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Adding a test for PAW atomic setups, generation and test 

G.F.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1627 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
fratesi 2005-02-08 15:13:17 +00:00
parent 45fdb7170f
commit 44a8454290
23 changed files with 140617 additions and 0 deletions
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19
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This directory contains few examples of PAW dataset generation (experimental).
The outputs are in the directory reference.
O_LDA.gen.in generate a PAW dataset for O in LDA
O_LDA.test.in test it in nonmagnetic configurations
O_LDA.spin.in test it in magnetic configurations
O_PBE_NLCC.gen.in the same as above, but with GGA and NLCC
O_PBE_NLCC.test.in
O_PBE_NLCC.spin.in
Cu_LDA_NLCC.gen.in generate a PAW dataset for Cu
Cu_LDA_NLCC.test.in test it
The script test.job runs ld1.x on these examples and compares the
outputs and the pseudo-potentials with those contained in reference.
A snapshot of the differences between these files is written to
standard output.

39
atomic_doc/paw-gen-test/Cu_LDA_NLCC.gen.in Normal file
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&input
title='Cu',
zed=29.0,
rel=0,
dx=0.006
beta=0.7,
iswitch=3,
dft='LDA',
prefix='./results//cu_LDA'
nld=0
/
8
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 6.0 1
3S 3 0 2.0 1
3P 3 1 6.0 1
3D 3 2 10.0 1
4S 4 0 1.0 1
4P 4 1 -1.0 1
&inputp
pseudotype=3,
nlcc=.true., rcore=0.50
lloc=1
file_pseudopw='./results//CuLDA.RRKJ3.PAW',
zval=11.d0,
lpaw=.true.
/
4
3D 3 2 10.00 0.00 1.80 2.50
3D 3 2 0.00 0.02 1.80 2.50
4S 1 0 1.00 0.00 2.80 2.80
4P 4 1 -2.00 0.15 2.80 2.80
&test
nconf=1,
/
2
3D 3 2 10.00 0.00 1.80 2.50
4S 1 0 1.00 0.00 2.80 2.80

29
atomic_doc/paw-gen-test/Cu_LDA_NLCC.test.in Normal file
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&input
title='Cu',
zed=29.0,
dx=0.006,
rel=0,
beta=0.1,
iswitch=2,
dft='LDA',
prefix='./results//cu_LDA'
/
8
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 6.0 1
3S 3 0 2.0 1
3P 3 1 6.0 1
3D 3 2 10.0 1
4S 4 0 1.0 1
4P 4 1 -1.0 1
&test
file_pseudo='./results//CuLDA.RRKJ3.PAW',
nconf=2,
/
2
3D 3 2 10.00 0.00 1.80 2.50 1
4S 1 0 1.00 0.00 2.80 2.80 1
2
3D 3 2 9.70 0.00 1.80 2.50 1
4S 1 0 1.00 0.00 2.80 2.80 1

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atomic_doc/paw-gen-test/O_LDA.gen.in Normal file
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&input
title='O',
zed=8.0,
rel=0,
beta=0.5,
iswitch=3,
dft='LDA',
prefix='./results//o_LDA'
nld=0
/
4
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 4.0 1
3D 3 2 -1.0 1
&inputp
pseudotype=3,
nlcc=.false., rcore=0.50
lloc=2,
file_pseudopw='./results//OLDA.RRKJ3.PAW',
zval=6.d0,
lpaw=.true.
/
5
2S 2 0 2.00 0.00 1.40 1.70
2S 2 0 0.00 0.05 1.40 1.70
2P 2 1 4.00 0.00 1.40 1.70
2P 2 1 0.00 0.05 1.40 1.70
3D 3 2 -2.00 0.15 1.40 1.40
&test
nconf=1,
/
2
2S 1 0 2.00 0.00 1.40 1.70 1
2P 2 1 4.00 0.00 1.40 1.70 1

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atomic_doc/paw-gen-test/O_LDA.spin.in Normal file
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&input
title='O',
zed=8.0,
lsd=1,
rel=0,
beta=0.5,
iswitch=2,
dft='LDA',
prefix='./results//o_LDA'
nld=0
/
8
1S 1 0 1.0 1
2S 2 0 1.0 1
2P 2 1 2.0 1
3D 3 2 -1.0 1
1S 1 0 1.0 2
2S 2 0 1.0 2
2P 2 1 2.0 2
3D 3 2 -1.0 2
&test
file_pseudo='./results//OLDA.RRKJ3.PAW',
nconf=3,
/
4
2S 1 0 1.00 0.00 1.40 1.60 1
2P 2 1 2.00 0.00 1.40 1.60 1
2S 1 0 1.00 0.00 1.40 1.60 2
2P 2 1 2.00 0.00 1.40 1.60 2
4
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 3.00 0.00 1.40 1.60 1
2S 1 0 0.00 0.00 1.40 1.60 2
2P 2 1 3.00 0.00 1.40 1.60 2
4
2S 1 0 1.00 0.00 1.40 1.60 1
2P 2 1 1.00 0.00 1.40 1.60 1
2S 1 0 1.00 0.00 1.40 1.60 2
2P 2 1 3.00 0.00 1.40 1.60 2

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atomic_doc/paw-gen-test/O_LDA.test.in Normal file
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&input
title='O',
zed=8.0,
rel=0,
beta=0.5,
iswitch=2,
dft='LDA',
prefix='./results//o_LDA'
nld=0
/
4
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 4.0 1
3D 3 2 -1.0 1
&test
file_pseudo='./results//OLDA.RRKJ3.PAW',
nconf=3,
/
2
2S 1 0 2.00 0.00 1.40 1.60 1
2P 2 1 4.00 0.00 1.40 1.60 1
2
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 6.00 0.00 1.40 1.60 1
2
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 4.00 0.00 1.40 1.60 1

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atomic_doc/paw-gen-test/O_PBE_NLCC.gen.in Normal file
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&input
title='O',
zed=8.0,
rel=0,
beta=0.5,
iswitch=3,
dft='PBE',
prefix='./results//o_PBE'
nld=0
/
4
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 4.0 1
3D 3 2 -1.0 1
&inputp
pseudotype=3,
nlcc=.true., rcore=0.50
lloc=2,
file_pseudopw='./results//OPBE.RRKJ3.PAW',
zval=6.d0,
lpaw=.true.
/
5
2S 2 0 2.00 0.00 1.40 1.70
2S 2 0 0.00 0.05 1.40 1.70
2P 2 1 4.00 0.00 1.40 1.70
2P 2 1 0.00 0.05 1.40 1.70
3D 3 2 -2.00 0.15 1.40 1.40
&test
nconf=1,
/
2
2S 1 0 2.00 0.00 1.40 1.70 1
2P 2 1 4.00 0.00 1.40 1.70 1

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atomic_doc/paw-gen-test/O_PBE_NLCC.spin.in Normal file
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&input
title='O',
zed=8.0,
lsd=1,
rel=0,
beta=0.5,
iswitch=2,
dft='PBE',
prefix='./results//o_PBE'
nld=0
/
8
1S 1 0 1.0 1
2S 2 0 1.0 1
2P 2 1 2.0 1
3D 3 2 -1.0 1
1S 1 0 1.0 2
2S 2 0 1.0 2
2P 2 1 2.0 2
3D 3 2 -1.0 2
&test
file_pseudo='./results//OPBE.RRKJ3.PAW',
nconf=3,
/
4
2S 1 0 1.00 0.00 1.40 1.60 1
2P 2 1 2.00 0.00 1.40 1.60 1
2S 1 0 1.00 0.00 1.40 1.60 2
2P 2 1 2.00 0.00 1.40 1.60 2
4
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 3.00 0.00 1.40 1.60 1
2S 1 0 0.00 0.00 1.40 1.60 2
2P 2 1 3.00 0.00 1.40 1.60 2
4
2S 1 0 1.00 0.00 1.40 1.60 1
2P 2 1 1.00 0.00 1.40 1.60 1
2S 1 0 1.00 0.00 1.40 1.60 2
2P 2 1 3.00 0.00 1.40 1.60 2

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&input
title='O',
zed=8.0,
rel=0,
beta=0.5,
iswitch=2,
dft='PBE',
prefix='./results//o_PBE'
nld=0
/
4
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 4.0 1
3D 3 2 -1.0 1
&test
file_pseudo='./results//OPBE.RRKJ3.PAW',
nconf=3,
/
2
2S 1 0 2.00 0.00 1.40 1.60 1
2P 2 1 4.00 0.00 1.40 1.60 1
2
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 6.00 0.00 1.40 1.60 1
2
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 4.00 0.00 1.40 1.60 1

3
atomic_doc/paw-gen-test/clean.sh Executable file
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rm -rf results
rm -f difference
rm -f fort.*

