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<BODY style="FONT-SIZE: 10pt; MARGIN: 10px; FONT-FAMILY: verdana"><FONT
face=Verdana color=#000080 size=2>
<DIV>K_POINTS</DIV>
<DIV> 311</DIV>
<DIV> -0.500 0.500 0.500 1</DIV>
<DIV> -0.495 0.495 0.495 2</DIV>
<DIV> -0.490 0.490 0.490 3</DIV>
<DIV> -0.485 0.485 0.485 4</DIV>
<DIV> -0.480 0.480 0.480 5</DIV>
<DIV> </DIV>
<DIV>You should change the k point set as follows:</DIV>
<DIV>
<DIV>K_POINTS</DIV>
<DIV> 311</DIV>
<DIV> -0.500 0.500 0.500 1</DIV>
<DIV> -0.495 0.495 0.495 1</DIV>
<DIV> -0.490 0.490 0.490 1</DIV>
<DIV> -0.485 0.485 0.485 1</DIV>
<DIV> -0.480 0.480 0.480 1</DIV>
<DIV> </DIV>
<DIV> </DIV></FONT></DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2>2009-02-23 </FONT></DIV><FONT
face=Verdana color=#000080 size=2>
<HR style="WIDTH: 100px" align=left color=#b5c4df SIZE=1>
</FONT>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>yccheng.nju</SPAN>
</FONT></DIV>
<HR color=#b5c4df SIZE=1>
<DIV><FONT face=Verdana size=2><STRONG>发件人：</STRONG> 潘登 </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发送时间：</STRONG> 2009-02-23 12:43:56
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>收件人：</STRONG> pw_forum </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>主题：</STRONG> [Pw_forum] Help me with the
Band Structure Calculation </FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV>Dear All,</DIV>
<DIV></DIV>
<DIV> I was trying to do a Band calculation, and I got a error message like this :</DIV>
<DIV></DIV>
<DIV> from card_kpoints : error # 1</DIV>
<DIV> error or end of file while reading tpiba k points</DIV>
<DIV></DIV>
<DIV>The inputs is :</DIV>
<DIV></DIV>
<DIV> &control</DIV>
<DIV> calculation = 'bands'</DIV>
<DIV> restart_mode='from_scratch'</DIV>
<DIV> prefix='BaNiAs',</DIV>
<DIV> pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',</DIV>
<DIV> outdir='/disk2/xgwan/tmp/'</DIV>
<DIV> wf_collect=.true.</DIV>
<DIV> /</DIV>
<DIV> &system</DIV>
<DIV> ibrav=7,</DIV>
<DIV> celldm(1)=7.7702,</DIV>
<DIV> celldm(3)=2.806,</DIV>
<DIV> nat=10,</DIV>
<DIV> ntyp=3,</DIV>
<DIV> ecutwfc = 40.0</DIV>
<DIV> occupations= 'tetrahedra'</DIV>
<DIV> /</DIV>
<DIV> &electrons</DIV>
<DIV> diagonalization = 'cg'</DIV>
<DIV> mixing_beta = 0.7</DIV>
<DIV> conv_thr = 1.0d-6</DIV>
<DIV> /</DIV>
<DIV>ATOMIC_SPECIES</DIV>
<DIV> Ba 56.00 Ba.pbe-nsp-van.UPF</DIV>
<DIV> Ni 28.00 Ni.pbe-nd-rrkjus.UPF</DIV>
<DIV> As 33.00 As.pbe-n-van.UPF</DIV>
<DIV>ATOMIC_POSITIONS {crystal}</DIV>
<DIV> Ba 0.0000 0.0000 0.0000</DIV>
<DIV> Ba 0.0000 0.0000 0.5000</DIV>
<DIV> Ni 0.5000 0.0000 0.2500</DIV>
<DIV> Ni 0.0000 0.5000 0.2500</DIV>
<DIV> Ni 0.5000 0.0000 0.7500</DIV>
<DIV> Ni 0.0000 0.5000 0.7500</DIV>
<DIV> As 0.0000 0.0000 0.3476</DIV>
<DIV> As 0.0000 0.0000 0.6524</DIV>
<DIV> As 0.0000 0.0000 0.8476</DIV>
<DIV> As 0.0000 0.0000 0.1524</DIV>
<DIV>K_POINTS</DIV>
<DIV> 311</DIV>
<DIV> -0.500 0.500 0.500 1</DIV>
<DIV> -0.495 0.495 0.495 2</DIV>
<DIV> -0.490 0.490 0.490 3</DIV>
<DIV> -0.485 0.485 0.485 4</DIV>
<DIV> -0.480 0.480 0.480 5</DIV>
<DIV>...</DIV>
<DIV>...</DIV>
<DIV></DIV>
<DIV>I knew errors happened in the K_POINTS. And I have checked for many</DIV>
<DIV>times, but I could not find where is the error.Would someone point it</DIV>
<DIV>out for me ? Thanks a lot.</DIV>
<DIV></DIV>
<DIV>Have nice day!</DIV>
<DIV></DIV>
<DIV>Pan Deng</DIV>
<DIV>Nanjing University</DIV>
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