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354 lines
15 KiB
Plaintext
354 lines
15 KiB
Plaintext
The present file contains informations about the complete set of
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pseudopotentials generated by D.C. Allan and A. Khein,
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available on the ABINIT Web site.
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These pseudopotentials are single projector, ordinary norm conserving,
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based on the Troullier-Martins method.
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All these pseudopotentials have been tested against ghost states.
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Their cut-off radii follows reasonable trends across the
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periodic table. Some of them have been the subject of systematic
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testing. Many others have been used since the release of this
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table, during 1995, as this set has been provided
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with the plane_wave code commercialized by Biosym (BiosymII),
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before being used in connection with ABINIT.
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This file present a list of results obtained with these pseudopotentials,
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and provide some comparison with LAPW and experimental results.
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Comparison with LAPW is meaningful, as the LDA is common to both,
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and the convergence parameters have been chosen identical when possible.
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WARNING : The comparison with experimental results is NOT indicative
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of the accuracy of the pseudopotential for numerical work,
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since it will depend first on the accuracy of the LDA, and second,
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on the numerical parameters of the tests, in particular the number
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of k points: in most cases this was NOT lead to full convergence.
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Experimental data (often without ref !) are provided to discuss
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potential problems with the pseudopotentials or numerical convergence.
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In these tests, one will compare lattice constant - acell (bohr) - and
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bulk modulus - b0 (hartree/bohr^3, with 1 hartree/bohr^3 = 29421.033 GPa).
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The cut-off energy - ecut (Hartree) is an important parameter for planewave basis
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convergence, and the behaviour of acell and b0 is provided as a function of ecut.
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Thus, the practical information that one can gain from the present data are:
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- an estimation of the cut-off energy to be used to start convergence studies
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for other materials, with these pseudopotentials
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- some warnings about the importance of semi-core states : some pseudopotentials
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are inappropriate for use in a strongly electronegative environment,
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for example in bonds with Oxygen atoms (!)
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There are 20 crystals represented below (in alphabetical order) :
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BaTiO3, C, CeO2, CuBr, GaAs, Ge, InSb, KCl, KI, KNbO3, LiF, MgS,
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NaCl, PbZrO3, RbI, Si, TlCl, Yb, ZnS, and ZnSe.
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Thus, this file provides information on the pseudopotentials for the
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following 27 elements : As, Ba, Br, C, Ce, Cl, Cu, F, Ga, Ge, I, In, K,
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Li, Mg, Na, Nb, O, Pb, Rb, S, Sb, Se, Si, Ti, Tl, Zn.
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For each crystal, one finds first the result (acell, b0) using the present
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pseudopotential table (0), then experimental data (1), then
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lapw (2), then eventual other relevant data.
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Then some additional information : the numerical parameters of the
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present calculation, or bibliographical infos.
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Then a convergence study, then some comments.
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****************************************
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BaTiO3
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acell b0
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(0) 7.90583 .02229689 Present, 10 sp, ecut=35
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(1) 7.5778 Exp.
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(2) 7.45 lapw (from King-Smith+Vanderbilt PRB 49, 5828 (1994))
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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35 7.90583 -71.75573246 .39661955 .02229689 4.61792795
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NOTE : the bad lattice parameter wrt experiment can be attributed to the lack
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of semi-core 3s and 3p state for the Titanium pseudopotential. Semicore
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states are important in this case, because the strongly electronegative
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oxygen pump the electrons of Ti ...
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****************************************
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C
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acell b0
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(0) 6.69171 .015498 Present, 2sp, ecut=50
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(1) 6.741 .01502 Exp
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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10 6.76518 -11.83805645 .25577589 .01680343 7.65504363
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15 6.72330 -11.99928675 .18756893 .01239927 4.76660316
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20 6.70916 -12.06037543 .23429604 .01552082 3.64182667
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25 6.69190 -12.07143817 .23520357 .01562110 3.64991544
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30 6.69246 -12.07299436 .23333254 .01549555 3.64052864
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35 6.69251 -12.07331477 .23335813 .01549713 3.63707511
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40 6.69194 -12.07359373 .23347528 .01550623 3.64308353
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45 6.69174 -12.07379469 .23333287 .01549724 3.64019181
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50 6.69171 -12.07392088 .23334942 .01549841 3.63946513
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****************************************
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CeO2
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acell b0
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(0) 12.02537 .00250819 Present, 2 sp, ecut=35
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(1) 10.225 Exp.
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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20 11.37152 -36.29574319 .18407408 .00719435 2.97906597
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25 12.18576 -36.50506602 .05591076 .00203920 4.21893854
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30 12.01906 -36.53740553 .06858205 .00253605 4.09821618
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35 12.02537 -36.54430893 .06786434 .00250819 4.11053753
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NOTE : the bad lattice parameter wrt to experiment could come from
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a too soft pseudopotential, or a lack of k points, or even from the LDA !
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****************************************
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CuBr
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acell b0
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(0) 10.44645 .00211778 Present, 10 sp, ecut=40
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(1) 10.75 Exp.
