[Pw_forum] (no subject)
hamed asadi
hasadi at mail.kntu.ac.ir
Mon Jul 18 12:45:48 CEST 2016
Greetings to all ;
i run my bands as ban.in input file to plot band structure but i faced following error every time:
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 4.46E-12, avg # of iterations =118.6
total cpu time spent up to now is 88992.3 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
Writing output data file pwscf.save
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine create_directory: (13):
/home/hamed/Desktop/project28/out/pwscf.save/K00001 non existent or non writable
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
and this is my input file:
&CONTROL
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
etot_conv_thr = 1.0E-8 ,
forc_conv_thr = 1.0D-8 ,
outdir='/home/hamed/Desktop/project28/out',
pseudo_dir = '/home/hamed/Desktop/project28/pp',
wf_collect=.true.
tprnfor = .true.
tstress = .true.
/
&SYSTEM
ibrav = 4,
celldm(1) =23.283769446,
celldm(3) =1.217393089 ,
nbnd = 140,
nat = 55,
ntyp = 6,
ecutwfc = 35 ,
ecutrho = 280,
occupations = 'smearing' ,
degauss= 0.01 ,
smearing= 'gaussian',
/
&ELECTRONS
conv_thr = 1.D-8 ,
/
&IONS
ion_dynamics= 'bfgs'
/
&CELL
cell_dynamics = 'bfgs' ,
cell_factor = 2
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF
B 10.811 B.pbe-n-rrkjus_psl.0.1.UPF
Cu 63.546 Cu.pbe-dn-rrkjus_psl.0.2.UPF
O 15.9994 O.pbe-n-rrkjus_psl.0.1.UPF
H 1.008 H.pbe-rrkjus_psl.0.1.UPF
S 32.065 S.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
C 1.253056058 0.728499925 5.793572760
C 0.020293668 1.433308310 5.779304528
C 0.013091566 2.851767406 5.833620281
C -1.214509316 3.567497104 5.800680517
C -1.220772638 4.988579301 5.840754158
C -2.445229766 5.704078649 5.783354954
C -2.439489676 7.124066129 5.803688291
C -3.672105390 7.836981110 5.783115733
C -3.672255326 9.262338756 5.785523850
C -4.906665921 9.975276746 5.780259612
C 3.723833065 0.728382393 5.784090751
C 2.488588506 1.449296816 5.827831717
C 2.489074693 2.860548478 5.930868913
C 1.230271317 3.565507359 5.970973772
C 1.199357126 4.960176219 6.133051277
C 0.005825169 5.685248072 5.986543101
C 0.024508305 7.128782752 5.958253155
C -1.197846037 7.834048948 5.849330785
C -1.204275478 9.263962015 5.800326425
C -2.437910514 9.975111777 5.781241420
C 6.186051288 0.726295568 5.737122762
C 4.957321026 1.432434187 5.757412150
C 4.965384898 2.850890115 5.791204313
C 3.748968289 3.565373447 5.928307246
C 3.781839565 4.958456614 6.069348414
B 2.501143952 5.705435056 6.582467008
C 2.488729089 7.196591462 6.101120411
C 1.264451189 7.867480911 5.968349551
C 1.254447527 9.277958696 5.828269510
C 0.022422559 9.979978601 5.778190727
C 8.649505485 0.730362314 5.730331715
C 7.418813822 1.437955850 5.716467520
C 7.421656703 2.857576569 5.713931715
C 6.192754793 3.566826544 5.757259958
C 6.199234394 4.988032075 5.791823121
C 4.972068230 5.684154180 5.924865660
C 4.952351014 7.128064167 5.921472082
C 3.712860290 7.866751713 5.948847655
C 3.722625982 9.277557595 5.821159905
C 2.488547895 9.982803891 5.790090550
C 11.112672153 0.727222553 5.749382346
C 9.879980804 1.438630710 5.727904922
