[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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