62500
atomic_doc/paw-gen-test/reference/CuLDA.RRKJ3.PAW Normal file
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atomic_doc/paw-gen-test/reference/Cu_LDA_NLCC.gen.out Normal file
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program ld1 starts. version 08-Feb-05
today is 8Feb2005 at 15:53:19
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # -1
PAW dataset generation and test is experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from scf : error # -1
errors in KS equations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
Cu
atomic number is 29.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.70 tr2=1.0E-14
mesh =2497 r(mesh) = 100.35402 xmin = -7.00 dx = 0.00600
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -641.5792 -320.7896 -8729.1977
2 0 2S 1( 2.00) -76.2837 -38.1418 -1037.9007
2 1 2P 1( 6.00) -66.9637 -33.4818 -911.0946
3 0 3S 1( 2.00) -8.1147 -4.0574 -110.4074
3 1 3P 1( 6.00) -5.2183 -2.6091 -70.9989
3 2 3D 1(10.00) -0.4044 -0.2022 -5.5020
4 0 4S 1( 1.00) -0.3447 -0.1723 -4.6898
4 1 4P 1(-1.00) 0.0000 0.0000 0.0000
eps = 3.1E-16 iter = 15
Etot = -3275.539139 Ry, -1637.769570 Ha, -44566.330424 eV
Ekin = 3271.974268 Ry, 1635.987134 Ha, 44517.827497 eV
Encl = -7846.628163 Ry, -3923.314082 Ha, -106759.653467 eV
Eh = 1427.815825 Ry, 713.907912 Ha, 19426.576550 eV
Exc = -128.701069 Ry, -64.350535 Ha, -1751.081005 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> = 0.0530 <r2> = 0.0038 r(max) = 0.0350
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(1S/4S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.2391 <r2> = 0.0674 r(max) = 0.2004
s(2S/3S) = 0.000000
s(2S/4S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.2080 <r2> = 0.0530 r(max) = 0.1596
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(3S/3S) = 1.000000 <r> = 0.7238 <r2> = 0.6064 r(max) = 0.6229
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.7549 <r2> = 0.6754 r(max) = 0.6229
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 1.0396 <r2> = 1.5456 r(max) = 0.5973
s(4S/4S) = 1.000000 <r> = 2.9532 <r2> = 10.2918 r(max) = 2.3041
s(4P/4P) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 100.3540
-------------------- End of All-electron run ----------------------
--------------- Generating PAW atomic setup ---------------
Generating local potential: lloc=1, matching radius rcloc = 2.8000
Computing core charge for nlcc:
r > 0.50 : true rho core
r < 0.50 : rho core = a sin(br)/r a= 23.77 b= 3.37
integrated core pseudo-charge : 9.10
Wfc 3D rcut= 1.800 Estimated cut-off energy= 72.57 Ry
This function has 0 nodes for 0 < r < 1.802
Wfc-us 3D rcutus= 2.500 Estimated cut-off energy= 19.14 Ry
Wfc 3D rcut= 1.800 Estimated cut-off energy= 89.19 Ry
This function has 0 nodes for 0 < r < 1.802
Wfc-us 3D rcutus= 2.500 Estimated cut-off energy= 34.36 Ry
Wfc 4S rcut= 2.800 Estimated cut-off energy= 15.92 Ry
This function has 0 nodes for 0 < r < 2.809
The bmat matrix
-0.86574 -25.00807 0.00000
-24.98915 -2085.10836 0.00000
0.00000 0.00000 -0.01056
The qq matrix
0.79209 5.96766 0.00000
5.96766 -110.28451 0.00000
0.00000 0.00000 0.00000
Estimated PAW energy = -207.078185 Ryd
The PAW screened D coefficients
-0.86574 -25.00718 0.00000
-25.00718 -2085.10836 0.00000
0.00000 0.00000 -0.01056
The ddd matrix
-0.52348 -23.78189 0.00000
-23.78189 -2182.43508 0.00000
0.00000 0.00000 -0.01440
------------ End of pseudopotential generation --------------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from scf : error # -1
errors in KS equations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
Cu
atomic number is 29.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.70 tr2=1.0E-14
mesh =2497 r(mesh) = 100.35402 xmin = -7.00 dx = 0.00600
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -641.5792 -320.7896 -8729.1977
2 0 2S 1( 2.00) -76.2837 -38.1418 -1037.9007
2 1 2P 1( 6.00) -66.9637 -33.4818 -911.0946
3 0 3S 1( 2.00) -8.1147 -4.0574 -110.4074
3 1 3P 1( 6.00) -5.2183 -2.6091 -70.9989
3 2 3D 1(10.00) -0.4044 -0.2022 -5.5020
4 0 4S 1( 1.00) -0.3447 -0.1723 -4.6898
4 1 4P 1(-1.00) 0.0000 0.0000 0.0000
eps = 3.1E-16 iter = 15
Etot = -3275.539139 Ry, -1637.769570 Ha, -44566.330424 eV
Ekin = 3271.974268 Ry, 1635.987134 Ha, 44517.827497 eV
Encl = -7846.628163 Ry, -3923.314082 Ha, -106759.653467 eV
Eh = 1427.815825 Ry, 713.907912 Ha, 19426.576550 eV
Exc = -128.701069 Ry, -64.350535 Ha, -1751.081005 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> = 0.0530 <r2> = 0.0038 r(max) = 0.0350
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(1S/4S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.2391 <r2> = 0.0674 r(max) = 0.2004
s(2S/3S) = 0.000000
s(2S/4S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.2080 <r2> = 0.0530 r(max) = 0.1596
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(3S/3S) = 1.000000 <r> = 0.7238 <r2> = 0.6064 r(max) = 0.6229
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.7549 <r2> = 0.6754 r(max) = 0.6229
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 1.0396 <r2> = 1.5456 r(max) = 0.5973
s(4S/4S) = 1.000000 <r> = 2.9532 <r2> = 10.2918 r(max) = 2.3041
s(4P/4P) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 100.3540
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
Cu
atomic number is 29.00 valence charge is 11.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.70 tr2=1.0E-14
mesh =2497 r(mesh) = 100.35402 xmin = -7.00 dx = 0.00600
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
3 2 3D 1(10.00) -0.40439 -0.40434 -0.00004
1 0 4S 1( 1.00) -0.34469 -0.34469 0.00000
eps = 1.7E-15 iter = 6
Etot = -3275.539139 Ry, -1637.769570 Ha, -44566.330424 eV
Etotps = -207.078160 Ry, -103.539080 Ha, -2817.464028 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = 0.000000 Ry, Delta E= 0.000000
Ekin = 3271.974268 Ry, 1635.987134 Ha, 44517.827497 eV
Encl = -7846.628163 Ry, -3923.314082 Ha, -106759.653467 eV
Ehrt = 1427.815825 Ry, 713.907912 Ha, 19426.576550 eV
Ecxc = -128.701069 Ry, -64.350535 Ha, -1751.081005 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------

