[Pw_forum] pseudopotential generation with atomic
Paolo Giannozzi
giannozz at nest.sns.it
Wed Jun 1 18:39:03 CEST 2005
On Wednesday 01 June 2005 14:14, Eduardo Ariel Menendez P wrote:
> I have tried using lloc=1, as well as 0 and 2. I also tried moving rcut
> between 2.0 and 2.6, and I always have the same problem.
> 4D 4 2 10.00 0.0 1.6 2.5
> 5S 5 0 2.00 0.0 2.4 2.5
> 5P 5 1 0.00 0.0 2.4 2.5
the principal quantum number (the first integer right of the label)
must be referred to the pseudopotential casse, not to the all-electron
case, so: 1 for 5s, 2 for 5p, 3 for 4d. This is unfortunately not very
clear (i.e. not clear at all) in the documentation (it is in the examples).
See the attached input and output.
Paolo
--
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
-------------- next part --------------
&input
atom='Cd',
iswitch=3,
dft='PBE',
nld=3,
rlderiv=2.5
eminld=-1.0,
emaxld=1.0,
deld=0.05,
config='[Kr] 4d10 5s2 5p0'
/
&test
pseudotype=1,
nconf=1,
configts(1)='4d10 5s2 5p0'
/
&inputp
lloc=1,
file_pseudopw='Cd.TM',
zval=12.0,
tm=.true.
/
3
4D 3 2 10.00 0.0 1.6 1.6
5S 1 0 2.00 0.0 2.4 2.4
5P 2 1 0.00 0.0 2.4 2.4
-------------- next part --------------
program ld1 starts. version 20-May-04
today is 1Jun2005 at 16:28:47
-------------------- All-electron run ------------------------------
scalar relativistic calculation
atomic number is 48.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1239 r(mesh) = 99.86297 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -1949.6083 -974.8041 -26525.9804
2 0 2S 1( 2.00) -289.4415 -144.7208 -3938.0838
2 1 2P 1( 6.00) -259.7080 -129.8540 -3533.5349
3 0 3S 1( 2.00) -53.9458 -26.9729 -733.9754
3 1 3P 1( 6.00) -44.1926 -22.0963 -601.2753
4 0 4S 1( 2.00) -7.7848 -3.8924 -105.9183
4 1 4P 1( 6.00) -4.9220 -2.4610 -66.9676
3 2 3D 1(10.00) -28.9318 -14.4659 -393.6408
4 2 4D 1(10.00) -0.8624 -0.4312 -11.7330
5 0 5S 1( 2.00) -0.4159 -0.2080 -5.6593
5 1 5P 1( 0.00) -0.0870 -0.0435 -1.1835
eps = 8.6E-15 iter = 32
Etot = -11189.313006 Ry, -5594.656503 Ha, -152239.554894 eV
Ekin = 11643.488224 Ry, 5821.744112 Ha, 158418.972082 eV
Encl = -27054.240915 Ry, -13527.120457 Ha, -368094.591037 eV
Eh = 4530.042716 Ry, 2265.021358 Ha, 61634.855179 eV
Exc = -308.603031 Ry, -154.301515 Ha, -4198.791118 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0304 <r2> = 0.0012 r(max) = 0.0196
s(1S/2S) = -0.012089
s(1S/3S) = -0.005018
s(1S/4S) = -0.002184
s(1S/5S) = -0.000592
s(2S/2S) = 1.000000 <r> = 0.1317 <r2> = 0.0204 r(max) = 0.1112
s(2S/3S) = -0.003067
s(2S/4S) = -0.001287
s(2S/5S) = -0.000347
s(2P/2P) = 1.000000 <r> = 0.1149 <r2> = 0.0161 r(max) = 0.0888
s(2P/3P) = -0.002505
s(2P/4P) = -0.000969
s(2P/5P) = -0.000165
s(3S/3S) = 1.000000 <r> = 0.3583 <r2> = 0.1468 r(max) = 0.3259
s(3S/4S) = -0.000854
s(3S/5S) = -0.000226
s(3P/3P) = 1.000000 <r> = 0.3571 <r2> = 0.1480 r(max) = 0.3178
s(3P/4P) = -0.000709
s(3P/5P) = -0.000118
s(4S/4S) = 1.000000 <r> = 0.8791 <r2> = 0.8757 r(max) = 0.7916
s(4S/5S) = -0.000136
s(4P/4P) = 1.000000 <r> = 0.9602 <r2> = 1.0567 r(max) = 0.8427
s(4P/5P) = -0.000070
s(3D/3D) = 1.000000 <r> = 0.3347 <r2> = 0.1333 r(max) = 0.2668
s(3D/4D) = -0.000427
s(4D/4D) = 1.000000 <r> = 1.2895 <r2> = 2.0329 r(max) = 0.9790
s(5S/5S) = 1.000000 <r> = 2.8995 <r2> = 9.7602 r(max) = 2.3486
s(5P/5P) = 1.000000 <r> = 4.5626 <r2> = 25.1924 r(max) = 3.3328
-------------------- End of All-electron run ----------------------
