[Pw_forum] Obtaining SCF convergence for Relax Calculation

Michael Mrozik mrozikphd at gmail.com
Wed Nov 16 16:14:15 CET 2011


Hello to the PW_Forum:

I've been attempting to use QE for a period of time and I have run into
several issues, but I think they are all connected.  In my reading of the
forum and other tutorials, I have been able to put together the input file
below.  First off, I am using some scripts to run these jobs in a series so
I have set up a few control variables that I replace prior to the jobs
being submitted. (AAA = ecutwfc set to be 25, 30, 35, 40, 45...;  BBB = 4x,
6x, 8x, 10x, 12x; and CCC = ecutrho set to be the product of BBB and AAA.)
 I know the values for ecutwfc and ecutrho need fine tuning so this was my
way of solving for their values at once.  I am aware of the attached log
file not being run to completion, which is a queue time limit issue, but I
still have some questions. I am running this system, and a couple others,
with other pseudo-potentials because I want to not only test the program
but functionals as well.

1).  Since including a starting_magnetization (a requirement for iron-oxide
systems) I can no longer the any calculations to converge.  Is there a way
to ensure a magnetic ordering to the system and still get the calculation
to converge?

2).  I've read the information about the inclusion of the Hubbard U
correction and it would appear that the value of this parameter is system
dependent. (which makes sense)  But for someone who is trying to get a
system to converge, I feel that I should include this lda_plus_u = .true.,
but I want to know if there is a place/table/listing where the actual
determined/calculated values for U are maintained apart from just buried in
the literature? The input description of pwscf indicates that I need to
include values for all atoms in  my system, but as with the previous part
of this question, what is the U value for O and H? I don't think their
values should be included but I want to be sure.

Thanks for any insights/help into this,  I hope i've provided sufficient
information about my problems to be helpful.
- Mike

----
Michael K. Mrozik, Ph. D.
Post-Doc in the Department of Geosciences
Penn State University, University Park, PA

