<div dir="auto">ONCV pseudopotential files do not contain atomic orbitale, so there is nothing to project on.<div dir="auto"><br></div><div dir="auto">Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il sab 13 nov 2021, 14:31 Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><font size="2">Dear All,</font></div><div><font size="2"><br></font></div><div><font size="2">I tried to perform calculations using projwfc.x, but the program stopped and the error below appeared<br></font></div><div><font size="2"><br></font></div><div><font size="2"> stopping ...</font></div><font size="2"><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine projwave (1):<br> Cannot project on zero atomic wavefunctions!<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></font><div><br></div><div>I have no idea about this error. Can anyone help me?<br></div><div><br></div><div><font size="2">&PROJWFC<br>prefix='bulk',<br>outdir='./',<br>filproj='proj.bands.dat',<br>DeltaE=0.01,<br>lsym=.true.,<br>/<br></font></div><div><font size="2"><br></font></div><div><font size="2"><br></font></div><div><font size="2"> &CONTROL<br> calculation = 'bands' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/ONCV' ,<br> prefix = 'bulk' ,<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 15.421806291,<br> celldm(3) = 2.454144445,<br> nat = 48,<br> ntyp = 5,<br> ecutwfc = 79 ,<br> ecutrho = 711 ,<br> occupations = 'smearing' ,<br> degauss = 0.03D0 ,<br> smearing = 'mp' ,<br> noncolin = .true. ,<br> lspinorb = .true. ,<br> vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> In 114.8200 In_ONCV_PBE-1.2.upf<br> Sn 118.6900 Sn_ONCV_PBE-1.2.upf<br> Te 127.6000 Te_ONCV_PBE-1.2.upf<br> Ge 72.59000 Ge_ONCV_PBE-1.2.upf <br> Se 78.96000 Se_ONCV_PBE-1.2.upf<br>ATOMIC_POSITIONS angstrom<br>Ge 4.0790493119 2.3557408532 3.4170587550<br>In 0.0002694636 4.7404589669 6.6189070826<br>Ge -0.0016344125 0.0301872032 9.7923360283<br>Ge 4.0795472017 2.4106079193 13.2898138430<br>Ge 0.0000591515 4.7799263236 16.8096867090<br>Sn -0.0027131972 0.0287759057 20.1181658675<br>In 2.0212014360 5.9310024586 3.4645858775<br>Ge 2.0289636534 1.2090430979 6.6796440652<br>Ge -2.0370313986 3.5579580417 9.8086885393<br>Ge 2.0446401622 5.9249574623 13.3333737077<br>Ge 2.0424533301 1.1949705804 16.8265027487<br>Sn -2.0456362727 3.5844823505 20.0746887280<br>In -2.0216153465 5.9316598392 3.4604896621<br>Ge 6.1337415935 1.2070887303 6.6621480719<br>Ge 2.0374996113 3.5556114610 9.7973506224<br>Ge -2.0448610293 5.9242480276 13.3245530764<br>Ge 6.1183606085 1.1944792534 16.8223867398<br>Sn 2.0451000895 3.5856807879 20.0826324651<br>Ge 0.0005765169 2.3532996941 3.3710102652<br>Sn 4.0799291070 4.7374352087 6.6324086058<br>Ge 4.0814959590 0.0161485715 9.8129415425<br>Ge 0.0004174216 2.3927730323 13.3188566119<br>Ge 4.0804265783 4.7668684758 16.8444434495<br>In 4.0817749314 0.0267356578 20.1255258387<br>Se 2.0438811654 5.9609484919 18.3234188274<br>Se 4.0762435885 2.3836840590 18.3079938134<br>Se 0.0022704824 2.3768048698 18.3107040111<br>Se -2.0456619654 5.9651890319 18.3204960157<br>Te -2.0384057746 3.5770656794 15.0634122120<br>Te -0.0010346801 0.0280112146 15.0542948190<br>Te 4.0794536100 0.0264031790 15.0387748611<br>Te 2.0366685620 3.5775896028 15.0621758199<br>Te 2.0412068925 1.2137351442 11.5776188345<br>Te 0.0000253479 4.7535212440 11.5771385234<br>Te 4.0778714436 4.7509773728 11.5562957272<br>Te 6.1175852155 1.2129072613 11.5796657054<br>Se 2.0344071567 5.9859981565 8.3263482680<br>Se 4.0804446923 2.3446285683 8.3050296736<br>Se -0.0038554751 2.3449123123 8.2902015596<br>Se -2.0364767318 5.9825997252 8.3317668496<br>Se -2.0475903335 3.4202645913 4.9962576848<br>Se 0.0009450394 0.1491850330 5.0960837777<br>Se 4.0770717836 0.1510957468 5.1121225513<br>Se 2.0457654307 3.4174985157 4.9999322961<br>Se 2.0244612923 1.2352374339 1.8175539219<br>Se -0.0024465720 4.6710668096 1.7993247490<br>Se 4.0819751445 4.6894743314 1.8087753819<br>Se 6.1346094708 1.2375994064 1.8159705186<br>K_POINTS crystal_b<br>5<br> 0.000000 0.000000 0.000000 24<br> 0.666655 -0.333333 0.000000 12<br> 0.500000 0.000000 0.000000 21<br> 0.000000 