--------------- Generating NC pseudopotential ---------------
Generating local potential, lloc= 1
Wfc 4D rcut= 1.600 Using Troullier-Martins method
This function has 0 nodes for 0 < r < 1.614
Wfc 5S rcut= 2.400 Using Troullier-Martins method
This function has 0 nodes for 0 < r < 2.408
------------ End of pseudopotential generation --------------------
-------------------- All-electron run ------------------------------
scalar relativistic calculation
atomic number is 48.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1239 r(mesh) = 99.86297 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -1949.6083 -974.8041 -26525.9804
2 0 2S 1( 2.00) -289.4415 -144.7208 -3938.0838
2 1 2P 1( 6.00) -259.7080 -129.8540 -3533.5349
3 0 3S 1( 2.00) -53.9458 -26.9729 -733.9754
3 1 3P 1( 6.00) -44.1926 -22.0963 -601.2753
4 0 4S 1( 2.00) -7.7848 -3.8924 -105.9183
4 1 4P 1( 6.00) -4.9220 -2.4610 -66.9676
3 2 3D 1(10.00) -28.9318 -14.4659 -393.6408
4 2 4D 1(10.00) -0.8624 -0.4312 -11.7330
5 0 5S 1( 2.00) -0.4159 -0.2080 -5.6593
5 1 5P 1( 0.00) -0.0870 -0.0435 -1.1835
eps = 8.6E-15 iter = 32
Etot = -11189.313006 Ry, -5594.656503 Ha, -152239.554894 eV
Ekin = 11643.488224 Ry, 5821.744112 Ha, 158418.972082 eV
Encl = -27054.240915 Ry, -13527.120457 Ha, -368094.591037 eV
Eh = 4530.042716 Ry, 2265.021358 Ha, 61634.855179 eV
Exc = -308.603031 Ry, -154.301515 Ha, -4198.791118 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0304 <r2> = 0.0012 r(max) = 0.0196
s(1S/2S) = -0.012089
s(1S/3S) = -0.005018
s(1S/4S) = -0.002184
s(1S/5S) = -0.000592
s(2S/2S) = 1.000000 <r> = 0.1317 <r2> = 0.0204 r(max) = 0.1112
s(2S/3S) = -0.003067
s(2S/4S) = -0.001287
s(2S/5S) = -0.000347
s(2P/2P) = 1.000000 <r> = 0.1149 <r2> = 0.0161 r(max) = 0.0888
s(2P/3P) = -0.002505
s(2P/4P) = -0.000969
s(2P/5P) = -0.000165
s(3S/3S) = 1.000000 <r> = 0.3583 <r2> = 0.1468 r(max) = 0.3259
s(3S/4S) = -0.000854
s(3S/5S) = -0.000226
s(3P/3P) = 1.000000 <r> = 0.3571 <r2> = 0.1480 r(max) = 0.3178
s(3P/4P) = -0.000709
s(3P/5P) = -0.000118
s(4S/4S) = 1.000000 <r> = 0.8791 <r2> = 0.8757 r(max) = 0.7916
s(4S/5S) = -0.000136
s(4P/4P) = 1.000000 <r> = 0.9602 <r2> = 1.0567 r(max) = 0.8427
s(4P/5P) = -0.000070
s(3D/3D) = 1.000000 <r> = 0.3347 <r2> = 0.1333 r(max) = 0.2668
s(3D/4D) = -0.000427
s(4D/4D) = 1.000000 <r> = 1.2895 <r2> = 2.0329 r(max) = 0.9790
s(5S/5S) = 1.000000 <r> = 2.8995 <r2> = 9.7602 r(max) = 2.3486
s(5P/5P) = 1.000000 <r> = 4.5626 <r2> = 25.1924 r(max) = 3.3328
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
scalar relativistic calculation
atomic number is 48.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1239 r(mesh) = 99.86297 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
3 2 4D 1(10.00) -0.86235 -0.86236 0.00001
1 0 5S 1( 2.00) -0.41595 -0.41595 0.00000
2 1 5P 1( 0.00) -0.08698 -0.08698 0.00000
eps = 3.1E-15 iter = 11
Etot = -11189.313006 Ry, -5594.656503 Ha, -152239.554894 eV
Etotps = -92.421596 Ry, -46.210798 Ha, -1257.469751 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = -92.421596 Ry, Delta E= 92.421596
Ekin = 67.123154 Ry, 33.561577 Ha, 913.264211 eV
Encl = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Ehrt = 86.884433 Ry, 43.442217 Ha, 1182.132224 eV
Ecxc = -13.149358 Ry, -6.574679 Ha, -178.907541 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= -233.279825 Ry, -116.639913 Ha, -3173.958644 eV
-------------- End of pseudopotential test ------------------------
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