<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear All,</div><div><br></div><div>I tried to perform calculations of charge density differences, everything is okay but the last step stopped with the error message below</div><div><br><br> Calling punch_plot, plot_num = 0<br> Writing data to file dif_den_2d<br> Reading data from file dif_den_2d<br> Reading data from file 1_den_2d<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine chdens (1):<br> incompatible nr1x or nr2x<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</div><div><br></div><div>I failed to figure out a solution for this problem. Can anyone help me ? I look forward to receiving your solution.<br></div><div><br></div><div>1.scf.inp<br></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/PAW/' ,<br> prefix = '1' ,<br> /<br> &SYSTEM<br> ibrav = 8,<br> celldm(1) = 6.304348477,<br> celldm(2) = 1.262045157,<br> celldm(3) = 3.083983323,<br> nat = 4,<br> ntyp = 1,<br> ecutwfc = 45 ,<br> ecutrho = 411 ,<br> input_dft = 'vdw-df2-c09' ,<br> occupations = 'smearing' ,<br> degauss = 0.02D0 ,<br> smearing = 'gaussian' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> P 30.974 P.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>P 0.0000000000 2.4094683060 4.0537387833<br>P 1.6680581066 3.9060250702 4.0537379629<br>P 1.6680581066 0.3043042415 6.2347888040<br>P 0.0000000000 1.8008610056 6.2347879836<br>K_POINTS automatic <br> 10 7 3 0 0 0 <br></div><div><br></div><div><br></div><div>2.scf.inp</div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/PAW/' ,<br> prefix = '2' ,<br> /<br> &SYSTEM<br> ibrav = 8,<br> celldm(1) = 6.304348477,<br> celldm(2) = 1.262045157,<br> celldm(3) = 3.083983323,<br> nat = 4,<br> ntyp = 1,<br> ecutwfc = 45 ,<br> ecutrho = 411 ,<br> input_dft = 'vdw-df2-c09' ,<br> occupations = 'smearing' ,<br> degauss = 0.02D0 ,<br> smearing = 'gaussian' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> P 30.974 P.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>P 1.6680581066 1.8008597167 1.0905225510<br>P 0.0000000000 0.3043035013 1.0905229353<br>P 1.6680581066 2.4094695950 9.1980042159<br>P 0.0000000000 3.9060258103 9.1980038315<br>K_POINTS automatic <br> 10 7 3 0 0 0 <br></div><div><br></div><div>bulk.scf.inp</div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/PAW/' ,<br> prefix = 'bulk' ,<br> /<br> &SYSTEM<br> ibrav = 8,<br> celldm(1) = 6.304348477,<br> celldm(2) = 1.262045157,<br> celldm(3) = 3.083983323,<br> nat = 8,<br> ntyp = 1,<br> ecutwfc = 45 ,<br> ecutrho = 411 ,<br> input_dft = 'vdw-df2-c09' ,<br> occupations = 'smearing' ,<br> degauss = 0.02D0 ,<br> smearing = 'gaussian' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> P 30.974 P.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>P 0.0000000000 2.4094683060 4.0537387833<br>P 1.6680581066 3.9060250702 4.0537379629<br>P 1.6680581066 1.8008597167 1.0905225510<br>P 0.0000000000 0.3043035013 1.0905229353<br>P 1.6680581066 2.4094695950 9.1980042159<br>P 0.0000000000 3.9060258103 9.1980038315<br>P 1.6680581066 0.3043042415 6.2347888040<br>P 0.0000000000 1.8008610056 6.2347879836<br>K_POINTS automatic <br> 10 7 3 0 0 0 <br></div><div><br></div><div><br></div><div>1_den_2d.pp.in</div><div> &INPUTPP<br> prefix = '1' ,<br> outdir = './' ,<br> filplot = '1_den_2d' ,<br> plot_num = 0,<br> /<br> &PLOT<br> nfile = 1 ,<br> weight(1) = 1.0,<br> fileout = '1_den_2d.xsf' ,<br> iflag = 2 ,<br> output_format = 3 ,<br> e1(1) = 0,<br> e1(2) = 1.379804477,<br> e1(3) = 0,<br> e2(1) = 0,<br> e2(2) = 0,<br> e2(3) = 3.390902419,<br> x0(1) = 0.5,<br> x0(2) = 0,<br> x0(3) = 0,<br> nx = 56 ,<br> ny = 138 ,<br> /<br></div><div><br></div><div>2_den_2d.pp.in</div><div> &INPUTPP<br> prefix = '2' ,<br> outdir = './' ,<br> filplot = '2_den_2d' ,<br> plot_num = 0,<br> /<br> &PLOT<br> nfile = 1 ,<br> weight(1) = 1.0,<br> fileout = '2_den_2d.xsf' ,<br> iflag = 2 ,<br> output_format = 3 ,<br> e1(1) = 0,<br> e1(2) = 1.379804477,<br> e1(3) = 0,<br> e2(1) = 0,<br> e2(2) = 0,<br> e2(3) = 3.390902419,<br> x0(1) = 0.5,<br> x0(2) = 0,<br> x0(3) = 0,<br> nx = 56 ,<br> ny = 138 ,<br> /<br></div><div><br></div><div>dif_den_2d.pp.in</div><div> &INPUTPP<br> prefix = 'bulk' ,<br> outdir = './' ,<br> filplot = 'dif_den_2d' ,<br> plot_num = 0,<br> /<br> &PLOT<br> nfile = 3 ,<br> filepp(1) = 'dif_den_2d',<br> filepp(2) = '1_den_2d',<br> filepp(3) = '2_den_2d',<br> weight(1) = 1.0,<br> weight(2) = -1.0,<br> weight(3) = -1.0,<br> fileout = 'dif_den_2d.xsf' ,<br> iflag = 2 ,<br> output_format = 3 ,<br> e1(1) = 0,<br> e1(2) = 1.379804477,<br> e1(3) = 0,<br> e2(1) = 0,<br> e2(2) = 0,<br> e2(3) = 3.390902419,<br> x0(1) = 0.5,<br> x0(2) = 0,<br> x0(3) = 0,<br> nx = 56 ,<br> ny = 138 ,<br> /<br><br></div><div><br></div><br><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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