<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear PW users,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I am doing phonon calculation with split mode with quantum espresso 6.2. But, I always get the following error:</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>#########################</p><p class=MsoNormal> Error in routine openfilq (1):</p><p class=MsoNormal> file K3C60.wfc not found</p><p class=MsoNormal>#########################</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I have checked that in the input file of phonon calculation the correct PRIFEX is given, however, with quantum espresso 5.2 version, it works well.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Could any give me any hints. I will appreciate it. </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The input of scf calculation and ph calculation are listed below:</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>##########################</p><p class=MsoNormal>&control</p><p class=MsoNormal> calculation = 'scf'</p><p class=MsoNormal> restart_mode='from_scratch',</p><p class=MsoNormal> prefix='K3C60',</p><p class=MsoNormal> pseudo_dir ='./',</p><p class=MsoNormal> tstress = .true.</p><p class=MsoNormal> tprnfor = .true.</p><p class=MsoNormal> pseudo_dir ='./',</p><p class=MsoNormal> outdir ='./'</p><p class=MsoNormal> /</p><p class=MsoNormal> &system</p><p class=MsoNormal> ibrav= 2,</p><p class=MsoNormal> celldm(1) = 26.9097,</p><p class=MsoNormal> nat= 63, ntyp= 2,</p><p class=MsoNormal> ecutwfc =10,</p><p class=MsoNormal> ecutrho =40</p><p class=MsoNormal style='text-indent:10.2pt'>occupations='smearing',</p><p class=MsoNormal style='text-indent:10.2pt'>smearing='gaussian', degauss=0.010</p><p class=MsoNormal> /</p><p class=MsoNormal> &electrons</p><p class=MsoNormal> mixing_beta = 0.7</p><p class=MsoNormal> /</p><p class=MsoNormal>ATOMIC_SPECIES</p><p class=MsoNormal> C 12 C.pz-mt-norel.UPF</p><p class=MsoNormal> K 39.1 K.pz-mt.UPF</p><p class=MsoNormal>ATOMIC_POSITIONS (angstrom)</p><p class=MsoNormal>C 1.160083498 3.011808139 1.415645663</p><p class=MsoNormal>C 0.716766428 2.292118251 2.576660044</p><p class=MsoNormal>C -0.716766428 2.292118251 2.576660044</p><p class=MsoNormal>C -1.160083498 3.011808139 1.415645663</p><p class=MsoNormal>C 0.000000000 3.467282122 0.701474358</p><p class=MsoNormal>C 0.701474193 0.000000319 3.467281372</p><p class=MsoNormal>C 1.415645793 1.160083071 3.011807894</p><p class=MsoNormal>C 2.576659954 0.716766724 2.292117951</p><p class=MsoNormal>C 2.576659954 -0.716766868 2.292117535</p><p class=MsoNormal>C 1.415645793 -1.160083632 3.011808151</p><p class=MsoNormal>C -2.576659954 0.716766724 2.292117951</p><p class=MsoNormal>C -1.415645793 1.160083071 3.011807894</p><p class=MsoNormal>C -0.701474193 0.000000319 3.467281372</p><p class=MsoNormal>C -1.415645793 -1.160083632 3.011808151</p><p class=MsoNormal>C -2.576659954 -0.716766868 2.292117535</p><p class=MsoNormal>C -2.292117746 2.576660342 -0.716766616</p><p class=MsoNormal>C -2.292117746 2.576659926 0.716766976</p><p class=MsoNormal>C -3.011807657 1.415645511 1.160083235 </p><p class=MsoNormal>C -3.467281946 0.701474152 0.000000101 </p><p class=MsoNormal>C -3.011807657 1.415645254 -1.160083468 </p><p class=MsoNormal>C 1.160083498 3.011807906 -1.415645103 </p><p class=MsoNormal>C -0.000000000 3.467281473 -0.701474471 </p><p class=MsoNormal>C -1.160083498 3.011807906 -1.415645103 </p><p class=MsoNormal>C -0.716766428 2.292117761 -2.576660750 </p><p