178
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program ld1 starts. version 08-Feb-05
today is 8Feb2005 at 15:53:20
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # -1
PAW dataset generation and test is experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
Cu
atomic number is 29.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.10 tr2=1.0E-14
mesh =2497 r(mesh) = 100.35402 xmin = -7.00 dx = 0.00600
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -641.5792 -320.7896 -8729.1977
2 0 2S 1( 2.00) -76.2837 -38.1418 -1037.9007
2 1 2P 1( 6.00) -66.9637 -33.4818 -911.0946
3 0 3S 1( 2.00) -8.1147 -4.0574 -110.4074
3 1 3P 1( 6.00) -5.2183 -2.6091 -70.9989
3 2 3D 1(10.00) -0.4044 -0.2022 -5.5020
4 0 4S 1( 1.00) -0.3447 -0.1723 -4.6898
4 1 4P 1(-1.00) 0.0000 0.0000 0.0000
eps = 5.4E-15 iter = 49
Etot = -3275.539137 Ry, -1637.769568 Ha, -44566.330388 eV
Ekin = 3271.974269 Ry, 1635.987135 Ha, 44517.827514 eV
Encl = -7846.628160 Ry, -3923.314080 Ha, -106759.653418 eV
Eh = 1427.815823 Ry, 713.907911 Ha, 19426.576518 eV
Exc = -128.701069 Ry, -64.350534 Ha, -1751.081003 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> = 0.0530 <r2> = 0.0038 r(max) = 0.0350
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(1S/4S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.2391 <r2> = 0.0674 r(max) = 0.2004
s(2S/3S) = 0.000000
s(2S/4S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.2080 <r2> = 0.0530 r(max) = 0.1596
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(3S/3S) = 1.000000 <r> = 0.7238 <r2> = 0.6064 r(max) = 0.6229
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.7549 <r2> = 0.6754 r(max) = 0.6229
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 1.0396 <r2> = 1.5456 r(max) = 0.5973
s(4S/4S) = 1.000000 <r> = 2.9532 <r2> = 10.2918 r(max) = 2.3041
s(4P/4P) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 100.3540
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
Cu
atomic number is 29.00 valence charge is 11.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.10 tr2=1.0E-14
mesh =2497 r(mesh) = 100.35402 xmin = -7.00 dx = 0.00600
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
3 2 3D 1(10.00) -0.40439 -0.40434 -0.00004
1 0 4S 1( 1.00) -0.34469 -0.34469 0.00000
eps = 3.2E-15 iter = 7
Etot = -3275.539137 Ry, -1637.769568 Ha, -44566.330388 eV
Etotps = -207.078160 Ry, -103.539080 Ha, -2817.464027 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = 0.000000 Ry, Delta E= 0.000000
Ekin = 3271.974269 Ry, 1635.987135 Ha, 44517.827514 eV
Encl = -7846.628160 Ry, -3923.314080 Ha, -106759.653418 eV
Ehrt = 1427.815823 Ry, 713.907911 Ha, 19426.576518 eV
Ecxc = -128.701069 Ry, -64.350534 Ha, -1751.081003 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from scf : error # -1
errors in KS equations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
Cu
atomic number is 29.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.10 tr2=1.0E-14
mesh =2497 r(mesh) = 100.35402 xmin = -7.00 dx = 0.00600
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -641.8676 -320.9338 -8733.1218
2 0 2S 1( 2.00) -76.5790 -38.2895 -1041.9189
2 1 2P 1( 6.00) -67.2582 -33.6291 -915.1012
3 0 3S 1( 2.00) -8.4053 -4.2026 -114.3602
3 1 3P 1( 6.00) -5.5071 -2.7535 -74.9282
3 2 3D 1( 9.70) -0.6786 -0.3393 -9.2327
4 0 4S 1( 1.00) -0.5241 -0.2621 -7.1311
4 1 4P 1(-1.00) 0.0000 0.0000 0.0000
eps = 7.4E-15 iter = 57
Etot = -3275.377525 Ry, -1637.688763 Ha, -44564.131534 eV
Ekin = 3271.829196 Ry, 1635.914598 Ha, 44515.853676 eV
Encl = -7838.357722 Ry, -3919.178861 Ha, -106647.127490 eV
Eh = 1419.614493 Ry, 709.807246 Ha, 19314.990864 eV
Exc = -128.463492 Ry, -64.231746 Ha, -1747.848585 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> = 0.0530 <r2> = 0.0038 r(max) = 0.0350
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(1S/4S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.2391 <r2> = 0.0674 r(max) = 0.2004
s(2S/3S) = 0.000000
s(2S/4S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.2080 <r2> = 0.0530 r(max) = 0.1596
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(3S/3S) = 1.000000 <r> = 0.7233 <r2> = 0.6053 r(max) = 0.6229
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.7538 <r2> = 0.6731 r(max) = 0.6229
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 1.0032 <r2> = 1.3999 r(max) = 0.5973
s(4S/4S) = 1.000000 <r> = 2.7771 <r2> = 8.9972 r(max) = 2.2227
s(4P/4P) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 100.3540
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
Cu
atomic number is 29.00 valence charge is 11.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.10 tr2=1.0E-14
mesh =2497 r(mesh) = 100.35402 xmin = -7.00 dx = 0.00600
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
3 2 3D 1( 9.70) -0.67859 -0.68283 0.00424
1 0 4S 1( 1.00) -0.52412 -0.52315 -0.00097
eps = 8.0E-15 iter = 36
Etot = -3275.377525 Ry, -1637.688763 Ha, -44564.131534 eV
Etotps = -206.915990 Ry, -103.457995 Ha, -2815.257575 eV
dEtot_ae = 0.161612 Ry
dEtot_ps = 0.162170 Ry, Delta E= -0.000558
Ekin = 3271.829196 Ry, 1635.914598 Ha, 44515.853676 eV
Encl = -7838.357722 Ry, -3919.178861 Ha, -106647.127490 eV
Ehrt = 1419.614493 Ry, 709.807246 Ha, 19314.990864 eV
Ecxc = -128.463492 Ry, -64.231746 Ha, -1747.848585 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------

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38414
atomic_doc/paw-gen-test/reference/OPBE.RRKJ3.PAW Normal file
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program ld1 starts. version 08-Feb-05
today is 8Feb2005 at 15:53:17
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # -1
PAW dataset generation and test is experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.5178 -18.7589 -510.4597
2 0 2S 1( 2.00) -1.7424 -0.8712 -23.7069
2 1 2P 1( 4.00) -0.6766 -0.3383 -9.2055
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 6.0E-15 iter = 12
Etot = -148.938662 Ry, -74.469331 Ha, -2026.429646 eV
Ekin = 148.225415 Ry, 74.112708 Ha, 2016.725356 eV
Encl = -354.286406 Ry, -177.143203 Ha, -4820.349984 eV
Eh = 72.650173 Ry, 36.325087 Ha, 988.463730 eV
Exc = -15.527845 Ry, -7.763922 Ha, -211.268748 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> = 0.2009 <r2> = 0.0545 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1486 <r2> = 1.6080 r(max) = 0.8786
s(2P/2P) = 1.000000 <r> = 1.2645 <r2> = 2.1314 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
--------------- Generating PAW atomic setup ---------------
Generating local potential: lloc=2, matching radius rcloc = 1.4000
Computing core charge for PAW:
r > 0.50 : true rho core
r < 0.50 : rho core = a sin(br)/r a= 2.39 b= 5.42
integrated core pseudo-charge : 0.28
Wfc 2S rcut= 1.400 Estimated cut-off energy= 64.15 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2S rcutus= 1.700 Estimated cut-off energy= 17.87 Ry
Wfc 2S rcut= 1.400 Estimated cut-off energy= 78.89 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2S rcutus= 1.700 Estimated cut-off energy= 33.68 Ry
Wfc 2P rcut= 1.400 Estimated cut-off energy= 88.63 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2P rcutus= 1.700 Estimated cut-off energy= 28.02 Ry
Wfc 2P rcut= 1.400 Estimated cut-off energy= 92.92 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2P rcutus= 1.700 Estimated cut-off energy= 35.49 Ry
The bmat matrix
1.67977 -7.17880 0.00000 0.00000
-7.17990 26.49708 0.00000 0.00000
0.00000 0.00000 -0.61790 -0.62935
0.00000 0.00000 -0.62932 -0.61941
The qq matrix
-0.05925 0.51629 0.00000 0.00000
0.51629 -2.82544 0.00000 0.00000
0.00000 0.00000 0.27113 0.32775
0.00000 0.00000 0.32775 0.39702
Estimated PAW energy = -40.138508 Ryd
The PAW screened D coefficients
1.67977 -7.17883 0.00000 0.00000
-7.17883 26.49708 0.00000 0.00000
0.00000 0.00000 -0.61790 -0.62935
0.00000 0.00000 -0.62935 -0.61941
The ddd matrix
0.99978 -2.19930 0.00000 0.00000
-2.19930 -0.32417 0.00000 0.00000
0.00000 0.00000 1.67750 2.18571
0.00000 0.00000 2.18571 2.83716
------------ End of pseudopotential generation --------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.5178 -18.7589 -510.4597
2 0 2S 1( 2.00) -1.7424 -0.8712 -23.7069
2 1 2P 1( 4.00) -0.6766 -0.3383 -9.2055
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 6.0E-15 iter = 12
Etot = -148.938662 Ry, -74.469331 Ha, -2026.429646 eV
Ekin = 148.225415 Ry, 74.112708 Ha, 2016.725356 eV
Encl = -354.286406 Ry, -177.143203 Ha, -4820.349984 eV
Eh = 72.650173 Ry, 36.325087 Ha, 988.463730 eV
Exc = -15.527845 Ry, -7.763922 Ha, -211.268748 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> = 0.2009 <r2> = 0.0545 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1486 <r2> = 1.6080 r(max) = 0.8786
s(2P/2P) = 1.000000 <r> = 1.2645 <r2> = 2.1314 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 2.00) -1.74241 -1.74256 0.00015
2 1 2P 1( 4.00) -0.67659 -0.67657 -0.00002
eps = 2.8E-15 iter = 4
Etot = -148.938662 Ry, -74.469331 Ha, -2026.429646 eV
Etotps = -40.138650 Ry, -20.069325 Ha, -546.118439 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = 0.000000 Ry, Delta E= 0.000000
Ekin = 148.225415 Ry, 74.112708 Ha, 2016.725356 eV
Encl = -354.286406 Ry, -177.143203 Ha, -4820.349984 eV
Ehrt = 72.650173 Ry, 36.325087 Ha, 988.463730 eV
Ecxc = -15.527845 Ry, -7.763922 Ha, -211.268748 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------

