[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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