Dear QE Experts,
I want to test a pseudopotential I made, especially, whether a ghost state
appears.
Before checking the pseudopotential, now I am trying to perform the same test
for a widely-used pseudopotential.
However, when I ran the ld1.x code, I got the error message.
Could you be kind to let us know how to solve it?
The input and output are shown below. I used the Quantum Espresso ver 7.3.
The pseudopotential I am using was downloaded from the PSLibrary ver 1.0.0 by
Dal Corso.
Thank you very much!
Best regards,
Tomoya
=======
[Input]
&input
title='Au',
zed=79.,
rel=1,
config='[Xe] 4f14 6s1 6p0 5d10',
iswitch=2,
dft='LDA'
/
&TEST
file_pseudo='Au.pz-n-kjpaw_psl.1.0.0.UPF',
nconf=2
configts(1)='4f14 6s1 6p0 5d10',
configts(2)='4f14 6s0 6p0 5d10',
/
[Output]
Program LD1 v.7.3 starts on 11Jun2025 at 3:14:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 1 processor cores
Number of MPI processes: 1
Threads/MPI process: 1
MPI processes distributed on 1 nodes
188492 MiB available memory on the printing compute node when the
environment starts
Reading input from Au.pz-n-kjpaw_psl.1.0.0.in
--------------------------- All-electron run ----------------------------
Au
scalar relativistic calculation
atomic number is 79.00
dft =SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
mesh =1279 r(mesh) = 100.03820 a.u. xmin = -7.00 dx = 0.01250
1 Ry = 13.60569312 eV, c = 137.03599908
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -5933.0796 -2966.5398 -80723.6610
2 0 2S 1( 2.00) -1046.9172 -523.4586 -14244.0335
2 1 2P 1( 6.00) -905.3134 -452.6567 -12317.4162
3 0 3S 1( 2.00) -247.0751 -123.5376 -3361.6284
3 1 3P 1( 6.00) -206.0142 -103.0071 -2802.9658
4 0 4S 1( 2.00) -53.5796 -26.7898 -728.9881
4 1 4P 1( 6.00) -40.1131 -20.0566 -545.7669
3 2 3D 1(10.00) -162.1082 -81.0541 -2205.5946
5 0 5S 1( 2.00) -7.9952 -3.9976 -108.7801
5 1 5P 1( 6.00) -4.4144 -2.2072 -60.0614
4 2 4D 1(10.00) -23.9517 -11.9758 -325.8790
4 3 4F 1(14.00) -5.9970 -2.9985 -81.5932
6 0 6S 1( 1.00) -0.4476 -0.2238 -6.0902
6 1 6P 1( 0.00) -0.0652 -0.0326 -0.8866
5 2 5D 1(10.00) -0.5231 -0.2615 -7.1170
final scf error: 8.6E-15 reached in 42 iterations
Etot = -38002.740594 Ry, -19001.370297 Ha, -517053.626352 eV
Ekin = 42520.902916 Ry, 21260.451458 Ha, 578526.356382 eV
Encl = -94590.593079 Ry, -47295.296540 Ha,-1286970.581759 eV
Eh = 14770.572661 Ry, 7385.286330 Ha, 200963.878873 eV
Exc = -703.623091 Ry, -351.811545 Ha, -9573.279848 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0169 <r2> = 0.0004 r(max) = 0.0104
s(1S/2S) = -0.037327
s(1S/3S) = -0.016367
s(1S/4S) = -0.008095
s(1S/5S) = -0.003613
s(1S/6S) = -0.001042
s(2S/2S) = 1.000000 <r> = 0.0712 <r2> = 0.0060 r(max) = 0.0604
s(2S/3S) = -0.010530
s(2S/4S) = -0.004963
s(2S/5S) = -0.002193
s(2S/6S) = -0.000631
s(2P/2P) = 1.000000 <r> = 0.0643 <r2> = 0.0050 r(max) = 0.0501
s(2P/3P) = -0.008237
s(2P/4P) = -0.003677
s(2P/5P) = -0.001487
s(2P/6P) = -0.000266
s(3S/3S) = 1.000000 <r> = 0.1840 <r2> = 0.0387 r(max) = 0.1704
s(3S/4S) = -0.003618
s(3S/5S) = -0.001544
s(3S/6S) = -0.000442
s(3P/3P) = 1.000000 <r> = 0.1852 <r2> = 0.0398 r(max) = 0.1683
s(3P/4P) = -0.003035
s(3P/5P) = -0.001186
s(3P/6P) = -0.000211
s(4S/4S) = 1.000000 <r> = 0.4073 <r2> = 0.1872 r(max) = 0.3841
s(4S/5S) = -0.001086
s(4S/6S) = -0.000306
s(4P/4P) = 1.000000 <r> = 0.4339 <r2> = 0.2140 r(max) = 0.4038
s(4P/5P) = -0.000847
s(4P/6P) = -0.000149
s(3D/3D) = 1.000000 <r> = 0.1677 <r2> = 0.0329 r(max) = 0.1378
s(3D/4D) = -0.002215
s(3D/5D) = -0.000606
s(5S/5S) = 1.000000 <r> = 0.9257 <r2> = 0.9621 r(max) = 0.8441
s(5S/6S) = -0.000178
s(5P/5P) = 1.000000 <r> = 1.0720 <r2> = 1.3018 r(max) = 0.9565
s(5P/6P) = -0.000081
s(4D/4D) = 1.000000 <r> = 0.4586 <r2> = 0.2431 r(max) = 0.4088
s(4D/5D) = -0.000474
s(4F/4F) = 1.000000 <r> = 0.4987 <r2> = 0.3016 r(max) = 0.3746
s(6S/6S) = 1.000000 <r> = 2.8367 <r2> = 9.2716 r(max) = 2.3234
s(6P/6P) = 1.000000 <r> = 4.7661 <r2> = 27.5522 r(max) = 3.5098
s(5D/5D) = 1.000000 <r> = 1.6216 <r2> = 3.1921 r(max) = 1.2129
------------------------ End of All-electron run ------------------------
Message from routine find_qi:
qmax not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine compute_phius (1):
problems with find_qi
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
=========================================================================
Tomoya Naito
tna...@ribf.riken.jp
https://ribf.riken.jp/~tnaito/
https://ithems.riken.jp/ja/members/tomoya-naito
RIKEN Center for Interdisciplinary Theoretical and Mathematical Sciences
(iTHEMS), JAPAN
Department of Physics, Graduate School of Science, The University of Tokyo,
JAPAN
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