304
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@ -0,0 +1,304 @@
program ld1 starts. version 08-Feb-05
today is 8Feb2005 at 15:53:17
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # -1
PAW dataset generation and test is experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =LDA lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 1.00) -37.5178 -18.7589 -510.4597
2 0 2S 1( 1.00) -1.7424 -0.8712 -23.7069
2 1 2P 1( 2.00) -0.6766 -0.3383 -9.2055
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
1 0 1S 2( 1.00) -37.5178 -18.7589 -510.4597
2 0 2S 2( 1.00) -1.7424 -0.8712 -23.7069
2 1 2P 2( 2.00) -0.6766 -0.3383 -9.2055
3 2 3D 2(-1.00) 0.0000 0.0000 0.0000
eps = 4.4E-15 iter = 11
Etot = -148.938663 Ry, -74.469331 Ha, -2026.429659 eV
Ekin = 148.225414 Ry, 74.112707 Ha, 2016.725342 eV
Encl = -354.286406 Ry, -177.143203 Ha, -4820.349983 eV
Eh = 72.650174 Ry, 36.325087 Ha, 988.463731 eV
Exc = -15.527845 Ry, -7.763922 Ha, -211.268748 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> = 0.2009 <r2> = 0.0545 r(max) = 0.1298
s(1S/2S) = 0.000000
s(1S/1S) = 1.000000
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1486 <r2> = 1.6080 r(max) = 0.8786
s(2S/1S) = 0.000000
s(2S/2S) = 1.000000
s(2P/2P) = 1.000000 <r> = 1.2645 <r2> = 2.1314 r(max) = 0.8151
s(2P/2P) = 1.000000
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
s(3D/3D) = 0.000000
s(1S/1S) = 1.000000 <r> = 0.2009 <r2> = 0.0545 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1486 <r2> = 1.6080 r(max) = 0.8786
s(2P/2P) = 1.000000 <r> = 1.2645 <r2> = 2.1314 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =LDA lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 1.00) -1.74241 -1.74256 0.00015
2 1 2P 1( 2.00) -0.67659 -0.67657 -0.00002
1 0 2S 2( 1.00) -1.74241 -1.74256 0.00015
2 1 2P 2( 2.00) -0.67659 -0.67657 -0.00002
eps = 2.8E-15 iter = 4
Etot = -148.938663 Ry, -74.469331 Ha, -2026.429659 eV
Etotps = -40.138650 Ry, -20.069325 Ha, -546.118439 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = 0.000000 Ry, Delta E= 0.000000
Ekin = 148.225414 Ry, 74.112707 Ha, 2016.725342 eV
Encl = -354.286406 Ry, -177.143203 Ha, -4820.349983 eV
Ehrt = 72.650174 Ry, 36.325087 Ha, 988.463731 eV
Ecxc = -15.527845 Ry, -7.763922 Ha, -211.268748 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =LDA lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 1.00) -37.6034 -18.8017 -511.6247
2 0 2S 1( 0.00) -1.8076 -0.9038 -24.5940
2 1 2P 1( 3.00) -0.7331 -0.3666 -9.9745
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
1 0 1S 2( 1.00) -37.6034 -18.8017 -511.6247
2 0 2S 2( 0.00) -1.8076 -0.9038 -24.5940
2 1 2P 2( 3.00) -0.7331 -0.3666 -9.9745
3 2 3D 2(-1.00) 0.0000 0.0000 0.0000
eps = 3.7E-15 iter = 12
Etot = -146.798328 Ry, -73.399164 Ha, -1997.308687 eV
Ekin = 146.090797 Ry, 73.045398 Ha, 1987.682160 eV
Encl = -349.634726 Ry, -174.817363 Ha, -4757.060151 eV
Eh = 72.062792 Ry, 36.031396 Ha, 980.471934 eV
Exc = -15.317190 Ry, -7.658595 Ha, -208.402630 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> = 0.2007 <r2> = 0.0544 r(max) = 0.1298
s(1S/2S) = 0.000000
s(1S/1S) = 1.000000
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1446 <r2> = 1.5941 r(max) = 0.8786
s(2S/1S) = 0.000000
s(2S/2S) = 1.000000
s(2P/2P) = 1.000000 <r> = 1.2527 <r2> = 2.0803 r(max) = 0.8151
s(2P/2P) = 1.000000
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
s(3D/3D) = 0.000000
s(1S/1S) = 1.000000 <r> = 0.2007 <r2> = 0.0544 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1446 <r2> = 1.5941 r(max) = 0.8786
s(2P/2P) = 1.000000 <r> = 1.2527 <r2> = 2.0803 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =LDA lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 0.00) -1.80761 -1.80786 0.00025
2 1 2P 1( 3.00) -0.73311 -0.73299 -0.00012
1 0 2S 2( 0.00) -1.80761 -1.80786 0.00025
2 1 2P 2( 3.00) -0.73311 -0.73299 -0.00012
eps = 1.7E-15 iter = 11
Etot = -146.798328 Ry, -73.399164 Ha, -1997.308687 eV
Etotps = -37.997817 Ry, -18.998909 Ha, -516.990703 eV
dEtot_ae = 2.140335 Ry
dEtot_ps = 2.140832 Ry, Delta E= -0.000497
Ekin = 146.090797 Ry, 73.045398 Ha, 1987.682160 eV
Encl = -349.634726 Ry, -174.817363 Ha, -4757.060151 eV
Ehrt = 72.062792 Ry, 36.031396 Ha, 980.471934 eV
Ecxc = -15.317190 Ry, -7.658595 Ha, -208.402630 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =LDA lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 1.00) -37.4309 -18.7154 -509.2771
2 0 2S 1( 1.00) -1.6090 -0.8045 -21.8923
2 1 2P 1( 1.00) -0.5502 -0.2751 -7.4864
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
1 0 1S 2( 1.00) -37.5343 -18.7671 -510.6840
2 0 2S 2( 1.00) -1.8265 -0.9132 -24.8504
2 1 2P 2( 3.00) -0.7579 -0.3789 -10.3116
3 2 3D 2(-1.00) 0.0000 0.0000 0.0000
eps = 3.8E-15 iter = 15
Etot = -149.042243 Ry, -74.521121 Ha, -2027.838944 eV
Ekin = 148.346909 Ry, 74.173454 Ha, 2018.378370 eV
Encl = -354.536106 Ry, -177.268053 Ha, -4823.747348 eV
Eh = 72.805543 Ry, 36.402771 Ha, 990.577652 eV
Exc = -15.658588 Ry, -7.829294 Ha, -213.047618 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> = 0.2006 <r2> = 0.0544 r(max) = 0.1298
s(1S/2S) = 0.000000
s(1S/1S) = 0.999998
s(1S/2S) = 0.001143
s(2S/2S) = 1.000000 <r> = 1.1690 <r2> = 1.6720 r(max) = 0.8786
s(2S/1S) = -0.001118
s(2S/2S) = 0.999539
s(2P/2P) = 1.000000 <r> = 1.3337 <r2> = 2.4043 r(max) = 0.8357
s(2P/2P) = 0.997453
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
s(3D/3D) = 0.000000
s(1S/1S) = 1.000000 <r> = 0.2011 <r2> = 0.0547 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1373 <r2> = 1.5731 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2297 <r2> = 2.0002 r(max) = 0.8050
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
zeta= me -7.79675164208499 -7.289042128501954E-029
5.631829915386814E-029 0.000000000000000E+000
zeta= me 1.72433504860900 1.466999181510586E-022
-5.517608590313269E-022 0.000000000000000E+000
zeta= me 3.04892184231194 6.273792377865524E-022
-1.239778622507480E-021 0.000000000000000E+000
zeta= me 1.05894146477295 5.499915924143325E-022
-1.574464870631114E-023 0.000000000000000E+000
zeta= me 15.9885807003754 2.393177597892278E-021
-2.111438041174701E-021 0.000000000000000E+000
zeta= me 1.05386535495476 1.486859950001361E-021
-3.899488288344915E-023 0.000000000000000E+000
zeta= me 15.6737474031665 2.689208057468506E-021
-2.366640131681432E-021 0.000000000000000E+000
zeta= me 1.05553766740190 1.679169991240427E-021
-4.536875483417404E-023 0.000000000000000E+000
zeta= me 415.381487601599 2.328045698278260E-021
-2.316863425446256E-021 0.000000000000000E+000
zeta= me 1.05939031636057 1.528978091376356E-021
-4.409387178031227E-023 0.000000000000000E+000
zeta= me 547.218667400442 2.320400687666123E-021
-2.311935449885480E-021 0.000000000000000E+000
zeta= me 1.05937946723988 1.525059465127334E-021
-4.397306081223248E-023 0.000000000000000E+000
zeta= me 620.346273395993 2.318966669860975E-021
-2.311502340326378E-021 0.000000000000000E+000
zeta= me 1.05939927392464 1.524282577333482E-021
-4.396489767477112E-023 0.000000000000000E+000
zeta= me 640.898550876483 2.318412522096687E-021
-2.311188911702394E-021 0.000000000000000E+000
zeta= me 1.05940355448640 1.523959549789319E-021
-4.395865684205762E-023 0.000000000000000E+000
zeta= me 635.614827167048 2.318476416230516E-021
-2.311192651174186E-021 0.000000000000000E+000
zeta= me 1.05940346516846 1.523978121510272E-021
-4.395912835430273E-023 0.000000000000000E+000
zeta= me 626.772677698759 2.318622245841887E-021
-2.311235424694011E-021 0.000000000000000E+000
zeta= me 1.05940235507453 1.524047073146198E-021
-4.396031944231612E-023 0.000000000000000E+000
zeta= me 627.495063716894 2.318612897949388E-021
-2.311234596887683E-021 0.000000000000000E+000
zeta= me 1.05940254425073 1.524042607398519E-021
-4.396032659022004E-023 0.000000000000000E+000
zeta= me 627.495063716894 2.318612897949388E-021
-2.311234596887683E-021 0.000000000000000E+000
zeta= me 1.05940254425073 1.524042607398519E-021
-4.396032659022004E-023 0.000000000000000E+000
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =LDA lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 1.00) -1.60904 -1.60928 0.00024
2 1 2P 1( 1.00) -0.55023 -0.55028 0.00005
1 0 2S 2( 1.00) -1.82646 -1.82661 0.00016
2 1 2P 2( 3.00) -0.75788 -0.75780 -0.00008
eps = 6.5E-15 iter = 12
Etot = -149.042243 Ry, -74.521121 Ha, -2027.838944 eV
Etotps = -40.242160 Ry, -20.121080 Ha, -547.526787 eV
dEtot_ae = -0.103580 Ry
dEtot_ps = -0.103511 Ry, Delta E= -0.000069
Ekin = 148.346909 Ry, 74.173454 Ha, 2018.378370 eV
Encl = -354.536106 Ry, -177.268053 Ha, -4823.747348 eV
Ehrt = 72.805543 Ry, 36.402771 Ha, 990.577652 eV
Ecxc = -15.658588 Ry, -7.829294 Ha, -213.047618 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------

