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<body class='hmmessage'>Dear all,<BR>
<BR>
Thank you for <EM>Lorenzo Paulatto's </EM>reply. I have done the 'scf' calculation with the default<BR>
disk_io. And the projwf.x calculation could be done smoothly. But the nscf calculation was <BR>
still something wrong. The nscf output file still with a warning that<BR>
Band Structure Calculation<BR> Davidson diagonalization with overlap<BR> WARNING: 14 eigenvalues not converged<BR>
Than I thought this may because of the gamma point calculation. So I changed the k-point<BR>
mesh to 2X2X1. But the cholesky decomposition problem occurred during the nscf calculation.<BR>
<BR>
To better understand the problem, I'll give my input file for nscf calculation. the coordinate is <BR>
from the previous relax calculation.<BR>
<BR>
&CONTROL<BR> title = 'Anatase_101_1X3_50_500' ,<BR> calculation = 'nscf' ,<BR> restart_mode = 'from_scratch' ,<BR> outdir = '/home/vega/espresso-4.0/TiO2/Anatase/101/' ,<BR> wfcdir = '/tmp/' ,<BR> pseudo_dir = '/home/vega/espresso-4.0/pseudo/' ,<BR> prefix = 'Anatase_101_1X3_50_500' ,<BR> etot_<FONT face="">conv_thr</FONT> = 0.0005 ,<BR> forc_<FONT face="">conv_thr</FONT> = 0.0011668141375 ,<BR> nstep = 1000 ,<BR> /<BR> &SYSTEM<BR> ibrav = 8,<BR> celldm(1) = 19.5395,<BR> celldm(2) = 1.09960,<BR> celldm(3) = 1.72824,<BR> nat = 72,<BR> ntyp = 2,<BR> ecutwfc = 50 ,<BR> ecutrho = 500 ,<BR> /<BR> &ELECTRONS<BR> electron_maxstep = 1000,<BR> conv_thr = 1d-8 ,<BR> /<BR>ATOMIC_SPECIES<BR> Ti 47.86700 Ti.pw91-sp-van_ak.UPF <BR> O 15.99940 <FONT face="">O.pw91-van_ak.UPF</FONT> <BR>ATOMIC_POSITIONS angstrom <BR>Ti 2.705000000 1.895000000 0.731000000 0 0 0<BR>Ti 4.088029892 1.895099246 4.442701913<BR>Ti 7.875000000 0.000000000 0.731000000 0 0 0<BR>Ti 9.258126398 0.000112350 4.442537339<BR>Ti 0.467000000 0.000000000 1.612000000 0 0 0<BR>Ti 1.722094411 0.000128162 5.084441577<BR>Ti 5.637000000 1.895000000 1.612000000 0 0 0<BR>Ti 6.891944371 1.895169000 5.084434718<BR>O 2.323000000 0.000000000 0.881000000 0 0 0<BR>O 3.688596839 0.000131731 4.459388032<BR>O 0.850000000 1.895000000 1.462000000 0 0 0<BR>O 2.255763183 1.895180831 5.291602661<BR>O 9.730000000 0.000000000 0.000000000 0 0 0<BR>O 0.810046420 0.000140092 3.553838348<BR>O 8.951000000 0.000000000 2.344000000 0 0 0<BR>O 0.086181034 0.000117179 5.897424380<BR>O 7.493000000 1.895000000 0.881000000 0 0 0<BR>O 8.858544520 1.895007861 4.459227191<BR>O 6.020000000 0.000000000 1.462000000 0 0 0<BR>O 7.425660950 0.000122473 5.291647079<BR>O 4.560000000 1.895000000 0.000000000 0 0 0<BR>O 5.979795208 1.895048385 3.553757785<BR>O 3.781000000 1.895000000 2.344000000 0 0 0<BR>O 5.255954630 1.895416907 5.897410181<BR>Ti 2.705000000 5.685000000 0.731000000 0 0 0<BR>Ti 4.088163820 5.684976660 4.442456424<BR>Ti 7.875000000 