<div style="font-family: -apple-system, system-ui; font-size: 14px; color: rgb(0, 0, 0); line-height: 1.43;">BerkelyGW 按照包里面有modified 版本的pw2bgw, 用那个不会报错。</div><div contenteditable="false"><div style="display:block;width:150px;height:1px;border:none;margin:32px 0px 10px;background:rgb(230, 232, 235)"></div><div><a target="_blank" href="https://wx.mail.qq.com/home/index?t=readmail_businesscard_midpage&nocheck=true&name=%E5%8D%8A%E5%9F%8E%E7%83%9F%E6%B2%99&icon=http%3A%2F%2Fthirdqq.qlogo.cn%2Fek_qqapp%2FAQUZeTa0D8n76qEl8ImPG1ibibOepuQq0ButiaDlZBXBoKfoJvC5rbRhfk5ExjzugRtDolichHJN%2F0&mail=1364263610%40qq.com&code=ckYJU4gUIBiv-DD_DchqWgkWsheug-FQzjUamWkioghiPO0_hQuK2Y2vbClCpP74F1BqvmhXxyX_iHXmbK3iGw" style="text-decoration: underline;display:inline-block;text-decoration:none !important;font-family:-apple-system,BlinkMacSystemFont,PingFang SC,Microsoft YaHei" class="xm_write_card"><table cellspacing="0" cellpadding="0" style="table-layout:fixed;padding-right:20px"><tbody><tr valign="top"><td style="width:40px;min-width:40px;padding-top:10px"><div style="width:38px;height:38px;border:1px #FFF solid;border-radius:50%;margin:0;vertical-align:top;box-shadow:0 0 10px 0 rgba(127,152,178,0.14)"><img style="vertical-align: bottom;width:100%;height:100%;border-radius:50%;pointer-events:none" src="http://thirdqq.qlogo.cn/ek_qqapp/AQUZeTa0D8n76qEl8ImPG1ibibOepuQq0ButiaDlZBXBoKfoJvC5rbRhfk5ExjzugRtDolichHJN/0" /></div></td><td style="padding:10px 0 8px 10px"><div style="font-size:14px;color:#33312E;line-height:20px;padding-bottom:2px;margin:0;font-weight:500" class="businessCard_name">半城烟沙</div><div style="font-size:12px;color:#999896;line-height:18px;margin:0" class="businessCard_mail">1364263610@qq.com</div></td></tr></tbody></table></a></div></div>
<div style="line-height: 1.43;"><br /></div><div style="line-height: 1.43;"><br /></div><article style="line-height: 1.43;"><div style="display:flex;align-items:center;padding-top:8px" contenteditable="false">
<div style="color:#959DA6;font-size:12px;line-height:30px">原始邮件</div>
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</div><table data-uneditable="true" style="line-height: 20px; border-radius: 6px; background-color: rgba(20, 46, 77, 0.05); margin: 0px; width: 100%;"><tbody><tr><td style="line-height: 20px; padding: 8px;"><div style="line-height: 20px; font-size: 12px;"><span style="color: rgb(92, 97, 102);">发件人：</span><span style="color: rgb(0, 0, 0);">猛猛</span> <span style="color: rgb(149, 157, 166);"><lumengmeng22@mails.ucas.ac.cn></span></div><div style="line-height: 20px; font-size: 12px;"><span style="color: rgb(92, 97, 102);">发件时间：</span><span style="color: rgb(0, 0, 0);">2025年10月30日 21:56</span></div><div style="line-height: 20px; font-size: 12px;"><span style="color: rgb(92, 97, 102);">收件人：</span><span style="color: rgb(0, 0, 0);">users@lists.quantum-espresso.org</span> <span style="color: rgb(149, 157, 166);"><users@lists.quantum-espresso.org></span></div><div style="line-height: 20px; font-size: 12px;"><span style="color: rgb(92, 97, 102);">主题：</span><span style="color: rgb(0, 0, 0);">[QE-users] "Error in routine davcio (13): error writing file ./CrI3.hub " when running pw2bgw</span></div></td></tr></tbody></table><div><br /></div><div style="font-family: 微软雅黑;"><br /></div><div style="font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);"><span style="background-color: rgb(255, 255, 255);">Dear all:</span></div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);">I'm using QE-7.5 +BerkeleyGW4.0 to calculate the excitons in Monolayer CrI3, following the calculation in paper :"<b>Physical origin of giant excitonic and magneto optical responses in two-dimensional ferromagnetic insulators</b>" by Meng Wu et. al. First, I did the pw.x calculation which has nothing wrong, and it generated some wfc files like:<br />CrI3.hub1, CrI3.hub2, ...</div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);">CrI3.hubnoS1, CrI3.hubnoS2,...</div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);">CrI3.wfc1, CrI3.wfc2, ...<br />then I did the pw2bgw.x calculation, the output showed as the title:<br />Error in routine davcio (13):<br /> error writing file "/public3/home/sc40681/qe-<wbr />test/CrI3/wfn/./CrI3.hub20"<br /> Error in routine davcio (13):<br /> error writing file "/public3/home/sc40681/qe-<wbr />test/CrI3/wfn/./CrI3.hub37"<br /> Error in routine davcio (13):<br /> error writing file "/public3/home/sc40681/qe-<wbr />test/CrI3/wfn/./CrI3.hub39"<br />......</div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);">The following are the pw.x input files and the pw2bgw.x input files:<br /><span style="background-color: rgb(204, 0, 0);"><b><br /></b></span></div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px;"><span style="background-color: rgb(204, 0, 0);"><br /></span></div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px;"><span style="background-color: rgb(204, 0, 0);"><b><a href="http://pw.in/" target="_blank" data-saferedirecturl="https://www.google.com/url?q=http://pw.in&source=gmail&ust=1761918904002000&usg=AOvVaw1K2F498xLH_y_KIfhJ-ERw" style="text-decoration: underline;">pw.in</a></b></span><span style="color: rgb(34, 34, 34); background-color: rgb(204, 0, 0);"><b>:</b></span></div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);">&CONTROL<br /> prefix='CrI3'<br /> calculation='bands',<br /> pseudo_dir='../../../QE/<wbr />pseudo/ld1',<br /> outdir='./',<br /> restart_mode ='from_scratch'<br /> verbosity='high',<br /> tprnfor=.true.,<br /> tstress=.true.,<br /> forc_conv_thr=1.0d-4,<br /> nstep=100,<br />/<br />&SYSTEM<br /> ibrav= 0,<br /> nat= 8,<br /> ntyp= 2,<br /> nbnd=130<br /> occupations = 'smearing',<br /> smearing = 'gauss',<br /> nspin=4<br /> noncolin = .true.<br /> lspinorb = .true.<br /> starting_magnetization(1)=0.6<br /> starting_magnetization(2)=0.2<br /> degauss = 1.0d-2,<br /> ecutwfc = 50,<br /> ecutrho = 500,<br />/<br />&ELECTRONS<br /> conv_thr = 1.0d-8<br /> mixing_beta = 0.7d0<br /><br />/<br />&IONS<br />/<br />&CELL<br /> press_conv_thr=0.1<br />/<br />ATOMIC_SPECIES<br /> Cr 51.9961 Cr_ONCV_PBE_fr.upf<br /> I 126.90447 I_ONCV_PBE_fr.upf<br />CELL_PARAMETERS (angstrom)<br />6.8670000000 0.0000000000 0.0000000000<br />-3.4335000000 5.9469964478 0.0000000000<br /> 0.0000000000 0.0000000000 18.0000000000<br />ATOMIC_POSITIONS (crystal)<br />Cr 0.333333333 0.666666667 0.000377778<br />Cr 0.666666667 0.333333333 0.999622226<br />I 0.349896669 0.998803318 0.913106084</div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);">I 