<html><body><div style="color:#000; background-color:#fff; font-family:Arabic Transparent, Arial;font-size:12pt"><div dir="ltr">Dear all</div><div dir="ltr"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr">I done a calculation of relax for phonon calculation.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr">after 5 scf, encounter with this error:</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr"> <span style="font-weight: bold;">from cdiaghg : error
# 1212</span><br style="font-weight: bold;"><span style="font-weight: bold;"> info =/= 0</span><br style="font-weight: bold;">I completely search the user guid of pwscf and chang the digonalization davidson to 'cg' ,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr">but after 100 iteration the program not converge.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr">iteration #100 ecut= 50.00 Ry beta=0.40<br> CG style
diagonalization<br> c_bands: 4 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> ethr = 1.34E-15, avg # of iterations = 3.6<br><br> total cpu time spent up to now is 172186.6 secs<br><br> total energy = -911.57265263 Ry<br> Harris-Foulkes
estimate = -911.57265263 Ry<br> estimated scf accuracy < 6.8E-11 Ry<br><br> End of self-consistent calculation<br><br> <span style="font-weight: bold;"> convergence NOT achieved after 100 iterations: stopping</span><br style="font-weight: bold;"></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr">please guid me.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr"><br></div><div style="color: rgb(0, 0, 0); font-size:
16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr">input file:</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Arabic Transparent,Arial; background-color: transparent; font-style: normal;" dir="ltr">&CONTROL<br> title = cnt-3layer ,<br> calculation = 'relax'
,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/tmp/' ,<br> pseudo_dir = '/home/espresso-4.3.2/pseudo/' ,<br> prefix = c-nano ,<br> nstep = 1000<br> forc_conv_thr =
1.0d-5<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) =43 ,<br> celldm(3) = 0.374429427,<br> nat =
80,<br> ntyp = 1,<br> ecutwfc = 50 ,<br> occupations = 'smearing' ,<br> degauss = 0.05 ,<br> smearing = 'methfessel-paxton' ,<br> /<br> &ELECTRONS<br> mixing_beta = 0.4<br> conv_thr = 1.0d-11<br> diagonalization ='cg'
<br>/<br> &IONS<br>/<br>ATOMIC_SPECIES<br> C 12.01078 C.pbe-mt_gipaw.UPF <br>ATOMIC_POSITIONS angstrom <br>C 3.970836050 -0.000000000 0.709551154<br>C 3.776382282 1.225639202 1.420659842<br>C 3.211760392 2.330809691 0.709413280<br>C 2.332574943 3.206689758 1.420591386<br>C 1.225890313 3.768320546 0.709463734<br>C -0.000000000 3.961603606 1.420594357<br>C -1.225890313 3.768320546
0.709463734<br>C -2.332574943 3.206689758 1.420591386<br>C -3.211760392 2.330809691 0.709413280<br>C -3.776382282 1.225639202 1.420659842<br>C -3.970836050 0.000000000 0.709551154<br>C -3.776382282 -1.225639202 1.420659842<br>C -3.211760392 -2.330809691 0.709370036<br>C -2.332574943 -3.206689758 1.420591386<br>C -1.225890313 -3.768320546 0.709463734<br>C 0.000000000 -3.961603606 1.420594357<br>C
1.225890313 -3.768320546 0.709463734<br>C 2.332574943 -3.206689758 1.420591386<br>C 3.211760392 -2.330809691 0.709413280<br>C 3.776382282 -1.225639202 1.420659842<br>C 3.970400243 0.000000000 3.550792778<br>C 3.776204243 1.225565038 2.839421882<br>C 3.211511103 2.330561772 3.550644953<br>C 2.332414990 3.206307574 2.839386749<br>C 1.225800934 3.768072527 3.550616602<br>C 0.000000000
3.961848932 2.839439960<br>C -1.225800934 3.768072527 3.550616602<br>C -2.332414990 3.206307574 2.839386749<br>C -3.211511103 2.330561772 3.550644953<br>C -3.776204243 1.225565038 2.839421882<br>C -3.970400243 0.000000000 3.550792778<br>C -3.776204243 -1.225565038 2.839421882<br>C -3.211511103 -2.330561772 3.550644953<br>C -2.332414990 -3.206307574 2.839386749<br>C -1.225800934 -3.768072527
3.550616602<br>C -0.000000000 -3.961848932 2.839439960<br>C 1.225800934 -3.768072527 3.550616602<br>C 2.332414990 -3.206307574 2.839386749<br>C 3.211511103 -2.330561772 3.550644953<br>C 3.776204243 -1.225565038 2.839421882<br>C 3.776382282 -1.225639202 -1.420659842<br>C 3.211760392 -2.330809691 -0.709448085<br>C 2.332574943 -3.206689758 -1.420617295<br>C 1.225890313 -3.768320546 -0.709463734<br>C
0.000000000 -3.961603606 -1.420594357<br>C -1.225890313 -3.768320546 -0.709463734<br>C -2.332574943 -3.206689758 -1.420591386<br>C -3.211760392 -2.330809691 -0.709413280<br>C -3.776382282 -1.225639202 -1.420659842<br>C -3.970836050 -0.000000000 -0.709551154<br>C -3.776382282 1.225639202 -1.420659842<br>C -3.211760392 2.330809691 -0.709413280<br>C -2.332574943 3.206689758 -1.420591386<br>C -1.225890313 3.768320546 -0.709463734<br>C -0.000000000
3.961603606 -1.420594357<br>C 1.225890313 3.768320546 -0.709463734<br>C 2.332574943 3.206689758 -1.420591386<br>C 3.211760392 2.330809691 -0.709413280<br>C 3.776382282 1.225639202 -1.420659842<br>C 3.970836050 0.000000000 -0.709551154<br>C 3.776204243 -1.225565038 -2.839421882<br>C 3.211511103 -2.330561772 -3.550644953<br>C 2.332414990 -3.206307574 -2.839386749<br>C 1.225800934 -3.768072527
-3.550616602<br>C -0.000000000 -3.961848932 -2.839439960<br>C -1.225800934 -3.768072527 -3.550616602<br>C -2.332414990 -3.206307574 -2.839386749<br>C -3.211511103 -2.330561772 -3.550644953<br>C -3.776204243 -1.225565038 -2.839421882<br>C -3.970400243 0.000000000 -3.550792778<br>C -3.776204243 1.225565038 -2.839421882<br>C -3.211511103 2.330561772 -3.550644953<br>C -2.332414990 3.206307574 -2.839386749<br>C -1.225800934 3.768072527
-3.550616602<br>C 0.000000000 3.961848932 -2.839439960<br>C 1.225800934 3.768072527 -3.550616602<br>C 2.332414990 3.206307574 -2.839386749<br>C 3.211511103 2.330561772 -3.550644953<br>C 3.776204243 1.225565038 -2.839421882<br>C 3.970400243 -0.000000000 -3.550792778<br>K_POINTS automatic <br> 1 1 7 1 1 1 <br><br></div></div></body></html>