*********
Input File:
*********
 &CONTROL
                       title = 'GRLXLSCF',
                 calculation = 'relax',
                restart_mode = 'from_scratch',
                      outdir = '/MADEUPDIRECTORY/AAA/BBB/',
                  pseudo_dir = '/MADEUPDIRECTORY/QE/pseudo/',
                      prefix = 'GRLXBLYPAAABBB',
                   verbosity = 'high',
                     tprnfor = .true.,
 /
 &SYSTEM
                       ibrav = 12,
                           A = 9.296,
                           B = 20.035,
                           C = 6.028,
                       cosAB = -1.0472E-4,
                         nat = 128,
                        ntyp = 4,
                     ecutwfc = AAA.0,
                     ecutrho = CCC.0,
                  tot_charge = 0.000000,
   starting_magnetization(1) = 1,
   starting_magnetization(2) = -1,
                 occupations = 'fixed',
/
 &ELECTRONS
                 mixing_beta = 0.1,
                 mixing_mode = 'local-TF',
             diagonalization = 'cg',
                    conv_thr = 1D-6,
                 startingpot = 'random' ,
                 startingwfc = 'random',
 /
 &IONS
                ion_dynamics = 'bfgs',
 /
ATOMIC_SPECIES
   Feu   55.84500  Fe.blyp-sp-van_ak.UPF
   Fed   55.84500  Fe.blyp-sp-van_ak.UPF
    O   15.99900  O.blyp-van_ak.UPF
    H    1.00790  H.blyp-van_ak.UPF
ATOMIC_POSITIONS Angstrom
 Feu  0.190319598    8.516924949    0.753499153  1 1 1
 Fed  2.514515302    6.508932037    2.260501765  1 1 1
 Fed  4.456588263    1.500267943    2.260484695  1 1 1
 Feu  2.132402339    3.508295629    0.753481173  1 1 1
 Feu  0.190307315    8.516942024    3.767499722  1 1 1
 Fed  2.514514955    6.508837690    5.274494906  1 1 1
 Fed  4.456583802    1.500354418    5.274512120  1 1 1
 Feu  2.132426310    3.508304415    3.767515428  1 1 1
 Feu  0.189280389   18.534259350    0.753500442  1 1 1
 Fed  2.513728029   16.526431096    2.260501702  1 1 1
 Fed  4.455569428   11.517804725    2.260476166  1 1 1
 Feu  2.131575245   13.525709388    0.753499017  1 1 1
 Feu  0.189285836   18.534263562    3.767500089  1 1 1
 Fed  2.513737279   16.526421637    5.274499557  1 1 1
 Fed  4.455569646   11.517812353    5.274522033  1 1 1
 Feu  2.131559299   13.525638343    3.767499481  1 1 1
 Feu  4.838291318    8.516884684    0.753503120  1 1 1
 Fed  7.162584207    6.508834660    2.260501140  1 1 1
 Fed  9.104522850    1.500353290    2.260508414  1 1 1
 Feu  6.780443116    3.508216285    0.753501922  1 1 1
 Feu  4.838291966    8.516850814    3.767496432  1 1 1
 Fed  7.162581640    6.508885559    5.274499691  1 1 1
 Fed  9.104531389    1.500271872    5.274485423  1 1 1
 Feu  6.780435302    3.508209889    3.767490849  1 1 1
 Feu  4.837478473   18.534302371    0.753515700  1 1 1
 Fed  7.161657474   16.526405308    2.260502285  1 1 1
 Fed  9.103666222   11.517947683    2.260503119  1 1 1
 Feu  6.779490559   13.525653855    0.753478321  1 1 1
 Feu  4.837453218   18.534253816    3.767481644  1 1 1
 Fed  7.161656304   16.526415449    5.274499608  1 1 1
 Fed  9.103690931   11.517893530    5.274495373  1 1 1
 Feu  6.779478037   13.525656306    3.767521205  1 1 1
 O    0.926335986    0.516667864    0.753467363  1 1 1
 O    3.249818014    4.491780721    2.260521090  1 1 1
 O    3.720574435    9.500818106    2.260507179  1 1 1
 O    1.397070297    5.525472106    0.753458776  1 1 1
 O    3.300486519    2.030231637    0.753511916  1 1 1
 O    0.976343098    2.977948424    2.260494087  1 1 1
 O    1.346565334    7.987031437    2.260512471  1 1 1
 O    3.670455179    7.039369111    0.753479425  1 1 1
 O    0.926311558    0.516664842    3.767531665  1 1 1
 O    3.249816199    4.491860476    5.274475026  1 1 1
 O    3.720581555    9.500832693    5.274491125  1 1 1
 O    1.397073780    5.525459623    3.767535556  1 1 1
 O    3.300483684    2.030249225    3.767479128  1 1 1
 O    0.976293264    2.977933718    5.274504376  1 1 1
 O    1.346621615    7.986996610    5.274483520  1 1 1
 O    3.670430276    7.039348958    3.767521696  1 1 1
 O    0.925344158   10.534238098    0.753447840  1 1 1
 O    3.248954982   14.509538681    2.260448833  1 1 1
 O    3.719701045   19.518312023    2.260518515  1 1 1
 O    1.396462316   15.542862161    0.753516589  1 1 1
