<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Dear Maria,<div><br></div><div>I think that the error should disappear if you use the corresponding `ibrav` (plus the other associated parameters, like a,b,c,…), and NOT the more general ibrav=0.</div><div>There are several programs allowing you to get these parameters. For instance, `cell2ibrav.x` which comes with QE; but there are also other tools, e.g. in Python (I believe `qe_tools` or similar).</div><div><br></div><div>Hope this helps.</div><div><br></div><div>Best,</div><div>Lorenzo</div><div><br></div><div><div>
<meta charset="UTF-8"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div><div>********************************</div><div>Lorenzo Bastonero</div><div><br></div><div>PhD Student</div><div>U Bremen Excellence Chair,<br>Bremen Center for Computational Materials Science,<br>and MAPEX Center for Materials and Processes</div><div><br></div><div>University of Bremen</div><div>Faculty of Production Engineering</div><div>TAB-Building, Room 3.32</div><div>Am Fallturm 1</div><div>28359 Bremen, DE</div><br class="Apple-interchange-newline">http://www.hmi.uni-bremen.de/</div></div></div></div></div></div>
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<div><br><blockquote type="cite"><div>Il giorno 3 giu 2024, alle ore 10:18, Maria Francisca Coelho Queirós <up201805084@edu.fc.up.pt> ha scritto:</div><br class="Apple-interchange-newline"><div><meta charset="UTF-8"><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">Dear QE Members,</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;"><br></div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">I have been trying to calculate the U parameter for my system (Pr2O2SO4) using hp.x. However the calculation suddenly crashes and the error reported below comes up:</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;"> =----------------------------<wbr>----------------=<br> SOLVE THE LINEAR SYSTEM<br> =-----------------------------<wbr>---------------=<br><br> atom # 1 q point # 1 iter # 1<br><br> Pert. # 1: Fermi energy shift (Ry) = 9.3031E-01 -2.3327E-11<br> Message from routine scale_sym_ops:<br> found rotation not compatible with FFT grid<br> Message from routine scale_sym_ops:<br> found rotation not compatible with FFT grid<br> Message from routine scale_sym_ops:<br> found rotation not compatible with FFT grid<br> Message from routine scale_sym_ops:<br> found rotation not compatible with FFT grid<br> Message from routine scale_sym_ops:<br> found rotation not compatible with FFT grid<br> Message from routine scale_sym_ops:<br> found rotation not compatible with FFT grid<br> Message from routine scale_sym_ops:<br> found rotation not compatible with FFT grid<br> Message from routine scale_sym_ops:<br> found rotation not compatible with FFT grid<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br> Error in routine scale_sym_ops (8):<br> incompatible FFT grid<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br></div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;"><br></div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;"><br></div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">I have already checked with an example of the LiCoO2 system and it worked, without any error problem.</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">I attach the input files, and appreciate any help regarding this issue:</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">&CONTROL<br> calculation = 'scf'<br> etot_conv_thr = 9.0000000000d-05<br> forc_conv_thr = 1.0000000000d-04<br> outdir = './tmp'<br> prefix = 'I_42m'<br> pseudo_dir = '/mnt/beegfs/users/mqueiros/<wbr>workdir/praseodymium'<br> tprnfor = .true.<br> tstress = .true.<br> !verbosity = 'high'<br>/<br>&SYSTEM<br> degauss = 0.001<br> ecutwfc = 130<br> ecutrho = 780<br> ibrav = 0<br> nat = 9<br> nosym = .false.<br> nspin = 2<br> ntyp = 3<br> occupations = 'smearing'<br> smearing = 'mp'<br> !starting_magnetization(2) = 1.0000000000d-01<br> starting_magnetization(1) = 5.3846153846d-01<br> !starting_magnetization(3) = 1.0000000000d-01<br>/<br>&ELECTRONS<br> conv_thr = 1.8000000000d-12<br> electron_maxstep = 500<br> mixing_beta = 0.4<br>/<br>&ions<br> ion_dynamics = 'bfgs'<br>! !ion_dynamics='damp'<br>/<br>&CELL<br> !cell_dynamics='damp-w'<br> cell_dynamics='bfgs'<br>/<br>ATOMIC_SPECIES<br>Pr 140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.<wbr>UPF<br>O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>S 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS crystal<br>Pr 0.3263631214 0.3263631214 0.6527262428<br>Pr 0.6736368786 0.6736368786 0.3472737572<br>O 0.1444875385 0.7361229855 0.8806105240<br>O 0.7361229855 0.1444875385 0.8806105240<br>O 0.8555124615 0.8555124615 0.1193894760<br>O 0.2638770145 0.2638770145 0.1193894760<br>O 0.7500000000 0.2500000000 0.5000000000<br>O 0.2500000000 0.7500000000 0.5000000000<br>S 0.0000000000 0.0000000000 0.0000000000<br>K_POINTS automatic<br>8 8 6 0 0 0<br><br>CELL_PARAMETERS (angstrom)<br> 4.167827013 -0.000000000 0.000000000<br> -0.000000000 4.167827013 0.000000000<br> -2.083913507 -2.083913507 7.361906677<br>HUBBARD (ortho-atomic)<br>U Pr-4f 1.d-8</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;"><br></div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">&inputhp<br> prefix = 'I_42m'<br> outdir = './tmp/'<br> iverbosity = 1<br> nq1 = 2, nq2 = 2, nq3 = 1<br> conv_thr_chi = 1.0d-3<br> dist_thr = 5.D-3<br> alpha_mix(1)=0.1<br>/</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;"><br></div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">I have already tried to define the values of nr1, nr2, nr3 since I read from past forum notices about problems regarding the dense FFT grids; however it did not solve the problem. I even attempted to change the pseudopotentials, also without successfull outcomes.</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">I would kindly appreciate any assistance regarding this matter.</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;"><br></div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">Best regards, </div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">Francisca Queirós</div><div style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">Department of Physics and Astronomy</div><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">Faculty of Science, University of Porto, Portugal</div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">The Quantum ESPRESSO community stands by the Ukrainian</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">people and expresses its concerns about the devastating</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">effects that the Russian military offensive has on their</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">country and on the free and peaceful scientific, cultural,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">and economic cooperation amongst peoples</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; 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