class=MsoNormal>C 0.716766428 2.292117761 -2.576660750 </p><p class=MsoNormal>C 3.011807657 1.415645511 1.160083235 </p><p class=MsoNormal>C 2.292117746 2.576659926 0.716766976 </p><p class=MsoNormal>C 2.292117746 2.576660342 -0.716766616 </p><p class=MsoNormal>C 3.011807657 1.415645254 -1.160083468 </p><p class=MsoNormal>C 3.467281946 0.701474152 0.000000101 </p><p class=MsoNormal>C 2.292117746 -2.576660342 0.716766616 </p><p class=MsoNormal>C 3.011807657 -1.415645254 1.160083468 </p><p class=MsoNormal>C 3.467281946 -0.701474152 -0.000000101 </p><p class=MsoNormal>C 3.011807657 -1.415645511 -1.160083235 </p><p class=MsoNormal>C 2.292117746 -2.576659926 -0.716766976 </p><p class=MsoNormal>C -1.160083498 -3.011807906 1.415645103 </p><p class=MsoNormal>C -0.716766428 -2.292117761 2.576660750 </p><p class=MsoNormal>C 0.716766428 -2.292117761 2.576660750 </p><p class=MsoNormal>C 1.160083498 -3.011807906 1.415645103 </p><p class=MsoNormal>C -0.000000000 -3.467281473 0.701474471 </p><p class=MsoNormal>C -3.467281946 -0.701474152 -0.000000101 </p><p class=MsoNormal>C -3.011807657 -1.415645254 1.160083468 </p><p class=MsoNormal>C -2.292117746 -2.576660342 0.716766616 </p><p class=MsoNormal>C -2.292117746 -2.576659926 -0.716766976 </p><p class=MsoNormal>C -3.011807657 -1.415645511 -1.160083235 </p><p class=MsoNormal>C -1.415645793 1.160083632 -3.011808151 </p><p class=MsoNormal>C -2.576659954 0.716766868 -2.292117535 </p><p class=MsoNormal>C -2.576659954 -0.716766724 -2.292117951 </p><p class=MsoNormal>C -1.415645793 -1.160083071 -3.011807894 </p><p class=MsoNormal>C -0.701474193 -0.000000319 -3.467281372 </p><p class=MsoNormal>C 2.576659954 -0.716766724 -2.292117951 </p><p class=MsoNormal>C 2.576659954 0.716766868 -2.292117535 </p><p class=MsoNormal>C 1.415645793 1.160083632 -3.011808151 </p><p class=MsoNormal>C 0.701474193 -0.000000319 -3.467281372 </p><p class=MsoNormal>C 1.415645793 -1.160083071 -3.011807894 </p><p class=MsoNormal>C 1.160083498 -3.011808139 -1.415645663 </p><p class=MsoNormal>C 0.000000000 -3.467282122 -0.701474358 </p><p class=MsoNormal>C -1.160083498 -3.011808139 -1.415645663 </p><p class=MsoNormal>C 0.000000000 -3.467282122 -0.701474358</p><p class=MsoNormal>C -1.160083498 -3.011808139 -1.415645663</p><p class=MsoNormal>C -0.716766428 -2.292118251 -2.576660044</p><p class=MsoNormal>C 0.716766428 -2.292118251 -2.576660044</p><p class=MsoNormal>K -7.120000000 -0.000000000 -0.000000000</p><p class=MsoNormal>K -3.560000000 3.560000000 -3.560000000</p><p class=MsoNormal>K -3.560000000 -3.560000000 -3.560000000</p><p class=MsoNormal>K_POINTS automatic</p><p class=MsoNormal>1 1 1 0 0 0</p><p class=MsoNormal>##########################</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>##########################</p><p class=MsoNormal>Phonon of K3C60</p><p class=MsoNormal> &inputph</p><p class=MsoNormal> tr2_ph=1.0d-6,</p><p class=MsoNormal> niter_ph=5,</p><p class=MsoNormal> prefix='K3C60',</p><p class=MsoNormal> ldisp=.true.</p><p class=MsoNormal> nq1=2, nq2=2, nq3=2</p><p class=MsoNormal> start_q=2</p><p class=MsoNormal> last_q=2</p><p class=MsoNormal> amass(1)=12</p><p class=MsoNormal> amass(2)=39.1</p><p class=MsoNormal> outdir='./',</p><p class=MsoNormal> fildyn='K3C60.dynG',</p><p class=MsoNormal> reduce_io = .true.</p><p class=MsoNormal> /</p><p class=MsoNormal>##########################</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best regards</p><p class=MsoNormal>Zhishuo Huang</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>