205
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@ -0,0 +1,205 @@
program ld1 starts. version 08-Feb-05
today is 8Feb2005 at 15:53:17
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # -1
PAW dataset generation and test is experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.5178 -18.7589 -510.4597
2 0 2S 1( 2.00) -1.7424 -0.8712 -23.7069
2 1 2P 1( 4.00) -0.6766 -0.3383 -9.2055
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 6.0E-15 iter = 12
Etot = -148.938662 Ry, -74.469331 Ha, -2026.429646 eV
Ekin = 148.225415 Ry, 74.112708 Ha, 2016.725356 eV
Encl = -354.286406 Ry, -177.143203 Ha, -4820.349984 eV
Eh = 72.650173 Ry, 36.325087 Ha, 988.463730 eV
Exc = -15.527845 Ry, -7.763922 Ha, -211.268748 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> = 0.2009 <r2> = 0.0545 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1486 <r2> = 1.6080 r(max) = 0.8786
s(2P/2P) = 1.000000 <r> = 1.2645 <r2> = 2.1314 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 2.00) -1.74241 -1.74256 0.00015
2 1 2P 1( 4.00) -0.67659 -0.67657 -0.00002
eps = 2.8E-15 iter = 4
Etot = -148.938662 Ry, -74.469331 Ha, -2026.429646 eV
Etotps = -40.138650 Ry, -20.069325 Ha, -546.118439 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = 0.000000 Ry, Delta E= 0.000000
Ekin = 148.225415 Ry, 74.112708 Ha, 2016.725356 eV
Encl = -354.286406 Ry, -177.143203 Ha, -4820.349984 eV
Ehrt = 72.650173 Ry, 36.325087 Ha, 988.463730 eV
Ecxc = -15.527845 Ry, -7.763922 Ha, -211.268748 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.6034 -18.8017 -511.6247
2 0 2S 1( 0.00) -1.8076 -0.9038 -24.5940
2 1 2P 1( 6.00) -0.7331 -0.3666 -9.9745
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 2.1E-15 iter = 13
Etot = -146.798328 Ry, -73.399164 Ha, -1997.308690 eV
Ekin = 146.090796 Ry, 73.045398 Ha, 1987.682157 eV
Encl = -349.634726 Ry, -174.817363 Ha, -4757.060152 eV
Eh = 72.062792 Ry, 36.031396 Ha, 980.471935 eV
Exc = -15.317190 Ry, -7.658595 Ha, -208.402630 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> = 0.2007 <r2> = 0.0544 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1446 <r2> = 1.5941 r(max) = 0.8786
s(2P/2P) = 1.000000 <r> = 1.2527 <r2> = 2.0803 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 0.00) -1.80761 -1.80786 0.00025
2 1 2P 1( 6.00) -0.73311 -0.73299 -0.00012
eps = 1.7E-15 iter = 11
Etot = -146.798328 Ry, -73.399164 Ha, -1997.308690 eV
Etotps = -37.997817 Ry, -18.998909 Ha, -516.990703 eV
dEtot_ae = 2.140334 Ry
dEtot_ps = 2.140832 Ry, Delta E= -0.000498
Ekin = 146.090796 Ry, 73.045398 Ha, 1987.682157 eV
Encl = -349.634726 Ry, -174.817363 Ha, -4757.060152 eV
Ehrt = 72.062792 Ry, 36.031396 Ha, 980.471935 eV
Ecxc = -15.317190 Ry, -7.658595 Ha, -208.402630 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -40.5649 -20.2824 -551.9177
2 0 2S 1( 0.00) -4.2268 -2.1134 -57.5084
2 1 2P 1( 4.00) -3.1394 -1.5697 -42.7146
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 6.7E-16 iter = 12
Etot = -143.080404 Ry, -71.540202 Ha, -1946.723357 eV
Ekin = 142.505340 Ry, 71.252670 Ha, 1938.899149 eV
Encl = -325.837137 Ry, -162.918568 Ha, -4433.274913 eV
Eh = 53.676197 Ry, 26.838099 Ha, 730.307605 eV
Exc = -13.424804 Ry, -6.712402 Ha, -182.655197 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> = 0.2005 <r2> = 0.0543 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.0418 <r2> = 1.2913 r(max) = 0.8357
s(2P/2P) = 1.000000 <r> = 1.0148 <r2> = 1.2868 r(max) = 0.7468
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 0.00) -4.22675 -4.22930 0.00255
2 1 2P 1( 4.00) -3.13944 -3.14162 0.00219
eps = 1.9E-17 iter = 9
Etot = -143.080404 Ry, -71.540202 Ha, -1946.723357 eV
Etotps = -34.278773 Ry, -17.139386 Ha, -466.390127 eV
dEtot_ae = 5.858258 Ry
dEtot_ps = 5.859877 Ry, Delta E= -0.001619
Ekin = 142.505340 Ry, 71.252670 Ha, 1938.899149 eV
Encl = -325.837137 Ry, -162.918568 Ha, -4433.274913 eV
Ehrt = 53.676197 Ry, 26.838099 Ha, 730.307605 eV
Ecxc = -13.424804 Ry, -6.712402 Ha, -182.655197 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------

172
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@ -0,0 +1,172 @@
program ld1 starts. version 08-Feb-05
today is 8Feb2005 at 15:53:18
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # -1
PAW dataset generation and test is experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2628
2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9149
2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 5.7E-15 iter = 14
Etot = -149.890997 Ry, -74.945498 Ha, -2039.386923 eV
Ekin = 149.468653 Ry, 74.734326 Ha, 2033.640596 eV
Encl = -355.645039 Ry, -177.822520 Ha, -4838.835274 eV
Eh = 72.821009 Ry, 36.410504 Ha, 990.788079 eV
Exc = -16.535619 Ry, -8.267809 Ha, -224.980324 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> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
--------------- Generating PAW atomic setup ---------------
Generating local potential: lloc=2, matching radius rcloc = 1.4000
Computing core charge for nlcc:
r > 0.50 : true rho core
r < 0.50 : rho core = a sin(br)/r a= 2.34 b= 5.42
integrated core pseudo-charge : 0.27
Wfc 2S rcut= 1.400 Estimated cut-off energy= 64.20 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2S rcutus= 1.700 Estimated cut-off energy= 17.92 Ry
Wfc 2S rcut= 1.400 Estimated cut-off energy= 79.41 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2S rcutus= 1.700 Estimated cut-off energy= 33.87 Ry
Wfc 2P rcut= 1.400 Estimated cut-off energy= 88.65 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2P rcutus= 1.700 Estimated cut-off energy= 28.04 Ry
Wfc 2P rcut= 1.400 Estimated cut-off energy= 92.81 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2P rcutus= 1.700 Estimated cut-off energy= 35.27 Ry
The bmat matrix
1.70454 -7.81041 0.00000 0.00000
-7.81154 30.67195 0.00000 0.00000
0.00000 0.00000 -0.60782 -0.61066
0.00000 0.00000 -0.61063 -0.59259
The qq matrix
-0.06182 0.57930 0.00000 0.00000
0.57930 -3.38122 0.00000 0.00000
0.00000 0.00000 0.26804 0.31907
0.00000 0.00000 0.31907 0.38051
Estimated PAW energy = -41.130251 Ryd
The PAW screened D coefficients
1.70454 -7.81044 0.00000 0.00000
-7.81044 30.67195 0.00000 0.00000
0.00000 0.00000 -0.60782 -0.61065
0.00000 0.00000 -0.61065 -0.59259
The ddd matrix
0.99788 -2.23575 0.00000 0.00000
-2.23575 -1.40713 0.00000 0.00000
0.00000 0.00000 1.66336 2.13020
0.00000 0.00000 2.13020 2.71871
------------ End of pseudopotential generation --------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2628
2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9149
2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 5.7E-15 iter = 14
Etot = -149.890997 Ry, -74.945498 Ha, -2039.386923 eV
Ekin = 149.468653 Ry, 74.734326 Ha, 2033.640596 eV
Encl = -355.645039 Ry, -177.822520 Ha, -4838.835274 eV
Eh = 72.821009 Ry, 36.410504 Ha, 990.788079 eV
Exc = -16.535619 Ry, -8.267809 Ha, -224.980324 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> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 2.00) -1.75770 -1.75785 0.00015
2 1 2P 1( 4.00) -0.66426 -0.66425 -0.00001
eps = 7.7E-15 iter = 4
Etot = -149.890997 Ry, -74.945498 Ha, -2039.386923 eV
Etotps = -41.130397 Ry, -20.565198 Ha, -559.611955 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = 0.000000 Ry, Delta E= 0.000000
Ekin = 149.468653 Ry, 74.734326 Ha, 2033.640596 eV
Encl = -355.645039 Ry, -177.822520 Ha, -4838.835274 eV
Ehrt = 72.821009 Ry, 36.410504 Ha, 990.788079 eV
Ecxc = -16.535619 Ry, -8.267809 Ha, -224.980324 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------

