Dear Lorenzo, Thank you very much for your prompt reply. I did not change anything from the data I downloaded from Dal Corso’s webpage.
Just in case, I attach the input file to generate the pseudopotential below. After I'd ran this input, the UPF is generated; then, I ran the input I sent before. Best regards, Tomoya ====== &input title='Au', zed=79., rel=1, config='[Xe] 4f14 6s1 6p0 5d10', iswitch=3, dft='LDA' / &inputp lpaw=.true., pseudotype=3, file_pseudopw='Au.pz-n-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=2.4, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.6, tm=.true. / 6 6S 1 0 1.00 0.00 2.00 2.20 0.0 6S 1 0 0.00 4.40 2.00 2.20 0.0 6P 2 1 0.00 0.00 2.30 2.50 0.0 6P 2 1 0.00 6.40 2.30 2.50 0.0 5D 3 2 10.00 0.00 1.00 2.20 0.0 5D 3 2 0.00 0.80 1.00 2.20 0.0 > On Jun 11, 2025, at 15:16, Lorenzo Paulatto <lorenzo.paula...@cnrs.fr> wrote: > > Hello, > the error message is triggered even before the test phase, did you change the > pseudopotential input in any way, apart from adding the test configuration? > As you are not providing the full input, there is not really much we can say. > kind regards > > On 10/06/2025 20:20, Tomoya Naito wrote: >> 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 >> ========================================================================= >> >> _______________________________________________________________________________ >> The Quantum ESPRESSO Foundation stands in solidarity with all civilians >> worldwide who are victims of terrorism, military aggression, and >> indiscriminate warfare. >> -------------------------------------------------------------------------------- >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > -- > Dr. Lorenzo Paulatto > IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN > phone: +33 (0)1 442 79822 / telegram: lpaulatto > http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ > 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
