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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