Warranty] at NCPS2K,NCPS2K+ [page](www.nims.go.jp/cmsc).

(2/20, 2013)Mg pseudopotential(TM) with PCC has a ghost band at about 15 eV above the Fermi level. An influence on calculational results using this pseudopotential is small because the ghost band is at more than 1 Ry above the Fermi level. At present, we try to construct new Mg pseudopotential without ghost bannds.

(7/3, 2012)W pseudopotential(TM) with PCC has been modified in order to avoid a ghost band above at about 10 eV above the Fermi level. We succeed to construct modified W pseudopotential with PCC and without the ghost band.
I wish to acknowledge Dr. Suehara's suggestion about the ghost band.

(9/21, 2010)Li pseudopotential(TM) has been constructed. It is possible to download new Li pseudopotential [No Warranty] at NCPS2K,NCPS2K+ [page](www.nims.go.jp/cmsc).

(10/29, 2007)Modified Re pseudopotential has been constructed. It is possible to download modified Os and Re pseudopotentials (*New PS)[No Warranty] at NCPS2K,NCPS2K+ [page](www.nims.go.jp/cmsc).

(10/26, 2007)Re pseudopotential had a problem. The author is constructing updated and modified Re pseudopotential (with PCC) at present. The old and problematic Re pseudopotential will be replaced by new Re pseudopotential soon. Therefore, Please do not use old problematic Re pseudopotential.
Hg pseudopotential is problematic at present.

(4/26, 2007)It is possible to construct pseudopotentials with various conditions (cutoff radius, LDA types, with/without PCC, etc.). However, it is impossible to translate the data format of NCPS pseudopotentials into those of other packages at present.

(11/29, 2006)The distribution of NCPS2K CD-R is available at present.

(11/28, 2006)The distribution of NCPS2K CD-R will start soon.

(10/30, 2006)At present, it is impossible to send CD-R until the end of November, 2006 (August -> october -> november: postponed, 10/30, 2006).

(8/4, 2006)Please pay attention to treat compounds which use both s,p non-local and s,p,d non-local pseudopotentials. There is a possibility of some bugs in electronic structure calculation codes because a treatment of local pseudopotential with s,p non-local PS is different from that with s,p,d non-local PS.

(7/5, 2006)Hg and Re pseudopotentials had a problem. Updated and modified Hg and Re pseudopotentials (with PCC) will be constructed. The old and problematic Hg and Re pseudopotentials will be replaced by new Hg and Re pseudopotentials. Therefore, Please do not use these problematic Hg and Re pseudopotentials.

(2/21, 2006)As a result of recalculations, it is confirmed that the new pseudopotential of S (TM type) is correct.
(2/14, 2006)A new pseudopotential of S (TM type) is constructed.(Now recalculating)

(1/29, 2006)A new pseudopotential of Cl (TM type) is constructed.

(4/11, 2005)Periodic Table(png image, 181 kB) of NCPS2K+ is updated.

(2/18, 2005)New B pseudopotential is constructed as the cutoff radius is 1.25 a.u., and LDA type of von-Barth and Hedin. In old version, the cutoff radius is 1.75 a.u., and LDA type of Wigner. There are no discripancies of electronic and lattice properties using both pseudopotentials in test calculations.

(1/14, 2005)Os pseudopotential had a problem. Updated and modified Os pseudopotential (with PCC) has been constructed. The old and problematic Os pseudopotential is replaced by new Os pseudopotential. Therefore, Please do not use old problematic Os pseudopotential.

(8/20, 2003)[asse] is available to use NCPS2K.
"asse" is the package of the electronic structure calculation using norm-conserving pseudopotentials (available for NCPS2K, 8/26, 2003).

[Old information][Head]
If someone wants CD-R recorded data of NCPS95(97)(2K), Please see [below] and Please send me E-mail(kobayashi.kazuaki-@-nims.go.jp[Please replace "-@-" with "@" for against spam-mail at 13. June, 2003.]).
It is possible to distribute the NCPS97(2K) database by [CD-R] media.