310
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@ -0,0 +1,310 @@
program ld1 starts. version 08-Feb-05
today is 8Feb2005 at 15:53:18
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # -1
PAW dataset generation and test is experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =PBE lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 1.00) -37.7973 -18.8987 -514.2629
2 0 2S 1( 1.00) -1.7577 -0.8788 -23.9149
2 1 2P 1( 2.00) -0.6643 -0.3321 -9.0378
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
1 0 1S 2( 1.00) -37.7973 -18.8987 -514.2629
2 0 2S 2( 1.00) -1.7577 -0.8788 -23.9149
2 1 2P 2( 2.00) -0.6643 -0.3321 -9.0378
3 2 3D 2(-1.00) 0.0000 0.0000 0.0000
eps = 2.0E-15 iter = 18
Etot = -149.890991 Ry, -74.945496 Ha, -2039.386845 eV
Ekin = 149.468706 Ry, 74.734353 Ha, 2033.641324 eV
Encl = -355.645089 Ry, -177.822544 Ha, -4838.835949 eV
Eh = 72.821012 Ry, 36.410506 Ha, 990.788123 eV
Exc = -16.535620 Ry, -8.267810 Ha, -224.980343 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> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = 0.000000
s(1S/1S) = 1.000000
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2S/1S) = 0.000000
s(2S/2S) = 1.000000
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
s(2P/2P) = 1.000000
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
s(3D/3D) = 0.000000
s(1S/1S) = 1.000000 <r> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =PBE lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 1.00) -1.75770 -1.75785 0.00015
2 1 2P 1( 2.00) -0.66426 -0.66425 -0.00001
1 0 2S 2( 1.00) -1.75770 -1.75785 0.00015
2 1 2P 2( 2.00) -0.66426 -0.66425 -0.00001
eps = 6.0E-16 iter = 6
Etot = -149.890991 Ry, -74.945496 Ha, -2039.386845 eV
Etotps = -41.130397 Ry, -20.565198 Ha, -559.611953 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = 0.000000 Ry, Delta E= 0.000000
Ekin = 149.468706 Ry, 74.734353 Ha, 2033.641324 eV
Encl = -355.645089 Ry, -177.822544 Ha, -4838.835949 eV
Ehrt = 72.821012 Ry, 36.410506 Ha, 990.788123 eV
Ecxc = -16.535620 Ry, -8.267810 Ha, -224.980343 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =PBE lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 1.00) -37.8981 -18.9490 -515.6335
2 0 2S 1( 0.00) -1.8224 -0.9112 -24.7949
2 1 2P 1( 3.00) -0.7236 -0.3618 -9.8453
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
1 0 1S 2( 1.00) -37.8981 -18.9490 -515.6335
2 0 2S 2( 0.00) -1.8224 -0.9112 -24.7949
2 1 2P 2( 3.00) -0.7236 -0.3618 -9.8453
3 2 3D 2(-1.00) 0.0000 0.0000 0.0000
eps = 2.4E-15 iter = 19
Etot = -147.698638 Ry, -73.849319 Ha, -2009.558125 eV
Ekin = 147.282915 Ry, 73.641458 Ha, 2003.901890 eV
Encl = -350.903183 Ry, -175.451591 Ha, -4774.318525 eV
Eh = 72.186016 Ry, 36.093008 Ha, 982.148491 eV
Exc = -16.264386 Ry, -8.132193 Ha, -221.289980 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> = 0.1996 <r2> = 0.0538 r(max) = 0.1298
s(1S/2S) = 0.000000
s(1S/1S) = 1.000000
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1374 <r2> = 1.5723 r(max) = 0.8677
s(2S/1S) = 0.000000
s(2S/2S) = 1.000000
s(2P/2P) = 1.000000 <r> = 1.2515 <r2> = 2.0763 r(max) = 0.8151
s(2P/2P) = 1.000000
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
s(3D/3D) = 0.000000
s(1S/1S) = 1.000000 <r> = 0.1996 <r2> = 0.0538 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1374 <r2> = 1.5723 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2515 <r2> = 2.0763 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =PBE lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 0.00) -1.82237 -1.82267 0.00029
2 1 2P 1( 3.00) -0.72361 -0.72356 -0.00005
1 0 2S 2( 0.00) -1.82237 -1.82267 0.00029
2 1 2P 2( 3.00) -0.72361 -0.72356 -0.00005
eps = 2.6E-15 iter = 10
Etot = -147.698638 Ry, -73.849319 Ha, -2009.558125 eV
Etotps = -38.937600 Ry, -19.468800 Ha, -529.777200 eV
dEtot_ae = 2.192353 Ry
dEtot_ps = 2.192797 Ry, Delta E= -0.000443
Ekin = 147.282915 Ry, 73.641458 Ha, 2003.901890 eV
Encl = -350.903183 Ry, -175.451591 Ha, -4774.318525 eV
Ehrt = 72.186016 Ry, 36.093008 Ha, 982.148491 eV
Ecxc = -16.264386 Ry, -8.132193 Ha, -221.289980 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =PBE lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 1.00) -37.7153 -18.8576 -513.1467
2 0 2S 1( 1.00) -1.6113 -0.8056 -21.9228
2 1 2P 1( 1.00) -0.5287 -0.2643 -7.1929
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
1 0 1S 2( 1.00) -37.8059 -18.9030 -514.3801
2 0 2S 2( 1.00) -1.8499 -0.9249 -25.1688
2 1 2P 2( 3.00) -0.7520 -0.3760 -10.2311
3 2 3D 2(-1.00) 0.0000 0.0000 0.0000
eps = 2.7E-15 iter = 19
Etot = -150.002534 Ry, -75.001267 Ha, -2040.904472 eV
Ekin = 149.594276 Ry, 74.797138 Ha, 2035.349804 eV
Encl = -355.907582 Ry, -177.953791 Ha, -4842.407382 eV
Eh = 72.985785 Ry, 36.492893 Ha, 993.029998 eV
Exc = -16.675013 Ry, -8.337506 Ha, -226.876892 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> = 0.1995 <r2> = 0.0538 r(max) = 0.1298
s(1S/2S) = 0.000000
s(1S/1S) = 0.999998
s(1S/2S) = 0.001087
s(2S/2S) = 1.000000 <r> = 1.1601 <r2> = 1.6450 r(max) = 0.8786
s(2S/1S) = -0.001064
s(2S/2S) = 0.999563
s(2P/2P) = 1.000000 <r> = 1.3347 <r2> = 2.4164 r(max) = 0.8357
s(2P/2P) = 0.997431
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
s(3D/3D) = 0.000000
s(1S/1S) = 1.000000 <r> = 0.1999 <r2> = 0.0540 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1297 <r2> = 1.5500 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2306 <r2> = 2.0030 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
zeta= me 3.31039596152414 1.644384383580261E-028
-3.067849807658896E-028 0.000000000000000E+000
zeta= me 2.14855088925715 1.111762717483751E-021
-4.055567474439578E-022 0.000000000000000E+000
zeta= me 2.14775627509865 1.340401254557820E-021
-4.887462105116859E-022 0.000000000000000E+000
zeta= me 2.21351135879068 1.635317611009361E-021
-6.175414599863446E-022 0.000000000000000E+000
zeta= me 1.00065104847432 4.039915835393447E-019
-1.314662565968570E-022 0.000000000000000E+000
zeta= me 1.24652561176453 2.218009241939975E-020
-2.433963282702786E-021 0.000000000000000E+000
zeta= me 1.97246196464860 3.470454783307220E-022
-1.135383839031915E-022 0.000000000000000E+000
zeta= me 1.33466735558281 1.548884303346553E-020
-2.220277816731272E-021 0.000000000000000E+000
zeta= me 3.69204403806876 1.809298460026397E-022
-1.038078733465135E-022 0.000000000000000E+000
zeta= me 1.35298609317992 1.447479280656196E-020
-2.171453786822904E-021 0.000000000000000E+000
zeta= me 4.65253105886772 1.571447525217273E-022
-1.015431995589364E-022 0.000000000000000E+000
zeta= me 1.35677779084652 1.416765451573046E-020
-2.144752254213793E-021 0.000000000000000E+000
zeta= me 5.08083688405862 1.493980280533516E-022
-1.002607034048283E-022 0.000000000000000E+000
zeta= me 1.35662414385865 1.417032431983810E-020
-2.144372403181477E-021 0.000000000000000E+000
zeta= me 5.07487339633633 1.494432181839968E-022
-1.002427794475701E-022 0.000000000000000E+000
zeta= me 1.35662579326836 1.416990483841916E-020
-2.144317340484484E-021 0.000000000000000E+000
zeta= me 5.07523080591897 1.494356805822271E-022
-1.002406177587258E-022 0.000000000000000E+000
zeta= me 1.35662105622252 1.416942434246658E-020
-2.144220455695692E-021 0.000000000000000E+000
zeta= me 5.07537728567824 1.494282307335863E-022
-1.002368064953451E-022 0.000000000000000E+000
zeta= me 1.35661713097377 1.416962060686066E-020
-2.144230126052560E-021 0.000000000000000E+000
zeta= me 5.07506198388137 1.494326350126531E-022
-1.002372077366402E-022 0.000000000000000E+000
zeta= me 1.35661700577530 1.416963982308209E-020
-2.144232395097895E-021 0.000000000000000E+000
zeta= me 5.07503710693093 1.494330842249602E-022
-1.002373076083947E-022 0.000000000000000E+000
zeta= me 1.35661663734353 1.416966858847867E-020
-2.144234867997709E-021 0.000000000000000E+000
zeta= me 5.07499706001234 1.494337381177794E-022
-1.002374219248376E-022 0.000000000000000E+000
zeta= me 1.35661663734353 1.416966858847867E-020
-2.144234867997709E-021 0.000000000000000E+000
zeta= me 5.07499706001234 1.494337381177794E-022
-1.002374219248376E-022 0.000000000000000E+000
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =PBE lsd =1 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 1.00) -1.61128 -1.61153 0.00025
2 1 2P 1( 1.00) -0.52867 -0.52876 0.00009
1 0 2S 2( 1.00) -1.84986 -1.84999 0.00013
2 1 2P 2( 3.00) -0.75196 -0.75187 -0.00009
eps = 5.3E-15 iter = 14
Etot = -150.002534 Ry, -75.001267 Ha, -2040.904472 eV
Etotps = -41.241839 Ry, -20.620920 Ha, -561.128219 eV
dEtot_ae = -0.111543 Ry
dEtot_ps = -0.111443 Ry, Delta E= -0.000100
Ekin = 149.594276 Ry, 74.797138 Ha, 2035.349804 eV
Encl = -355.907582 Ry, -177.953791 Ha, -4842.407382 eV
Ehrt = 72.985785 Ry, 36.492893 Ha, 993.029998 eV
Ecxc = -16.675013 Ry, -8.337506 Ha, -226.876892 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------

