[Pw_forum] question about the Zn pseudopotential
Shaorui Sun
sunsr at ihep.ac.cn
Mon May 2 05:36:31 CEST 2005
Dear all:
I try to produce the Zn pseudopotential. and the input file for ld1 is as follows:
&input
title='Zn',
zed=30.0,
rel=1,
beta=0.5,
rlderiv=2.4,
eminld=-4.0,
emaxld=4.0,
deld=0.02d0,
nld=3,
config='[Ar] 3d10 4s2 4p0',
iswitch=3,
dft='LDA',
/
&test
pseudotype=2,
nconf=1,
/
3
4S 1 0 2.00 0.00 2.30 2.30 1
4P 2 1 0.00 0.00 2.30 2.30 1
3D 3 2 10.00 0.00 2.30 2.30 1
&inputp
lloc=2,
file_pseudopw='/home/wien2k/espresso/propseu/Zn.mt',
zval=2.d0,
tm=.true.
/
3
4S 1 0 2.00 0.00 2.30 2.30
4P 2 1 0.00 0.00 2.30 2.30
3D 3 2 10.00 0.15 2.30 2.30
----------------------------------------------
***********************************************************************
but the ld1 program runs without stopping,and the output informations as follows:
*********************************************************************
program ld1 starts. version 20-May-04
today is 24Apr2005 at 12:12:48
-------------------- All-electron run ------------------------------
Zn
scalar relativistic calculation
atomic number is 30.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1201 r(mesh) = 99.36527 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -698.7683 -349.3841 -9507.3013
2 0 2S 1( 2.00) -84.9778 -42.4889 -1156.1912
2 1 2P 1( 6.00) -73.7532 -36.8766 -1003.4715
3 0 3S 1( 2.00) -9.4537 -4.7269 -128.6258
3 1 3P 1( 6.00) -6.1196 -3.0598 -83.2614
3 2 3D 1(10.00) -0.7660 -0.3830 -10.4221
4 0 4S 1( 2.00) -0.4576 -0.2288 -6.2257
4 1 4P 1( 0.00) -0.0907 -0.0454 -1.2341
eps = 5.3E-15 iter = 17
Etot = -3586.632153 Ry, -1793.316077 Ha, -48798.999750 eV
Ekin = 3642.289263 Ry, 1821.144631 Ha, 49556.259254 eV
Encl = -8648.418320 Ry, -4324.209160 Ha, -117668.649973 eV
Eh = 1557.020742 Ry, 778.510371 Ha, 21184.512815 eV
Exc = -137.523839 Ry, -68.761919 Ha, -1871.121846 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> = 0.0504 <r2> = 0.0034 r(max) = 0.0329
s(1S/2S) = -0.004323
s(1S/3S) = -0.001612
s(1S/4S) = -0.000384
s(2S/2S) = 1.000000 <r> = 0.2266 <r2> = 0.0606 r(max) = 0.1894
s(2S/3S) = -0.000937
s(2S/4S) = -0.000219
s(2P/2P) = 1.000000 <r> = 0.1985 <r2> = 0.0483 r(max) = 0.1513
s(2P/3P) = -0.000748
s(2P/4P) = -0.000107
s(3S/3S) = 1.000000 <r> = 0.6823 <r2> = 0.5385 r(max) = 0.5908
s(3S/4S) = -0.000128
s(3P/3P) = 1.000000 <r> = 0.7141 <r2> = 0.6034 r(max) = 0.5908
s(3P/4P) = -0.000066
s(3D/3D) = 1.000000 <r> = 0.9120 <r2> = 1.1335 r(max) = 0.5620
s(4S/4S) = 1.000000 <r> = 2.6302 <r2> = 8.1216 r(max) = 2.0882
s(4P/4P) = 1.000000 <r> = 4.1466 <r2> = 21.1002 r(max) = 3.0383
-------------------- End of All-electron run ----------------------
--------------- Generating NC pseudopotential ---------------
Generating local potential, lloc= 2
Wfc 4S rcut= 2.150 Using Troullier-Martins method
This function has 0 nodes for 0 < r < 2.168
