[Pw_forum] Problems with integrated charge for a large supercell relaxation

JR Schmidt schmidt at chem.wisc.edu
Fri Nov 21 16:27:37 CET 2008


> Maybe I'm wrong, but this could happen also if your charge density and/or wfc files are 
> not written correctly in the outdir. Is your problem reproducible, or did it happen just 
> only once?
>
>   
I have not tried to reproduce the problem (i.e. restarting with the 
exact same input file, and checking whether the calculation crashes at 
the exact same location).  However it is reproducible that I have 
restarted the optimization from the final geometry of a crash, and I 
(eventually) get another crash to some point in that optimization.  I 
have repeated this process several times in trying to get the 
optimization completely converged.
> If it is reproducible, please specify version of QE, input file and exact point of crash 
> in the program (i.e. first diagonalization step or before diagonalization or etc.).
>   
This is Quantum Espresso 4.0.3, built using Intel compiler (10.0.023) 
and MKL.  I don't have the EXACT input file (sorry, I pasted in the 
final geometry, and restarted the calculation, as I have done several 
times before), but I have attached the most recent copy.  The only 
change is the updated geometry.  (It has bombed with several different 
starting geometries, so I don't think this should matter too much).

Here is the tail end out the output file ( a bit long, since there are 
102 atoms).  To my eye it appears to bomb out either during (or after) 
the first SCF iteration at the new geometry.  I just restarted from this 
geometry, and the SCF appears to be converging fine (on iteration 7).

     ......
     atom 101 type  3   force =    -0.00140546    0.00260677   -0.00229403
     atom 102 type  4   force =     0.00113588   -0.00072455    0.00196843

     Total force =     0.022483     Total SCF correction =     0.000528

     number of scf cycles    =  16
     number of bfgs steps    =  14

     energy   old            =   -2431.4214008699 Ry
     energy   new            =   -2431.4219781799 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.2665190437 bohr
     new conv_thr            =       0.0000004229 Ry