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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20 10.31035 -67.77801084 .05189193 .00223689 4.68626483
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25 10.40127 -68.96085814 .05154285 .00220242 5.41383681
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30 10.43451 -69.23610234 .05035934 .00214499 5.40905077
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35 10.44565 -69.28622321 .04969485 .00211443 5.32420911
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40 10.44645 -69.29245307 .04977741 .00211778 5.32823650
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NOTE : the 3d electrons of Cu demand a high ecut.
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****************************************
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GaAs
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acell b0
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(0) 10.32069 .00281133 Present, 2 sp, ecut=10
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(1a)10.662 .00266 Exp., see Nielsen & Martin, Phys. Rev. B 32, 3792 (1985).
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(1b)10.683 .00268 Exp., see Ihm & Joannopoulos, Phys. Rev. B 24, 4191 (1981).
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(2) 10.63525 .00242491 lapw, 2 sp (Alex Khein)
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(3) 10.31637 .00280981 Other TM pseudopotential, 2 sp, ecut=30
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Convergence of (3)
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ecut acell Etot d2edx2 b0 b0'
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05 10.32849 -10.72338064 .06144027 .00264383 4.16068683
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10 10.32068 -10.73655972 .06528396 .00281135 4.59015040
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20 10.31663 -10.73997682 .06523807 .00281048 4.62708169
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30 10.31637 -10.74010831 .06522073 .00280981 4.62679512
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Convergence of (0) is same as that of (3).
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ecut acell Etot d2edx2 b0 b0'
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10 10.32069 -10.73683231 .06528346 .00281133 4.59013355
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****************************************
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Ge
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acell b0
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(0) 10.45124 .00264655 Present, 10 sp, ecut=40.
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(1a)10.681 .00262 Exp., see Yin and Cohen, Phys. Rev. B 26, 5668 (1982).
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(1b)10.677 .00261 Exp., see Nielsen & Martin, Phys. Rev. B 32, 3792 (1985).
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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05 10.42147 -10.06921548 .06120818 .00261034 4.95801315
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10 10.44798 -10.10946927 .06331623 .00269339 4.63888046
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15 10.44766 -10.11513681 .06262526 .00266409 4.70669933
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20 10.45100 -10.11694086 .06223257 .00264653 4.67345001
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30 10.45121 -10.11724831 .06224021 .00264681 4.67049786
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40 10.45124 -10.11732594 .06223447 .00264655 4.67182070
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****************************************
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InSb
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acell b0
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(0) 11.57070 .00190571 Present, 10 sp, ecut=25
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(1) 12.243 Exp.
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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5 11.61529 -10.03348129 .04569867 .00174860 4.58884406
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10 11.57566 -10.05720398 .05080794 .00195076 5.07212776
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15 11.57075 -10.06415054 .04960653 .00190544 4.98618778
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20 11.57081 -10.06459277 .04957256 .00190412 4.97977831
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25 11.57070 -10.06490900 .04961350 .00190571 4.98595553
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NOTE : semicore 4d states might be needed for In.
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****************************************
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KCl
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acell b0
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(0) 12.07417 .00068937 Present, 2 sp, ecut=30.
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(1a)11.89 .000670 Exp.
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(1b)11.79 Exp.
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(2) 11.56660 .00082554 lapw, 2 sp (Alex Khein)
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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30 12.07417 -33.84009477 .01872814 .00068937 5.07275107
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****************************************
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KI
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acell b0
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(0) 13.41731 .00046229 Present, 2 sp, ecut=30.
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(1) 13.36 .000398 Exp.
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(2) 12.91145 .00054908 lapw, 2 sp (Alex Khein)
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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10 13.53076 -31.57524273 .01424581 .00046793 4.30704897
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15 13.43027 -31.61368086 .01385196 .00045840 4.92372641
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20 13.41736 -31.61665632 .01395020 .00046209 5.01409895
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25 13.41748 -31.61721674 .01396052 .00046243 5.00743101
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30 13.41731 -31.61767432 .01395610 .00046229 5.00902509
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****************************************
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KNbO3
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acell b0
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(0) 8.03339 .02175020 Present, 10 sp, ecut=30
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(1) 7.58 Exp. (from King-Smith+Vanderbilt PRB 49, 5828 (1994))
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(2) 7.488 lapw (from King-Smith+Vanderbilt PRB 49, 5828 (1994))
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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20 8.04244 -73.18829985 .41473429 .02291921 4.05925771
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25 8.04202 -73.42412542 .38551325 .02130550 4.27473026
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30 8.03339 -73.48444944 .39313748 .02175020 4.24896923
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NOTE : semicore states might be needed for the Nb pseudopotential in the
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presence of electronegative oxygen.
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****************************************
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LiF
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acell b0
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(0) 7.70575 .00276340 Present, 10 sp, ecut=40
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(1) 7.597 Exp.