How to get CD-R [Head]

  1. Your Name.
  2. Your E-mail address.
  3. Your Address to send CD-R.
  4. Please add a sentence of "Please send me CD-R." in your E-mail.
  5. If possible, Please answer me "What is your study?".
  6. If possible, Any coments or suggestions for NCPS95(97)(2K) or this WWW site.

Simple description of CD-R [Head]


How to use NCPS95(97)(2K) (Simple description) ........[Detailed description][Head]

  1. This CD-R is available only on Windows95,98,ME,NT(ver4.0),Windows2000,XP.
  2. If you have got CD-R, copy pseudopotential data from directories of "/ps/buff" or "/ps/ps_database5" to your adequate directory on PC(IBM PC-AT compatible machine).
  3. In a case of s, p non-local, it is necessary to copy two files. One file is for non-local parts(KB separable pseudopotentials, a file name indicated by a keyword "KB"), the other is for local.
  4. Please pay attention to treat the above local potential.
  5. In a case of s, p and d non-local, it is necessary to copy only one files (KB separable pseudopotentials, a file name also indicated by a keyword "KB").
  6. In this case, a local potential part is the same of Vcore(r) in BHS paper.
  7. Parameters of Vcore(r) are here or Information about NCPS95.
  8. Please pay attention to treat the above local potential.
  9. In a case of considering PCC(partial core correction), a PCC data file is added above each case.
  10. A list of file names of NCPS95 is [here].
  11. In some directories of elements, dummy or not important files are recorded on the directory.
  12. More detailed information is [here].
  13. Calculated results by using NCPS95(97)(2K) are [here].
  14. Forbid to redistribute this CD-R and all data (NCPS95(97)(2K) on CD-R to other sites(Laboratory, Group, Institute, etc).
  15. Please see Copyright.

As for media of CD-R which are recorded NCPS95(97)(2K) database
, they are FREE of charge on the distribution.

(Attention)
Some WWW data and documents on distributed CR-R are incorrect and old. New and more correct information are always in WWW pages.

To construct new version pseudopotentials considered a partial core correction(PCC) for 3d, 4d and 5d transition metal.

New pseudopotentials(11/6, 1996, Update 3/26, 1998) [Head]

At present(3/26, 1998), the author finds that some pseudopotentials of transition metals have ghost bands above the Fermi energy.
If a position of the ghost band is enough higher than that of the Fermi energy over about 1 Ry, it is possible to neglect an effect of ghost bands. For a case of less than 1 Ry, it is necessary to reconstruct and test new pseudopotentials.
More detailed imformations will be uploaded here as soon as possible.
Already(6/30,1998), most pseudopotentials of transition metals have been modified and avoid ghost bands, and to check lattice properties at present.
Most pseudopotentials of transition and noble metals with PCC are modified to remove ghost bands at present(12/8, 1998), and add new parameters to the below list.

For NCPS95,97,2K users, if you have a plan to use the pseudopotentials of transition or noble metals, Please contact me (kobayashi.kazuaki-@-nims.go.jp[Please replace "-@-" with "@" for against spam-mail at 13. June, 2003.]).

Pseudopotentials for F(8/4, 1997),Cl,Br,Au,Ir,Po,Pt,Ta,W are prepared now. Only Cl is constructed as a BHS type. The other is constructed as a TM type. Pseudopotentials for d are treated as local for F,Cl and Br. In the other pseudopotentials, Vcore(r) is a local pseudopotential(s,p and d are non-local).
Al(TM type) is constructed at 3/23(1998).
Parameters and pseudopotential data of Bi,Cs,Hf,Hg,Os,Pb,Re and Tl are appended(3/25, 1997).
Parameters of Vcore(r) for 5d transition metals with PCC are tabulated as follows(7/29, 1998).
Parameters of Vcore(r) for F are the same of BHS. As for F,Cl and Br, d parts including Vcore parts are local. Parameters for Vcore(r) are as follows.

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