ATOMIC_POSITIONS (crystal)
O       -0.329526429  -0.408808816  -0.012099766
O       -0.434130483  -0.133157596  -0.214645373
O       -0.431633645  -0.137892036  -0.006222829
O       -0.278739310  -0.137128307  -0.090430586
O       -0.100796783  -0.133159579  -0.214645086
H       -0.441325581  -0.252176776  -0.233419076
H       -0.411465954  -0.261947028  -0.009668170
H       -0.293198596  -0.263177630  -0.067937580
H       -0.107996346  -0.252172931  -0.233425559
O       -0.416139923   0.128063905   0.318233951
O       -0.387554176   0.130743077  -0.095310465
O       -0.231602139   0.121569046  -0.208319176
O       -0.385187700   0.130283862   0.092084327
O       -0.228069787   0.124872768  -0.000766583
H       -0.414453983   0.240587177   0.346900657
H       -0.387329888   0.256725038  -0.095834561
H       -0.222947359   0.237077505  -0.231649927
H       -0.386094008   0.256259527   0.086575194
H       -0.226779193   0.250970084   0.001914462
Mg      -0.330991031  -0.014427540  -0.192166380
Mg      -0.497243217  -0.030011345   0.093631363
Al      -0.331794917  -0.000095089  -0.000003813
Mg      -0.165624155  -0.016743806  -0.112469566
H       -0.324402886   0.485070589  -0.046289780
O       -0.082806392   0.128072098   0.318229105
O       -0.054221084   0.130739878  -0.095310811
O        0.101730579   0.121568812  -0.208320229
O        0.250526744   0.128071895   0.318229999
H       -0.081114562   0.240578345   0.346910401
H       -0.053997473   0.256722791  -0.095833694
H        0.110387035   0.237074293  -0.231653767
H        0.252220884   0.240568947   0.346919719
Mg       0.002342215  -0.014428825  -0.192166459
O       -0.486233882  -0.424944563   0.282468035
O       -0.152902975  -0.424923950   0.282492893
O       -0.448007797  -0.126099255   0.206038361
O       -0.283488958  -0.136554136   0.094529944
O       -0.098299797  -0.137895360  -0.006223184
O       -0.257561493  -0.101812753   0.317114709
O       -0.114674360  -0.126099495   0.206038458
H       -0.467450272  -0.317062175   0.248499575
H       -0.291008934  -0.260107629   0.078208802
H       -0.078129058  -0.261950747  -0.009670096
H       -0.248296246  -0.226700066   0.324685699
H       -0.134117474  -0.317064934   0.248508527
O       -0.229665447   0.139240693   0.203078789
H       -0.233063301   0.263904916   0.196793737
Al      -0.501107767   0.009829988   0.278096233
Mg      -0.336471868  -0.016800421   0.208322765
Mg      -0.163909767  -0.030017008   0.093629991
Al      -0.167774872   0.009833816   0.278094317
H       -0.494739902   0.490454516   0.236028417
H       -0.161399446   0.490435633   0.236068761
O        0.003804988  -0.408812995  -0.012106498
O        0.337138877  -0.408804925  -0.012093574
O        0.180427795  -0.424925471   0.282486058
O        0.054594580  -0.137128116  -0.090430868
O        0.232535390  -0.133160703  -0.214644526
O        0.049845721  -0.136538951   0.094532164
O        0.235033412  -0.137890297  -0.006222681
O        0.387927780  -0.137129390  -0.090429923
O        0.075771524  -0.101811984   0.317115958
O        0.218657640  -0.126095548   0.206037887
O        0.383177974  -0.136551218   0.094530340
H        0.040133700  -0.263179077  -0.067937349
H        0.225335947  -0.252174684  -0.233424395
H        0.042325773  -0.260119034   0.078212695
H        0.255202765  -0.261945796  -0.009665528
H        0.373468841  -0.263176671  -0.067936303
H        0.085034231  -0.226700669   0.324685923
H        0.199212753  -0.317065153   0.248503220
H        0.375657119  -0.260105586   0.078209622
O       -0.051853965   0.130283000   0.092084073
O        0.105261922   0.124873294  -0.000766854
O        0.279112337   0.130741515  -0.095311270
O        0.103667183   0.139245587   0.203079965
O        0.281479746   0.130286931   0.092084294
H       -0.052759999   0.256257517   0.086573734
H        0.106548978   0.250973287   0.001912919
H        0.279338295   0.256723045  -0.095839763
H        0.100263104   0.263910378   0.196803259
H        0.280573963   0.256261905   0.086574484
Al       0.001538118  -0.000097303  -0.000004398
Mg       0.167708308  -0.016742424  -0.112469608
Mg       0.335675475  -0.014432215  -0.192166679
Mg      -0.003138919  -0.016797335   0.208322152
Mg       0.169422697  -0.030009048   0.093629753
Al       0.334871513  -0.000093607  -0.000003512
Al       0.165557590   0.009835476   0.278095025
Mg       0.330195719  -0.016800923   0.208321902
H        0.008911038   0.485090356  -0.046320964
H        0.342249011   0.485073821  -0.046284985
H        0.171967586   0.490411142   0.236064816
O        0.435063458   0.121565766  -0.208319977
O        0.438596656   0.124875637  -0.000767504
O        0.437002567   0.139241010   0.203081804
H        0.443718781   0.237073493  -0.231652853
H        0.439886884   0.250971398   0.001913823
H        0.433598762   0.263906152   0.196807410
Mg       0.501042400  -0.016741373  -0.112469566
O        0.409105089  -0.101818787   0.317114407
H        0.418368050  -0.226706829   0.324683215



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.002078
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.002019

     negative rho (up, down):  0.997E-02 0.000E+00

     total cpu time spent up to now is  34788.51 secs

     per-process dynamical memory:   957.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  0.101E-01 0.000E+00

     total cpu time spent up to now is  35129.06 secs

     WARNING: integrated charge=   405.28031513, expected=   408.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from electrons : error #         1
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

-- 
J.R. Schmidt
Assistant Professor of Chemistry
Room 8305D
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706

Phone: (608) 262-2996
Fax: (608) 262-9918
E-mail: schmidt at chem.wisc.edu
http://www.chem.wisc.edu/people/profiles/schmidt.php

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