<html><head><meta http-equiv='Content-Type' content='text/html; charset=UTF-8'></head><body style=line-height: 1.5;font-family: "微软雅黑"><div style="font-family: 微软雅黑;"><div><br></div><div><span style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;">Dear all:</span><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">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="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">CrI3.hubnoS1, CrI3.hubnoS2,...</div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">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="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">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="font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><span style="background-color: rgb(204, 0, 0);"><br></span></div><div style="font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><span style="background-color: rgb(204, 0, 0);"><b style=""><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="">pw.in</a><font color="#222222">:</font></b></span></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&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<br></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">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<br></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 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<br></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><br></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><span style="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="color: rgb(17, 85, 204);">pw2bgw.in</a>:</b></span><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></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">Best Wishes,</div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">MM</div><br></div></div><!--😀--></body></html>