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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15 7.73441 -24.33099404 .05014266 .00288136 6.16938411
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20 7.80452 -24.87218438 .06540478 .00372461 2.35027217
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25 7.74858 -25.10005721 .04259643 .00244325 3.93631029
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30 7.71322 -25.18066480 .04903335 .00282536 4.07016856
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35 7.70682 -25.20271478 .04790631 .00276271 4.16814366
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40 7.70575 -25.20691894 .04791162 .00276340 4.21731835
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NOTE : the 2p electrons of Fluorine demand a high cut-off energy.
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****************************************
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MgS
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acell b0
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(0) 9.73912 .00283529 Present, 10 sp, ecut=20
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(1) 9.8266 Exp.
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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10 9.74238 -12.38271718 .06193946 .00282566 4.14005348
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15 9.73865 -12.38619663 .06219016 .00283818 4.11473786
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20 9.73912 -12.38815996 .06212977 .00283529 4.09445283
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****************************************
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NaCl
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acell b0
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(0) 10.47177 .00117877 Present, 2 sp, ecut=20
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(1a)10.582 .000904 Exp.
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(1b)10.658 Exp.
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(2) 10.44243 .00105384 lapw, 2 sp (Alex Khein)
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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10 10.47416 -22.98001420 .02765559 .00117349 5.27012543
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20 10.47177 -22.99094114 .02777356 .00117877 5.19754969
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****************************************
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PbZrO3
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acell b0
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(0) 8.34436 .01874107 Present, 10 sp, ecut=30
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(1) 7.7668 Exp.
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NOTE : semicore states are definitely needed for Pb as well as Zr, see
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the comment on BaTiO3.
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****************************************
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RbI
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acell b0
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(0) 13.95057 .00042382 Present, 10 sp, ecut=20
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(1) 13.871 Exp.
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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10 13.95143 -30.03817339 .01330642 .00042390 5.16176399
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15 13.95080 -30.04863071 .01331246 .00042411 5.14966285
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20 13.95057 -30.05128579 .01330325 .00042382 5.14618128
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****************************************
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Si
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acell b0
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(0) 10.21572 .00320012 Present, 2sp, ecut=20.
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(1a)10.259 .00336 Exp., see Yin and Cohen, Phys. Rev. B 26, 5668 (1982).
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(1b)10.263 .00337 Exp., see Nielsen & Martin, Phys. Rev. B 32, 3792 (1985).
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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5 10.28812 -8.84901608 .07113187 .00307288 3.96857170
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10 10.21457 -8.86725003 .07373241 .00320816 4.22989617
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15 10.21547 -8.86984610 .07356532 .00320060 4.20822798
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20 10.21572 -8.87029473 .07355601 .00320012 4.20750185
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****************************************
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TlCl
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acell b0
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(0) 7.71721 .00385530 Present, 10 sp, ecut=30
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(1) 7.2314 Exp.
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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10 7.72014 -18.64741166 .06704874 .00385996 4.29268140
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15 7.71898 -18.65955033 .06700461 .00385800 4.27495739
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20 7.71787 -18.66217719 .06709814 .00386394 4.26516400
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25 7.71734 -18.66458783 .06693242 .00385466 4.27668788
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30 7.71721 -18.66531958 .06694247 .00385530 4.27578066
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NOTE : the error in the cell parameter is to be attributed to the
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lack of semicore states.
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****************************************
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Yb
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acell b0
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(0) 9.95275 .00052866 Present, 2 sp, ecut=40
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(1) 10.358 Exp.
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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35 9.95726 -84.41873943 .01168913 .00052175 1.85748564
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40 9.95275 -84.42082730 .01183857 .00052866 2.01091840
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NOTE : the error on the lattice parameter might be due to the
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very inaccurate k-point sampling, since Yb is a metal...
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****************************************
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ZnS
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acell b0
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(0) 10.07018 .00286110 Present, 2 sp, ecut=50.
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(1) 10.2123 .00261 Exp. (ref. in Martins et al PRB 43, 2213 (1991)).
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(2a)10.1157 .00296 lapw (Martins et al PRB 43, 2213 (1991)).
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(2b)10.02671 .00293672 lapw, 10 sp, Alex Khein
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Convergence of (0)
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ecut acell Etot d2edx2 b0 b0'
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30 10.07122 -72.61951511 .06478546 .00285899 4.39154224
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40 10.07014 -72.62231669 .06485548 .00286239 4.42473262
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50 10.07018 -72.62410724 .06482658 .00286110 4.42808050
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NOTE : the 3d electrons of Zn require a high cut-off energy
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****************************************
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ZnSe
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acell b0
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(0) 10.55093 .00236365 Present, 2 sp, ecut=60
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(1a)10.677 Exp. (Kittel)
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(1b)10.709 Exp. (Pankove)
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(1c)10.711 Exp. (Wang and Klein after correction)
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Convergence of (0) (e99.0=19.7, e99.9=25.1 (Zn(3d)))
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30 10.55014 -72.62842490 .05611463 .00236393 4.56988631
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40 10.55091 -72.63123392 .05608830 .00236265 4.58916452
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50 10.55092 -72.63302367 .05612227 .00236408 4.59065156
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60 10.55093 -72.63346840 .05611220 .00236365 4.58993535
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NOTE: the 3d electrons of Zn require a high cut-off energy
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