<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><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; " class="left"><span class="tcolor"></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; orphans: 2; float: none; -webkit-text-stroke-width: 0px; 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: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div>








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