Wfc 4P rcut= 2.150 Using Troullier-Martins method
This function has 0 nodes for 0 < r < 2.168
solution not found in ascheqps
------------ End of pseudopotential generation --------------------
-------------------- All-electron run ------------------------------
Zn
scalar relativistic calculation
atomic number is 30.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1201 r(mesh) = 99.36527 xmin = -7.00 dx = 0.01250
n l nl e(Ryd) e(Ha) e(eV)
1 0 1S 1( 2.00) -698.7683 -349.3841 -9507.3013
2 0 2S 1( 2.00) -84.9778 -42.4889 -1156.1912
2 1 2P 1( 6.00) -73.7532 -36.8766 -1003.4715
3 0 3S 1( 2.00) -9.4537 -4.7269 -128.6258
3 1 3P 1( 6.00) -6.1196 -3.0598 -83.2614
3 2 3D 1(10.00) -0.7660 -0.3830 -10.4221
4 0 4S 1( 2.00) -0.4576 -0.2288 -6.2257
4 1 4P 1( 0.00) -0.0907 -0.0454 -1.2341
eps = 5.3E-15 iter = 17
Etot = -3586.632153 Ry, -1793.316077 Ha, -48798.999750 eV
Ekin = 3642.289263 Ry, 1821.144631 Ha, 49556.259254 eV
Encl = -8648.418320 Ry, -4324.209160 Ha, -117668.649973 eV
Eh = 1557.020742 Ry, 778.510371 Ha, 21184.512815 eV
Exc = -137.523839 Ry, -68.761919 Ha, -1871.121846 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> = 0.0504 <r2> = 0.0034 r(max) = 0.0329
s(1S/2S) = -0.004323
s(1S/3S) = -0.001612
s(1S/4S) = -0.000384
s(2S/2S) = 1.000000 <r> = 0.2266 <r2> = 0.0606 r(max) = 0.1894
s(2S/3S) = -0.000937
s(2S/4S) = -0.000219
s(2P/2P) = 1.000000 <r> = 0.1985 <r2> = 0.0483 r(max) = 0.1513
s(2P/3P) = -0.000748
s(2P/4P) = -0.000107
s(3S/3S) = 1.000000 <r> = 0.6823 <r2> = 0.5385 r(max) = 0.5908
s(3S/4S) = -0.000128
s(3P/3P) = 1.000000 <r> = 0.7141 <r2> = 0.6034 r(max) = 0.5908
s(3P/4P) = -0.000066
s(3D/3D) = 1.000000 <r> = 0.9120 <r2> = 1.1335 r(max) = 0.5620
s(4S/4S) = 1.000000 <r> = 2.6302 <r2> = 8.1216 r(max) = 2.0882
s(4P/4P) = 1.000000 <r> = 4.1466 <r2> = 21.1002 r(max) = 3.0383
-------------------- End of All-electron run ----------------------
-------------- Testing the pseudopotential ------------------------
Try bisec -11.0432303256025 0.201303338090157
Try bisec -11.0432303256025 -9.85375857621207
Try bisec -11.0432303256025 -9.87708255169033
Try bisec -11.0432303256025 -9.89994919431604
Try bisec -11.0432303256025 -9.92236747140009
Try bisec -11.0432303256025 -9.94434617442370
Try bisec -11.0432303256025 -9.96589392248599
Try bisec -11.0432303256025 -9.98701916568438
Try bisec -11.0432303256025 -10.0077301884279
Try bisec -11.0432303256025 -10.0280351126862
Try bisec -11.0432303256025 -10.0479419011747
Try bisec -11.0432303256025 -10.0674583604773
Try bisec -11.0432303256025 -10.0865921441072
Try bisec -11.0432303256025 -10.1053507555091
Try bisec -11.0432303256025 -10.1237415510011
***************************************************************
Who could give me some direction, or suggestion?
Best Regards!
S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn
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