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<p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">I try to plot the Fermisurface of CaFe2As2 using the bands_FS.x routine.<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">I follow example02 of the PP-examples.<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">I receive the error message:</span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">At line 353 of file bands_FS.f90 (unit = 5, file = 'stdin')<br>Fortran runtime error: Bad real number in item 1 of list input<br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">I'm not really familiar with programming, especially not in Fortran.<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">Please can anybody explain this error.<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">Of course I found comunications about runtime-errors in bands_FS.x in this forum, but they cannot give me any hint whats wrong in my case.<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">In the attachment you can find the output of the bandstructure-calculation<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">my input_FS file looks like this:<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">20 36<br>11.4085<br>CaFe2As2_297K<br>15 15 15<br>1.000000 -1.000000 0.000000 <br>0.000000 1.000000 0.330094<br>-1.000000 0.000000 0.330094 <br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">The input file of the bandstructure-calculation is the following:<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}" tolocalestring="function toLocaleString() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"> &CONTROL<br> title = 'CaFe2As2_297K' ,<br> calculation = 'bands' ,<br> wf_collect = .true. ,<br> outdir = './' ,<br> wfcdir = './' ,<br> pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,<br> prefix = 'CaFe2As2_297K' ,<br> /<br> &SYSTEM<br> ibrav = 7,<br> A = 3.872 ,<br> B = 3.872 ,<br> C = 11.73 ,<br> cosAB = 0 ,<br> cosAC = 0 ,<br> cosBC = 0 ,<br> nat = 5,<br> ntyp = 3,<br> ecutwfc = 160 ,<br> nbnd = 40,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'gaussian' ,<br> exxdiv_treatment = 'gygi-baldereschi' ,<br> /<br> &ELECTRONS<br> conv_thr = 1.D-8<br> /<br>ATOMIC_SPECIES<br> Ca 40.07800 Ca.pbe-sp-hgh.UPF <br> Fe 55.84700 Fe_ONCV_PBE-1.0.upf <br> As 74.92200 As.pbe-hgh.UPF <br>ATOMIC_POSITIONS angstrom <br> Ca 0.000000000 0.000000000 0.000000000 <br> Fe 0.000000000 1.936000000 2.932500000 <br> Fe 1.936000000 0.000000000 2.932500000 <br> As 0.000000000 0.000000000 4.299045000 <br> As 0.000000000 0.000000000 -4.299045000 <br>K_POINTS <br> 4096<br> 0.000000 0.000000 0.000000 1.00<br> -0.066667 0.000000 0.022006 1.00<br> -0.133333 0.000000 0.044013 1.00<br> -0.200000 0.000000 0.066019 1.00<br> -0.266667 0.000000 0.088025 1.00<br> -0.333333 0.000000 0.110031 1.00<br> -0.400000 0.000000 0.132038 1.00<br> -0.466667 0.000000 0.154044 1.00<br> -0.533333 0.000000 0.176050 1.00<br> -0.600000 0.000000 0.198056 1.00<br> -0.666667 0.000000 0.220063 1.00<br> -0.733333 0.000000 0.242069 1.00<br> -0.800000 0.000000 0.264075 1.00<br> -0.866667 0.000000 0.286081 1.00<br> -0.933333 0.000000 0.308088 1.00<br> -1.000000 0.000000 0.330094 1.00<br> 0.000000 0.066667 0.022006 1.00<br> -0.066667 0.066667 0.044013 1.00<br> -0.133333 0.066667 0.066019 1.00<br> -0.200000 0.066667 0.088025 1.00<br> -0.266667 0.066667 0.110031 1.00<br> -0.333333 0.066667 0.132038 1.00<br> -0.400000 0.066667 0.154044 1.00<br> -0.466667 0.066667 0.176050 1.00<br> -0.533333 0.066667 0.198056 1.00<br> -0.600000 0.066667 0.220063 1.00</span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">Thanks and regards<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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