0.000000 0.000000 5 <br> 0.000000 0.000000 0.500000 1<br></font></div><div><font size="2"><br></font></div><div><font size="2"><br></font></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/ONCV' ,<br> prefix = 'bulk' ,<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 15.421806291,<br> celldm(3) = 2.454144445,<br> nat = 48,<br> ntyp = 5,<br> ecutwfc = 79 ,<br> ecutrho = 711 ,<br> occupations = 'smearing' ,<br> degauss = 0.03D0 ,<br> smearing = 'mp' ,<br> noncolin = .true. ,<br> lspinorb = .true. ,<br> vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> In 114.8200 In_ONCV_PBE-1.2.upf<br> Sn 118.6900 Sn_ONCV_PBE-1.2.upf<br> Te 127.6000 Te_ONCV_PBE-1.2.upf<br> Ge 72.59000 Ge_ONCV_PBE-1.2.upf <br> Se 78.96000 Se_ONCV_PBE-1.2.upf<br>ATOMIC_POSITIONS angstrom<br>Ge 4.0790493119 2.3557408532 3.4170587550<br>In 0.0002694636 4.7404589669 6.6189070826<br>Ge -0.0016344125 0.0301872032 9.7923360283<br>Ge 4.0795472017 2.4106079193 13.2898138430<br>Ge 0.0000591515 4.7799263236 16.8096867090<br>Sn -0.0027131972 0.0287759057 20.1181658675<br>In 2.0212014360 5.9310024586 3.4645858775<br>Ge 2.0289636534 1.2090430979 6.6796440652<br>Ge -2.0370313986 3.5579580417 9.8086885393<br>Ge 2.0446401622 5.9249574623 13.3333737077<br>Ge 2.0424533301 1.1949705804 16.8265027487<br>Sn -2.0456362727 3.5844823505 20.0746887280<br>In -2.0216153465 5.9316598392 3.4604896621<br>Ge 6.1337415935 1.2070887303 6.6621480719<br>Ge 2.0374996113 3.5556114610 9.7973506224<br>Ge -2.0448610293 5.9242480276 13.3245530764<br>Ge 6.1183606085 1.1944792534 16.8223867398<br>Sn 2.0451000895 3.5856807879 20.0826324651<br>Ge 0.0005765169 2.3532996941 3.3710102652<br>Sn 4.0799291070 4.7374352087 6.6324086058<br>Ge 4.0814959590 0.0161485715 9.8129415425<br>Ge 0.0004174216 2.3927730323 13.3188566119<br>Ge 4.0804265783 4.7668684758 16.8444434495<br>In 4.0817749314 0.0267356578 20.1255258387<br>Se 2.0438811654 5.9609484919 18.3234188274<br>Se 4.0762435885 2.3836840590 18.3079938134<br>Se 0.0022704824 2.3768048698 18.3107040111<br>Se -2.0456619654 5.9651890319 18.3204960157<br>Te -2.0384057746 3.5770656794 15.0634122120<br>Te -0.0010346801 0.0280112146 15.0542948190<br>Te 4.0794536100 0.0264031790 15.0387748611<br>Te 2.0366685620 3.5775896028 15.0621758199<br>Te 2.0412068925 1.2137351442 11.5776188345<br>Te 0.0000253479 4.7535212440 11.5771385234<br>Te 4.0778714436 4.7509773728 11.5562957272<br>Te 6.1175852155 1.2129072613 11.5796657054<br>Se 2.0344071567 5.9859981565 8.3263482680<br>Se 4.0804446923 2.3446285683 8.3050296736<br>Se -0.0038554751 2.3449123123 8.2902015596<br>Se -2.0364767318 5.9825997252 8.3317668496<br>Se -2.0475903335 3.4202645913 4.9962576848<br>Se 0.0009450394 0.1491850330 5.0960837777<br>Se 4.0770717836 0.1510957468 5.1121225513<br>Se 2.0457654307 3.4174985157 4.9999322961<br>Se 2.0244612923 1.2352374339 1.8175539219<br>Se -0.0024465720 4.6710668096 1.7993247490<br>Se 4.0819751445 4.6894743314 1.8087753819<br>Se 6.1346094708 1.2375994064 1.8159705186<br>K_POINTS automatic <br> 4 4 1 0 0 0 <br><br></div><font size="2" face="Times New Roman"><span style="white-space:nowrap;height:18px;line-height:18px"><span></span></span></font><font size="2" face="Times New Roman"><br></font><div><hr style="margin:0 0 10px 0;border:0;border-bottom:1px solid #e4e5e6;height:0;line-height:0;font-size:0;padding:20px 0 0 0;width:50px" align="left"><div style="font-size:14px;font-family:Verdana;color:#000"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align:left;text-transform:none;line-height:21px;text-indent:0px;letter-spacing:normal;font-variant:normal;text-decoration:none;word-spacing:0px;display:inline!important;white-space:normal;float:none;background-color:transparent">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: <a href="mailto:jibiaoli@yznu.edu.cn" target="_blank" rel="noreferrer">jibiaoli@yznu.edu.cn</a>, <a href="mailto:jibiaoli@foxmail.com" target="_blank" rel="noreferrer">jibiaoli@foxmail.com</a>, <a href="mailto:jibiao.li@hotmail.com" target="_blank" rel="noreferrer">jibiao.li@hotmail.com</a></b></font></i></div>
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