205
atomic_doc/paw-gen-test/reference/O_PBE_NLCC.test.out Normal file
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@ -0,0 +1,205 @@
program ld1 starts. version 08-Feb-05
today is 8Feb2005 at 15:53:18
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # -1
PAW dataset generation and test is experimental
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2629
2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9149
2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 1.3E-15 iter = 20
Etot = -149.890991 Ry, -74.945496 Ha, -2039.386845 eV
Ekin = 149.468706 Ry, 74.734353 Ha, 2033.641324 eV
Encl = -355.645089 Ry, -177.822544 Ha, -4838.835950 eV
Eh = 72.821012 Ry, 36.410506 Ha, 990.788123 eV
Exc = -16.535620 Ry, -8.267810 Ha, -224.980343 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> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 2.00) -1.75770 -1.75785 0.00015
2 1 2P 1( 4.00) -0.66426 -0.66425 -0.00001
eps = 1.9E-16 iter = 6
Etot = -149.890991 Ry, -74.945496 Ha, -2039.386845 eV
Etotps = -41.130397 Ry, -20.565198 Ha, -559.611953 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = 0.000000 Ry, Delta E= 0.000000
Ekin = 149.468706 Ry, 74.734353 Ha, 2033.641324 eV
Encl = -355.645089 Ry, -177.822544 Ha, -4838.835950 eV
Ehrt = 72.821012 Ry, 36.410506 Ha, 990.788123 eV
Ecxc = -16.535620 Ry, -8.267810 Ha, -224.980343 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.8981 -18.9490 -515.6335
2 0 2S 1( 0.00) -1.8224 -0.9112 -24.7949
2 1 2P 1( 6.00) -0.7236 -0.3618 -9.8453
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 2.4E-15 iter = 18
Etot = -147.698637 Ry, -73.849319 Ha, -2009.558121 eV
Ekin = 147.282916 Ry, 73.641458 Ha, 2003.901893 eV
Encl = -350.903183 Ry, -175.451591 Ha, -4774.318524 eV
Eh = 72.186016 Ry, 36.093008 Ha, 982.148490 eV
Exc = -16.264386 Ry, -8.132193 Ha, -221.289980 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> = 0.1996 <r2> = 0.0538 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1374 <r2> = 1.5723 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2515 <r2> = 2.0763 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 0.00) -1.82237 -1.82267 0.00029
2 1 2P 1( 6.00) -0.72361 -0.72356 -0.00005
eps = 3.4E-15 iter = 10
Etot = -147.698637 Ry, -73.849319 Ha, -2009.558121 eV
Etotps = -38.937600 Ry, -19.468800 Ha, -529.777200 eV
dEtot_ae = 2.192354 Ry
dEtot_ps = 2.192797 Ry, Delta E= -0.000443
Ekin = 147.282916 Ry, 73.641458 Ha, 2003.901893 eV
Encl = -350.903183 Ry, -175.451591 Ha, -4774.318524 eV
Ehrt = 72.186016 Ry, 36.093008 Ha, 982.148490 eV
Ecxc = -16.264386 Ry, -8.132193 Ha, -221.289980 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------
-------------------- All-electron run ------------------------------
O
atomic number is 8.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -40.8660 -20.4330 -556.0144
2 0 2S 1( 0.00) -4.2480 -2.1240 -57.7968
2 1 2P 1( 4.00) -3.1344 -1.5672 -42.6463
3 2 3D 1(-1.00) 0.0000 0.0000 0.0000
eps = 7.5E-15 iter = 15
Etot = -143.994638 Ry, -71.997319 Ha, -1959.162247 eV
Ekin = 143.694116 Ry, 71.847058 Ha, 1955.073408 eV
Encl = -327.078419 Ry, -163.539210 Ha, -4450.163558 eV
Eh = 53.771193 Ry, 26.885596 Ha, 731.600091 eV
Exc = -14.381528 Ry, -7.190764 Ha, -195.672188 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> = 0.1994 <r2> = 0.0537 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.0368 <r2> = 1.2786 r(max) = 0.8357
s(2P/2P) = 1.000000 <r> = 1.0147 <r2> = 1.2864 r(max) = 0.7468
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
O
atomic number is 8.00 valence charge is 6.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ryd) e PS (Ryd) De AE-PS (Ryd)
1 0 2S 1( 0.00) -4.24795 -4.25120 0.00325
2 1 2P 1( 4.00) -3.13442 -3.13688 0.00246
eps = 1.7E-15 iter = 10
Etot = -143.994638 Ry, -71.997319 Ha, -1959.162247 eV
Etotps = -35.232117 Ry, -17.616059 Ha, -479.361143 eV
dEtot_ae = 5.896353 Ry
dEtot_ps = 5.898279 Ry, Delta E= -0.001927
Ekin = 143.694116 Ry, 71.847058 Ha, 1955.073408 eV
Encl = -327.078419 Ry, -163.539210 Ha, -4450.163558 eV
Ehrt = 53.771193 Ry, 26.885596 Ha, 731.600091 eV
Ecxc = -14.381528 Ry, -7.190764 Ha, -195.672188 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
-------------- End of pseudopotential test ------------------------

73
atomic_doc/paw-gen-test/reference/run-test.out Normal file
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Today is: mar feb 8 15:53:17 CET 2005
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Doing tests for Oxygen !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Generating pseudo LDA for O with nlcc=.false. ...
Pseudopotential generated in the (1s2) 2s2 2p4 configuration
Pseudo energy = -40.138650 Ryd
Testing pseudo LDA for O with nlcc=.false. ...
Pseudopotential generated in the (1s2) 2s2 2p4 configuration
Pseudo energy = -40.138650 Ryd
Pseudopotential tested in the (1s2) 2s0 2p6 configuration
Pseudo energy = -37.997817 Ryd
Error = -0.000498 Ryd
Pseudopotential tested in the (1s2) 2s0 2p4 configuration
Pseudo energy = -34.278773 Ryd
Error = -0.001619 Ryd
Testing pseudo LDA for O with nlcc=.false. ...
Pseudopotential generated in the (1s2) 2s2 2p4 configuration
Pseudo energy = -40.138650 Ryd
Pseudopotential tested in the (1s2) 2s0 2s0 2p3 2p3 configuration
Pseudo energy = -37.997817 Ryd
Error = -0.000497 Ryd
Pseudopotential tested in the (1s2) 2s1 2s1 2p1 2p3 configuration
Pseudo energy = -40.242160 Ryd
Error = -0.000069 Ryd
Generating pseudo PBE for O with nlcc=.true. ...
Pseudopotential generated in the (1s2) 2s2 2p4 configuration
Pseudo energy = -41.130397 Ryd
Testing pseudo PBE for O with nlcc=.true. ...
Pseudopotential generated in the (1s2) 2s2 2p4 configuration
Pseudo energy = -41.130397 Ryd
Pseudopotential tested in the (1s2) 2s0 2p6 configuration
Pseudo energy = -38.937600 Ryd
Error = -0.000443 Ryd
Pseudopotential tested in the (1s2) 2s0 2p4 configuration
Pseudo energy = -35.232117 Ryd
Error = -0.001927 Ryd
Testing pseudo PBE for O with nlcc=.true. ...
Pseudopotential generated in the (1s2) 2s2 2p4 configuration
Pseudo energy = -41.130397 Ryd
Pseudopotential tested in the (1s2) 2s0 2s0 2p3 2p3 configuration
Pseudo energy = -38.937600 Ryd
Error = -0.000443 Ryd
Pseudopotential tested in the (1s2) 2s1 2s1 2p1 2p3 configuration
Pseudo energy = -41.241839 Ryd
Error = -0.000100 Ryd
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Doing tests for Copper !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Generating pseudo LDA for Cu with nlcc=.true. ...
Pseudopotential generated in the (1s2 2s2 2p6 3s2 3p6) 3d10 4s1 configuration
Pseudo energy = -207.078160 Ryd
Testing pseudo LDA for Cu with nlcc=.true. ...
Pseudopotential generated in the (1s2 2s2 2p6 3s2 3p6) 3d10 4s1 configuration
Pseudo energy = -207.078160 Ryd
Pseudopotential tested in the (1s2 2s2 2p6 3s2 3p6) 3d9.7 4s1 configuration
Pseudo energy = -206.915990 Ryd
Error = -0.000558 Ryd
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

