Dear Iurii, Thanks very much for your help. I tested with v7.3 (compatible with Pertubo) and the error is gone.
Since ph.x doesn’t support DFPT+U with SOC, I think Pertubo also doesn’t support this because there’s one ph.x preparation step. Sorry that I didn’t indicate my affiliation before. Best, Yujia PhD Candidate Department of Physics and Astronomy, Rutgers University, The State University of New Jersey 发件人: users <[email protected]> 代表 Timrov Iurii 发送时间: 2025年7月29日 2:35 收件人: [email protected] 主题: Re: [QE-users] Error in ph.x calculation of rare earth system Dear Yujia, Please indicate your affiliation. ・ Error in routine sym_dns (1): ・ nwfcU<>counter Try the latest version of Quantum ESPRESSO. * My final goal is computing e-ph coupling of this system with SOC This cannot be done currently with the ph.x code because it does not support DFPT+U with noncolin=.true. and lspinorb=.true. Greetings, Iurii ---------------------------------------------------------- Dr. Iurii TIMROV Tenure-track scientist Laboratory for Materials Simulations (LMS) Paul Scherrer Institut (PSI) CH-5232 Villigen, Switzerland +41 56 310 62 14 https://www.psi.ch/en/lms/people/iurii-timrov ________________________________ From: users <[email protected]<mailto:[email protected]>> on behalf of Yujia Teng <[email protected]<mailto:[email protected]>> Sent: Sunday, July 27, 2025 23:20 To: [email protected]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> Subject: [QE-users] Error in ph.x calculation of rare earth system Dear all, I’m a new user of QE and I’m calculating the phonon at Gamma point of my system with QE v7.2, but it shows the error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine sym_dns (1): nwfcU<>counter %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% And I’m wondering if there’s a solution to this. My system is GdAuGe with U=6 eV on Gd-4f orbital. My final goal is computing e-ph coupling of this system with SOC and I’ve ran example18 of LiCoO2 successfully. Before encountering this error, I also ran into a few other issues that I managed to resolve according to the user forum. I’m not sure if they’re related, but I’ve included them below to help clarify my setup. 1. I use norm conserving pseudopotential instead of those from PSlibrary to solve the ‘The phonon code for this Hubbard projectors type is not implemented’ error. 2. In Hubbard tag, I use ‘atomic’ instead of ‘ortho-atomic’ to solve ‘m_start > m_end’ error. 3. I use nosym=.true. to solve the ‘FFT grid incompatible with symmetry’ error. I don’t know why the kpoint mesh 4 8 4 doesn’t work, but currently this is the only solution to this FFT issue I have. The input files are below. -------------------scf.in-------------------------- &CONTROL prefix='GdAuGe', calculation='scf', pseudo_dir='./', outdir='./tmp', verbosity='high', tprnfor=.true., tstress=.true., / &SYSTEM ibrav= 12, nat= 12, ntyp= 4, celldm(1)=16.735377, celldm(2)=0.500000, celldm(3)=0.837581, celldm(4)=-0.500000, occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2, ecutwfc = 45, ecutrho = 200, nbnd = 160, nspin = 2, starting_magnetization(1)= 0.4, starting_magnetization(2)=-0.4, nosym=.true. / &ELECTRONS conv_thr = 1.0d-8 mixing_beta = 0.3 / &IONS / &CELL press_conv_thr=0.1 / ATOMIC_SPECIES Gd1 157.25 Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf Gd2 157.25 Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf Au 196.96655 Au_ONCV_PBE-1.2.upf Ge 72.61 Ge_ONCV_PBE-1.2.upf ATOMIC_POSITIONS (crystal) Gd1 0.0000000000 0.0000000000 0.0000000000 Gd2 0.5000000000 0.0000000000 0.0000000000 Gd1 0.0000000000 0.0000000000 0.5000000000 Gd2 0.5000000000 0.0000000000 0.5000000000 Au 0.1666670000 0.6666670000 0.2796800000 Au 0.6666670000 0.6666670000 0.2796800000 Au 0.3333330000 0.3333330000 0.7796800000 Au 0.8333330000 0.3333330000 0.7796800000 Ge 0.3333330000 0.3333330000 0.2114000000 Ge 0.8333330000 0.3333330000 0.2114000000 Ge 0.1666670000 0.6666670000 0.7114000000 Ge 0.6666670000 0.6666670000 0.7114000000 K_POINTS {automatic} 4 8 4 0 0 0 HUBBARD (atomic) U Gd1-4f 6.0 U Gd2-4f 6.0 -------------------ph.in-------------------------- phonons of GdAuGe at Gamma &inputph tr2_ph=1.0d-14, prefix='GdAuGe', outdir='./tmp', amass(1)=157.25, amass(2)=157.25, amass(3)=196.96655, amass(4)=72.61, fildyn='gdauge.dynG', / 0.0 0.0 0.0 Best, Yujia
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