[Pw_forum] something strange with my nscf and projwfc calculations
vega lew
vegalew at hotmail.com
Thu Jul 17 19:11:36 CEST 2008
Dear all,
Thank you for Lorenzo Paulatto's reply. I have done the 'scf' calculation with the default
disk_io. And the projwf.x calculation could be done smoothly. But the nscf calculation was
still something wrong. The nscf output file still with a warning that
Band Structure Calculation Davidson diagonalization with overlap WARNING: 14 eigenvalues not converged
Than I thought this may because of the gamma point calculation. So I changed the k-point
mesh to 2X2X1. But the cholesky decomposition problem occurred during the nscf calculation.
To better understand the problem, I'll give my input file for nscf calculation. the coordinate is
from the previous relax calculation.
&CONTROL title = 'Anatase_101_1X3_50_500' , calculation = 'nscf' , restart_mode = 'from_scratch' , outdir = '/home/vega/espresso-4.0/TiO2/Anatase/101/' , wfcdir = '/tmp/' , pseudo_dir = '/home/vega/espresso-4.0/pseudo/' , prefix = 'Anatase_101_1X3_50_500' , etot_conv_thr = 0.0005 , forc_conv_thr = 0.0011668141375 , nstep = 1000 , / &SYSTEM ibrav = 8, celldm(1) = 19.5395, celldm(2) = 1.09960, celldm(3) = 1.72824, nat = 72, ntyp = 2, ecutwfc = 50 , ecutrho = 500 , / &ELECTRONS electron_maxstep = 1000, conv_thr = 1d-8 , /ATOMIC_SPECIES Ti 47.86700 Ti.pw91-sp-van_ak.UPF O 15.99940 O.pw91-van_ak.UPF ATOMIC_POSITIONS angstrom Ti 2.705000000 1.895000000 0.731000000 0 0 0Ti 4.088029892 1.895099246 4.442701913Ti 7.875000000 0.000000000 0.731000000 0 0 0Ti 9.258126398 0.000112350 4.442537339Ti 0.467000000 0.000000000 1.612000000 0 0 0Ti 1.722094411 0.000128162 5.084441577Ti 5.637000000 1.895000000 1.612000000 0 0 0Ti 6.891944371 1.895169000 5.084434718O 2.323000000 0.000000000 0.881000000 0 0 0O 3.688596839 0.000131731 4.459388032O 0.850000000 1.895000000 1.462000000 0 0 0O 2.255763183 1.895180831 5.291602661O 9.730000000 0.000000000 0.000000000 0 0 0O 0.810046420 0.000140092 3.553838348O 8.951000000 0.000000000 2.344000000 0 0 0O 0.086181034 0.000117179 5.897424380O 7.493000000 1.895000000 0.881000000 0 0 0O 8.858544520 1.895007861 4.459227191O 6.020000000 0.000000000 1.462000000 0 0 0O 7.425660950 0.000122473 5.291647079O 4.560000000 1.895000000 0.000000000 0 0 0O 5.979795208 1.895048385 3.553757785O 3.781000000 1.895000000 2.344000000 0 0 0O 5.255954630 1.895416907 5.897410181Ti 2.705000000 5.685000000 0.731000000 0 0 0Ti 4.088163820 5.684976660 4.442456424Ti 7.875000000 3.790000000 0.731000000 0 0 0Ti 9.257986672 3.789993347 4.442741191Ti 0.467000000 3.790000000 1.612000000 0 0 0Ti 1.722025586 3.789919332 5.084452567Ti 5.637000000 5.685000000 1.612000000 0 0 0Ti 6.892007257 5.684967660 5.084409356O 2.323000000 3.790000000 0.881000000 0 0 0O 3.688611476 3.790077951 4.459218356O 0.850000000 5.685000000 1.462000000 0 0 0O 2.255751964 5.684979863 5.291624584O 9.730000000 3.790000000 0.000000000 0 0 0O 0.809880177 3.789997972 3.553798474O 8.951000000 3.790000000 2.344000000 0 0 0O 0.086020093 3.789707926 5.897442616O 7.493000000 5.685000000 0.881000000 0 0 0O 8.858536904 5.684975329 4.459341712O 6.020000000 3.790000000 1.462000000 0 0 0O 7.425685241 3.789923135 5.291562160O 4.560000000 5.685000000 0.000000000 0 0 0O 5.979963647 5.684980051 3.553775805O 3.781000000 5.685000000 2.344000000 0 0 0O 5.256105682 5.684967206 5.897363232Ti 2.705000000 9.475000000 0.731000000 0 0 0Ti 4.088030765 9.474858391 4.442666625Ti 7.875000000 7.580000000 0.731000000 0 0 0Ti 9.257989986 7.579955980 4.442781034Ti 0.467000000 7.580000000 1.612000000 0 0 0Ti 1.722038923 7.580052383 5.084443898Ti 5.637000000 9.475000000 1.612000000 0 0 0Ti 6.891925555 9.474759050 5.084464803O 2.323000000 7.580000000 0.881000000 0 0 0O 3.688606225 7.579882807 4.459214611O 0.850000000 9.475000000 1.462000000 0 0 0O 2.255761915 9.474781120 5.291594612O 9.730000000 7.580000000 0.000000000 0 0 0O 0.809874524 7.579996236 3.553797216O 8.951000000 7.580000000 2.344000000 0 0 0O 0.086036275 7.580229348 5.897454520O 7.493000000 9.475000000 0.881000000 0 0 0O 8.858544796 9.474921534 4.459289341O 6.020000000 7.580000000 1.462000000 0 0 0O 7.425679676 7.580009180 5.291598539O 4.560000000 9.475000000 0.000000000 0 0 0O 5.979803382 9.474838611 3.553782132O 3.781000000 9.475000000 2.344000000 0 0 0O 5.255933180 9.474558506 5.897415287K_POINTS gamma # if I set it to gamma the output file said the warning I mentioned above
# if I set it to 2X2X1 the cholesky decomposition problem occurred
#end of the input file
By the way, I use the 5 CPUs with 20 cores for the calculation.
The job is big, I can't test it with serial instead of parallel.
How could I handle this. Thank you for reading.
vega
Vega LewPH.D Candidate in Chemical EngineeringState Key Laboratory of Materials-oriented Chemical EngineeringCollege of Chemistry and Chemical EngineeringNanjing University of Technology, 210009, Nanjing, Jiangsu, China
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