C 9.878323078 2.858075210 5.734196731
C 8.650019464 3.569241044 5.718687980
C 8.650167652 4.992757303 5.739913932
C 7.424026573 5.703939579 5.759442241
C 7.416917977 7.123902594 5.785831667
C 6.174593757 7.833851539 5.825220016
C 6.181248117 9.264492572 5.791622945
C 4.954812626 9.980312862 5.775515750
Cu 1.896423418 5.707377314 9.659955804
O 2.623028261 5.723778529 8.066088705
S 1.342254238 5.730256612 11.690703440
H 2.342160825 5.032112322 12.301434219
H 0.484635755 4.683834683 11.835704857
K_POINTS {tpiba}
151
0 0 0 1
0.01 0 0 1
0.02 0 0 1
0.03 0 0 1
0.04 0 0 1
0.05 0 0 1
0.06 0 0 1
0.07 0 0 1
0.08 0 0 1
0.09 0 0 1
0.1 0 0 1
0.11 0 0 1
0.12 0 0 1
0.13 0 0 1
0.14 0 0 1
0.15 0 0 1
0.16 0 0 1
0.17 0 0 1
0.18 0 0 1
0.19 0 0 1
0.2 0 0 1
0.21 0 0 1
0.22 0 0 1
0.23 0 0 1
0.24 0 0 1
0.25 0 0 1
0.26 0 0 1
0.27 0 0 1
0.28 0 0 1
0.29 0 0 1
0.3 0 0 1
0.31 0 0 1
0.32 0 0 1
0.33 0 0 1
0.34 0 0 1
0.35 0 0 1
0.36 0 0 1
0.37 0 0 1
0.38 0 0 1
0.39 0 0 1
0.4 0 0 1
0.41 0 0 1
0.42 0 0 1
0.43 0 0 1
0.44 0 0 1
0.45 0 0 1
0.46 0 0 1
0.47 0 0 1
0.48 0 0 1
0.49 0 0 1
0.5 0 0 1
0.49666 0.0066 0 1
0.49332 0.0132 0 1
0.48998 0.0198 0 1
0.48664 0.0264 0 1
0.4833 0.033 0 1
0.47996 0.0396 0 1
0.47662 0.0462 0 1
0.47328 0.0528 0 1
0.46994 0.0594 0 1
0.4666 0.066 0 1
0.46326 0.0726 0 1
0.45992 0.0792 0 1
0.45658 0.0858 0 1
0.45324 0.0924 0 1
0.4499 0.099 0 1
0.44656 0.1056 0 1
0.44322 0.1122 0 1
0.43988 0.1188 0 1
0.43654 0.1254 0 1
0.4332 0.132 0 1
0.42986 0.1386 0 1
0.42652 0.1452 0 1
0.42318 0.1518 0 1
0.41984 0.1584 0 1
0.4165 0.165 0 1
0.41316 0.1716 0 1
0.40982 0.1782 0 1
0.40648 0.1848 0 1
0.40314 0.1914 0 1
0.3998 0.198 0 1
0.39646 0.2046 0 1
0.39312 0.2112 0 1
0.38978 0.2178 0 1
0.38644 0.2244 0 1
0.3831 0.231 0 1
0.37976 0.2376 0 1
0.37642 0.2442 0 1
0.37308 0.2508 0 1
0.36974 0.2574 0 1
0.3664 0.264 0 1
0.36306 0.2706 0 1
0.35972 0.2772 0 1
0.35638 0.2838 0 1
0.35304 0.2904 0 1
0.3497 0.297 0 1
0.34636 0.3036 0 1
0.34302 0.3102 0 1
0.33968 0.3168 0 1
0.33634 0.3234 0 1
0.333 0.333 0 1
0.32634 0.32634 0 1
0.31968 0.31968 0 1
0.31302 0.31302 0 1
0.30636 0.30636 0 1
0.2997 0.2997 0 1
0.29304 0.29304 0 1
0.28638 0.28638 0 1
0.27972 0.27972 0 1
0.27306 0.27306 0 1
0.2664 0.2664 0 1
0.25974 0.25974 0 1
0.25308 0.25308 0 1
0.24642 0.24642 0 1
0.23976 0.23976 0 1
0.2331 0.2331 0 1
0.22644 0.22644 0 1
0.21978 0.21978 0 1
0.21312 0.21312 0 1
0.20646 0.20646 0 1
0.1998 0.1998 0 1
0.19314 0.19314 0 1
0.18648 0.18648 0 1
0.17982 0.17982 0 1
0.17316 0.17316 0 1
0.1665 0.1665 0 1
0.15984 0.15984 0 1
0.15318 0.15318 0 1
0.14652 0.14652 0 1
0.13986 0.13986 0 1
0.1332 0.1332 0 1
0.12654 0.12654 0 1
0.11988 0.11988 0 1
0.11322 0.11322 0 1
0.10656 0.10656 0 1
0.0999 0.0999 0 1
0.09324 0.09324 0 1
0.08658 0.08658 0 1
0.07992 0.07992 0 1
0.07326 0.07326 0 1
0.0666 0.0666 0 1
0.05994 0.05994 0 1
0.05328 0.05328 0 1
0.04662 0.04662 0 1
0.03996 0.03996 0 1
0.0333 0.0333 0 1
0.02664 0.02664 0 1
0.01998 0.01998 0 1
0.01332 0.01332 0 1
0.00666 0.00666 0 1
0 0 0 1
I am very grateful if you help me .
your sincerely;
Hamed asadi
K.N.TOOSI university of technology
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