3.790000000 0.731000000 0 0 0<BR>Ti 9.257986672 3.789993347 4.442741191<BR>Ti 0.467000000 3.790000000 1.612000000 0 0 0<BR>Ti 1.722025586 3.789919332 5.084452567<BR>Ti 5.637000000 5.685000000 1.612000000 0 0 0<BR>Ti 6.892007257 5.684967660 5.084409356<BR>O 2.323000000 3.790000000 0.881000000 0 0 0<BR>O 3.688611476 3.790077951 4.459218356<BR>O 0.850000000 5.685000000 1.462000000 0 0 0<BR>O 2.255751964 5.684979863 5.291624584<BR>O 9.730000000 3.790000000 0.000000000 0 0 0<BR>O 0.809880177 3.789997972 3.553798474<BR>O 8.951000000 3.790000000 2.344000000 0 0 0<BR>O 0.086020093 3.789707926 5.897442616<BR>O 7.493000000 5.685000000 0.881000000 0 0 0<BR>O 8.858536904 5.684975329 4.459341712<BR>O 6.020000000 3.790000000 1.462000000 0 0 0<BR>O 7.425685241 3.789923135 5.291562160<BR>O 4.560000000 5.685000000 0.000000000 0 0 0<BR>O 5.979963647 5.684980051 3.553775805<BR>O 3.781000000 5.685000000 2.344000000 0 0 0<BR>O 5.256105682 5.684967206 5.897363232<BR>Ti 2.705000000 9.475000000 0.731000000 0 0 0<BR>Ti 4.088030765 9.474858391 4.442666625<BR>Ti 7.875000000 7.580000000 0.731000000 0 0 0<BR>Ti 9.257989986 7.579955980 4.442781034<BR>Ti 0.467000000 7.580000000 1.612000000 0 0 0<BR>Ti 1.722038923 7.580052383 5.084443898<BR>Ti 5.637000000 9.475000000 1.612000000 0 0 0<BR>Ti 6.891925555 9.474759050 5.084464803<BR>O 2.323000000 7.580000000 0.881000000 0 0 0<BR>O 3.688606225 7.579882807 4.459214611<BR>O 0.850000000 9.475000000 1.462000000 0 0 0<BR>O 2.255761915 9.474781120 5.291594612<BR>O 9.730000000 7.580000000 0.000000000 0 0 0<BR>O 0.809874524 7.579996236 3.553797216<BR>O 8.951000000 7.580000000 2.344000000 0 0 0<BR>O 0.086036275 7.580229348 5.897454520<BR>O 7.493000000 9.475000000 0.881000000 0 0 0<BR>O 8.858544796 9.474921534 4.459289341<BR>O 6.020000000 7.580000000 1.462000000 0 0 0<BR>O 7.425679676 7.580009180 5.291598539<BR>O 4.560000000 9.475000000 0.000000000 0 0 0<BR>O 5.979803382 9.474838611 3.553782132<BR>O 3.781000000 9.475000000 2.344000000 0 0 0<BR>O 5.255933180 9.474558506 5.897415287<BR>K_POINTS gamma # if I set it to gamma the output file said the warning I mentioned above<BR>
# if I set it to 2X2X1 the cholesky decomposition problem occurred<BR>
#end of the input file<BR>
<BR>
By the way, I use the 5 CPUs with 20 cores for the calculation.<BR>
The job is big, I can't test it with serial instead of parallel. <BR>
<BR>
How could I handle this. Thank you for reading.<BR><BR>
vega<BR>
<BR><FONT face="" size=4><SPAN style="FONT-FAMILY: Lucida Handwriting,Cursive">Vega Lew</SPAN></FONT><BR>PH.D Candidate in Chemical Engineering<BR>State Key Laboratory of Materials-oriented Chemical Engineering<BR>College of Chemistry and Chemical Engineering<BR>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<BR><BR>
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