 O    3.299585736   12.047817307    0.753501133  1 1 1
 O    0.975360407   12.995621430    2.260487852  1 1 1
 O    1.345540981   18.004489632    2.260505259  1 1 1
 O    3.669521652   17.056860458    0.753493600  1 1 1
 O    0.925323885   10.534166385    3.767552202  1 1 1
 O    3.249008313   14.509508553    5.274551999  1 1 1
 O    3.719664181   19.518262882    5.274475916  1 1 1
 O    1.396261825   15.543015876    3.767482690  1 1 1
 O    3.299633087   12.047783242    3.767499312  1 1 1
 O    0.975324158   12.995571696    5.274510965  1 1 1
 O    1.345575546   18.004502683    5.274490697  1 1 1
 O    3.669505916   17.056871864    3.767506975  1 1 1
 O    5.574302275    0.516690427    0.753506149  1 1 1
 O    7.897860092    4.491880742    2.260505810  1 1 1
 O    8.368593895    9.500712544    2.260521640  1 1 1
 O    6.045098204    5.525519766    0.753501520  1 1 1
 O    7.948497721    2.030262278    0.753465152  1 1 1
 O    5.624271770    2.977927798    2.260483893  1 1 1
 O    5.994624051    7.987003954    2.260489634  1 1 1
 O    8.318483850    7.039422241    0.753493769  1 1 1
 O    5.574414290    0.516720048    3.767488110  1 1 1
 O    7.897856081    4.491842625    5.274490861  1 1 1
 O    8.368603339    9.500798024    5.274478736  1 1 1
 O    6.045076247    5.525497959    3.767494221  1 1 1
 O    7.948486425    2.030251522    3.767534743  1 1 1
 O    5.624322258    2.977938251    5.274513508  1 1 1
 O    5.994597106    7.987021696    5.274510325  1 1 1
 O    8.318500878    7.039432716    3.767501172  1 1 1
 O    5.573285648   10.534210651    0.753473176  1 1 1
 O    7.896919398   14.509698365    2.260475215  1 1 1
 O    8.367600401   19.518248324    2.260500011  1 1 1
 O    6.044312261   15.543050827    0.753538915  1 1 1
 O    7.947568421   12.047854552    0.753494944  1 1 1
 O    5.623268546   12.995381350    2.260512171  1 1 1
 O    5.993562421   18.004444850    2.260504188  1 1 1
 O    8.317422504   17.056816644    0.753508228  1 1 1
 O    5.573313427   10.534239139    3.767526712  1 1 1
 O    7.896960080   14.509617545    5.274521945  1 1 1
 O    8.367715235   19.518362224    5.274496758  1 1 1
 O    6.044221723   15.543095109    3.767458127  1 1 1
 O    7.947562497   12.047842725    3.767503800  1 1 1
 O    5.623283874   12.995376733    5.274485551  1 1 1
 O    5.993525717   18.004455868    5.274492044  1 1 1
 O    8.317461384   17.056772653    3.767486772  1 1 1
 H    1.870905429    0.814153528    0.753521517  1 1 1
 H    4.194583904    4.194548426    2.260493973  1 1 1
 H    2.776032151    9.203157376    2.260492109  1 1 1
 H    0.452334234    5.822627727    0.753501247  1 1 1
 H    1.870862429    0.814181973    3.767476488  1 1 1
 H    4.194568454    4.194538748    5.274501384  1 1 1
 H    2.776063900    9.203160161    5.274507802  1 1 1
 H    0.452357238    5.822612605    3.767493500  1 1 1
 H    1.869792910   10.831584655    0.753516714  1 1 1
 H    4.194159018   14.211982665    2.260524877  1 1 1
 H    2.775199651   19.220786322    2.260487780  1 1 1
 H    0.451612695   15.840194412    0.753501524  1 1 1
 H    1.869731850   10.831556319    3.767483887  1 1 1
 H    4.194281518   14.211967892    5.274475409  1 1 1
 H    2.775112585   19.220798862    5.274507909  1 1 1
 H    0.451593928   15.840178658    3.767498163  1 1 1
 H    6.518922048    0.814204617    0.753498312  1 1 1
 H    8.842541851    4.194524057    2.260495074  1 1 1
 H    7.424074390    9.203226451    2.260486428  1 1 1
 H    5.100361703    5.822631475    0.753493034  1 1 1
 H    6.519133851    0.814284768    3.767494916  1 1 1
 H    8.842574976    4.194534596    5.274503173  1 1 1
 H    7.424109508    9.203237429    5.274512036  1 1 1
 H    5.100337024    5.822659459    3.767507361  1 1 1
 H    6.517771718   10.831445568    0.753510895  1 1 1
 H    8.841713653   14.212166155    2.260519512  1 1 1
 H    7.422992747   19.220752655    2.260508677  1 1 1
 H    5.099584539   15.840088128    0.753466022  1 1 1
 H    6.517839937   10.831455916    3.767489843  1 1 1
 H    8.841869110   14.212073647    5.274479452  1 1 1
 H    7.423237889   19.220827446    5.274488671  1 1 1
 H    5.099503033   15.840118378    3.767533284  1 1 1
K_POINTS automatic
4 6 4  0 0 0
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