265
atomic_doc/paw-gen-test/test.job Executable file
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#!/bin/bash
LD1=../../bin/ld1.x
workd=./results/
mkdir -p $workd
(
echo "Today is: $(date)"
echo
echo "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"
echo "!!! Doing tests for Oxygen !!!"
echo "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"
echo
prefix[0]=O_LDA
prefix[1]=O_PBE_NLCC
dft[0]=LDA
dft[1]=PBE
nlcc[0]=.false.
nlcc[1]=.true.
for i in 0 1; do
echo "Generating pseudo ${dft[$i]} for O with nlcc=${nlcc[$i]} ..."
file=$workd/${prefix[$i]}.gen
cat <<EOF > $file.in
&input
title='O',
zed=8.0,
rel=0,
beta=0.5,
iswitch=3,
dft='${dft[$i]}',
prefix='$workd/o_${dft[$i]}'
nld=0
/
4
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 4.0 1
3D 3 2 -1.0 1
&inputp
pseudotype=3,
nlcc=${nlcc[$i]}, rcore=0.50
lloc=2,
file_pseudopw='$workd/O${dft[$i]}.RRKJ3.PAW',
zval=6.d0,
lpaw=.true.
/
5
2S 2 0 2.00 0.00 1.40 1.70
2S 2 0 0.00 0.05 1.40 1.70
2P 2 1 4.00 0.00 1.40 1.70
2P 2 1 0.00 0.05 1.40 1.70
3D 3 2 -2.00 0.15 1.40 1.40
&test
nconf=1,
/
2
2S 1 0 2.00 0.00 1.40 1.70 1
2P 2 1 4.00 0.00 1.40 1.70 1
EOF
$LD1 < $file.in > $file.out
echo "Pseudopotential generated in the (1s2) 2s2 2p4 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out ) Ryd"
echo
echo "Testing pseudo ${dft[$i]} for O with nlcc=${nlcc[$i]} ..."
file=$workd/${prefix[$i]}.test
cat << EOF > $file.in
&input
title='O',
zed=8.0,
rel=0,
beta=0.5,
iswitch=2,
dft='${dft[$i]}',
prefix='$workd/o_${dft[$i]}'
nld=0
/
4
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 4.0 1
3D 3 2 -1.0 1
&test
file_pseudo='$workd/O${dft[$i]}.RRKJ3.PAW',
nconf=3,
/
2
2S 1 0 2.00 0.00 1.40 1.60 1
2P 2 1 4.00 0.00 1.40 1.60 1
2
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 6.00 0.00 1.40 1.60 1
2
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 4.00 0.00 1.40 1.60 1
EOF
$LD1 < $file.in > $file.out
echo "Pseudopotential generated in the (1s2) 2s2 2p4 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==1)' ) Ryd"
echo "Pseudopotential tested in the (1s2) 2s0 2p6 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==2)' ) Ryd"
echo " Error = $(awk '/Delta E=/{printf "%11.6f\n", $7}' $file.out | awk '(NR==2)' ) Ryd"
echo "Pseudopotential tested in the (1s2) 2s0 2p4 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==3)' ) Ryd"
echo " Error = $(awk '/Delta E=/{printf "%11.6f\n", $7}' $file.out | awk '(NR==3)' ) Ryd"
echo
echo "Testing pseudo ${dft[$i]} for O with nlcc=${nlcc[$i]} ..."
file=$workd/${prefix[$i]}.spin
cat << EOF > $file.in
&input
title='O',
zed=8.0,
lsd=1,
rel=0,
beta=0.5,
iswitch=2,
dft='${dft[$i]}',
prefix='$workd/o_${dft[$i]}'
nld=0
/
8
1S 1 0 1.0 1
2S 2 0 1.0 1
2P 2 1 2.0 1
3D 3 2 -1.0 1
1S 1 0 1.0 2
2S 2 0 1.0 2
2P 2 1 2.0 2
3D 3 2 -1.0 2
&test
file_pseudo='$workd/O${dft[$i]}.RRKJ3.PAW',
nconf=3,
/
4
2S 1 0 1.00 0.00 1.40 1.60 1
2P 2 1 2.00 0.00 1.40 1.60 1
2S 1 0 1.00 0.00 1.40 1.60 2
2P 2 1 2.00 0.00 1.40 1.60 2
4
2S 1 0 0.00 0.00 1.40 1.60 1
2P 2 1 3.00 0.00 1.40 1.60 1
2S 1 0 0.00 0.00 1.40 1.60 2
2P 2 1 3.00 0.00 1.40 1.60 2
4
2S 1 0 1.00 0.00 1.40 1.60 1
2P 2 1 1.00 0.00 1.40 1.60 1
2S 1 0 1.00 0.00 1.40 1.60 2
2P 2 1 3.00 0.00 1.40 1.60 2
EOF
$LD1 < $file.in > $file.out
echo "Pseudopotential generated in the (1s2) 2s2 2p4 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==1)' ) Ryd"
echo "Pseudopotential tested in the (1s2) 2s0 2s0 2p3 2p3 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==2)' ) Ryd"
echo " Error = $(awk '/Delta E=/{printf "%11.6f\n", $7}' $file.out | awk '(NR==2)' ) Ryd"
echo "Pseudopotential tested in the (1s2) 2s1 2s1 2p1 2p3 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==3)' ) Ryd"
echo " Error = $(awk '/Delta E=/{printf "%11.6f\n", $7}' $file.out | awk '(NR==3)' ) Ryd"
echo
echo
done
echo "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"
echo "!!! Doing tests for Copper !!!"
echo "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"
echo
echo "Generating pseudo LDA for Cu with nlcc=.true. ..."
file=$workd/Cu_LDA_NLCC.gen
cat <<EOF > $file.in
&input
title='Cu',
zed=29.0,
rel=0,
dx=0.006
beta=0.7,
iswitch=3,
dft='LDA',
prefix='$workd/cu_LDA'
nld=0
/
8
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 6.0 1
3S 3 0 2.0 1
3P 3 1 6.0 1
3D 3 2 10.0 1
4S 4 0 1.0 1
4P 4 1 -1.0 1
&inputp
pseudotype=3,
nlcc=.true., rcore=0.50
lloc=1
file_pseudopw='$workd/CuLDA.RRKJ3.PAW',
zval=11.d0,
lpaw=.true.
/
4
3D 3 2 10.00 0.00 1.80 2.50
3D 3 2 0.00 0.02 1.80 2.50
4S 1 0 1.00 0.00 2.80 2.80
4P 4 1 -2.00 0.15 2.80 2.80
&test
nconf=1,
/
2
3D 3 2 10.00 0.00 1.80 2.50
4S 1 0 1.00 0.00 2.80 2.80
EOF
$LD1 < $file.in > $file.out
echo "Pseudopotential generated in the (1s2 2s2 2p6 3s2 3p6) 3d10 4s1 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==1)' ) Ryd"
echo
echo "Testing pseudo LDA for Cu with nlcc=.true. ..."
file=$workd/Cu_LDA_NLCC.test
cat <<EOF > $file.in
&input
title='Cu',
zed=29.0,
dx=0.006,
rel=0,
beta=0.1,
iswitch=2,
dft='LDA',
prefix='$workd/cu_LDA'
/
8
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 6.0 1
3S 3 0 2.0 1
3P 3 1 6.0 1
3D 3 2 10.0 1
4S 4 0 1.0 1
4P 4 1 -1.0 1
&test
file_pseudo='$workd/CuLDA.RRKJ3.PAW',
nconf=2,
/
2
3D 3 2 10.00 0.00 1.80 2.50 1
4S 1 0 1.00 0.00 2.80 2.80 1
2
3D 3 2 9.70 0.00 1.80 2.50 1
4S 1 0 1.00 0.00 2.80 2.80 1
EOF
$LD1 < $file.in > $file.out
echo "Pseudopotential generated in the (1s2 2s2 2p6 3s2 3p6) 3d10 4s1 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==1)' ) Ryd"
echo "Pseudopotential tested in the (1s2 2s2 2p6 3s2 3p6) 3d9.7 4s1 configuration"
echo " Pseudo energy = $(awk '/Etotps/{printf "%11.6f\n", $3}' $file.out | awk '(NR==2)' ) Ryd"
echo " Error = $(awk '/Delta E=/{printf "%11.6f\n", $7}' $file.out | awk '(NR==2)' ) Ryd"
echo
echo "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"
echo
) > $workd/run-test.out
echo
echo "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"
echo "Now doing: \"diff reference/run-test.out $workd/run-test.out\""
echo
diff reference/run-test.out $workd/run-test.out