[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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