0.001196661 0.351093352 0.913106084<br />I 0.648906648 0.650103331 0.913106084<br />I 0.650103331 0.001196663 0.086893886<br />I 0.998803318 0.648906648 0.086893886<br />I 0.351093352 0.349896699 0.086893886<br /><br />K_POINTS crystal<br /> 36<br /> 0.000000000 0.000000000 0.000000000 1.0<br /> 0.000000000 0.166666667 0.000000000 1.0<br /> 0.000000000 0.333333333 0.000000000 1.0<br /> 0.000000000 0.500000000 0.000000000 1.0<br /> 0.000000000 0.666666667 0.000000000 1.0<br /> 0.000000000 0.833333333 0.000000000 1.0<br /> 0.166666667 0.000000000 0.000000000 1.0<br /> 0.166666667 0.166666667 0.000000000 1.0<br /> 0.166666667 0.333333333 0.000000000 1.0<br /> 0.166666667 0.500000000 0.000000000 1.0<br /> 0.166666667 0.666666667 0.000000000 1.0<br /> 0.166666667 0.833333333 0.000000000 1.0<br /> 0.333333333 0.000000000 0.000000000 1.0<br /> 0.333333333 0.166666667 0.000000000 1.0<br /> 0.333333333 0.333333333 0.000000000 1.0<br /> 0.333333333 0.500000000 0.000000000 1.0<br /> 0.333333333 0.666666667 0.000000000 1.0<br /> 0.333333333 0.833333333 0.000000000 1.0<br /> 0.500000000 0.000000000 0.000000000 1.0<br /> 0.500000000 0.166666667 0.000000000 1.0<br /> 0.500000000 0.333333333 0.000000000 1.0<br /> 0.500000000 0.500000000 0.000000000 1.0<br /> 0.500000000 0.666666667 0.000000000 1.0<br /> 0.500000000 0.833333333 0.000000000 1.0<br /> 0.666666667 0.000000000 0.000000000 1.0<br /> 0.666666667 0.166666667 0.000000000 1.0<br /> 0.666666667 0.333333333 0.000000000 1.0<br /> 0.666666667 0.500000000 0.000000000 1.0</div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);"> 0.666666667 0.666666667 0.000000000 1.0<br /> 0.666666667 0.833333333 0.000000000 1.0<br /> 0.833333333 0.000000000 0.000000000 1.0<br /> 0.833333333 0.166666667 0.000000000 1.0<br /> 0.833333333 0.333333333 0.000000000 1.0<br /> 0.833333333 0.500000000 0.000000000 1.0<br /> 0.833333333 0.666666667 0.000000000 1.0<br /> 0.833333333 0.833333333 0.000000000 1.0<br /><br />HUBBARD (ortho-atomic)<br />U Cr-3d 1.5<br />J Cr-3d 0.5</div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);"><br /></div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px;"><span style="color: rgb(17, 85, 204); background-color: rgb(255, 0, 0);"><b><a href="http://pw2bgw.in/" target="_blank" data-saferedirecturl="https://www.google.com/url?q=http://pw2bgw.in&source=gmail&ust=1761918904002000&usg=AOvVaw0hQl0E0uGinJGlxE7hA1ka" style="text-decoration: underline;color: rgb(17, 85, 204);">pw2bgw.in</a></b></span><span style="color: rgb(34, 34, 34); background-color: rgb(255, 0, 0);"><b>:</b></span><span style="color: rgb(34, 34, 34);"><br />&input_pw2bgw<br /> prefix = 'CrI3'<br /> real_or_complex = 2<br /> wfng_flag = .true.<br /> wfng_file = 'WFN'<br /> wfng_kgrid = .true.<br /> wfng_nk1 = 6<br /> wfng_nk2 = 6<br /> wfng_nk3 = 1<br /> wfng_dk1 = 0<br /> wfng_dk2 = 0<br /> wfng_dk3 = 0<br />/<br /><br /></span></div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);">Best Wishes,</div><div style="text-align: left; text-indent: 0px; background-color: rgb(255, 255, 255); font-family: Arial, Helvetica, sans-serif; font-size: 13px; color: rgb(34, 34, 34);">MM</div><span style="font-family: 微软雅黑;"><br /></span></article><div style="line-height: 1.43;"><br /></div>