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); URLhttp://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 startsReading 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 iterationsEtot = -38002.740594 Ry, -19001.370297 Ha, -517053.626352 eVEkin = 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 listus...@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
