[QE-users] Error in routine gen_at_dj (1): unexpected error in vc-relax calculation with lda+u
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Tue Jun 12 12:40:00 CEST 2018
Dear Yogesh Kumar
You are using a very old QE version. I'm not sure that stress
calculations were implemented with PAW pseudopotentials. I suggest you
to try to run the calculation with a recent version, possibly the
current one; it is unlikely that even a willing colleague want to
track down a not immediately evident error ir bug in an outdated
version of the code.
HTH
Giuseppe
Quoting Yogesh Kumar <kumaryogesh00 at gmail.com>:
> Dear QE users,
> I am trying to perform vc-relax calculation with dft+u for Ce doped LaPO4
> (Quantum Espresso Version: q-e 5.1.1) and I am getting unknown error after
> first scf is completed and program tries to calculate stress and forces. I
> am writing the input and part of output file.
>
> Can someone suggest me what is wrong with my input file and help me
> correcting it?
>
>
> Thanks and Regards
>
> Input file:
>
> &control
> calculation = 'vc-relax'
> restart_mode='from_scratch',
> prefix='Ce-LaPO4',
> pseudo_dir ='./',
> outdir='./'
> etot_conv_thr = 1.0D-4 ,
> forc_conv_thr = 1.0D-5 ,
> nstep = 200 ,
> tstress = .true. ,
> tprnfor = .true. ,
> /
> &SYSTEM
> ibrav= 0,
> celldm(1) = 13.0,
> nat = 24,
> ntyp = 4,
> ecutwfc = 100,
> ecutrho = 500,
> occupations = 'smearing' ,
> degauss = 0.05 ,
> smearing = 'methfessel-paxton' ,
> lda_plus_u = .true. ,
> Hubbard_U(2) = 0.5 ,
>
> /
> &ELECTRONS
> conv_thr = 1D-8 ,
> mixing_mode = 'TF' ,
> mixing_beta = 0.7 ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> /
> &CELL
> cell_dynamics = 'bfgs' ,
> /
> CELL_PARAMETERS alat
> 1.008440563 0.000150030 -0.000707679
> 0.000156146 1.037667024 -0.000743249
> -0.226206279 -0.000695433 0.921551306
> ATOMIC_SPECIES
> La 138.90000 La.pbe-n-bpaw.UPF
> Ce 140.11600 Ce.GGA-PBE-paw-v1.0.UPF
> P 30.97300 P.pbe-n-kjpaw_psl.0.1.UPF
> O 15.99900 O.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
> La 0.284838828 0.158253303 0.098300462
> La 0.714536203 0.841484885 0.901173763
> La 0.214814257 0.658205334 0.402230013
> Ce 0.786626475 0.342226342 0.596739916
> P 0.303273015 0.161632905 0.610568451
> P 0.696786814 0.839904425 0.389731049
> P 0.196338454 0.660568442 0.889571945
> P 0.803629132 0.337924352 0.110095440
> O 0.249488041 0.006113849 0.440535214
> O 0.749904274 0.996627918 0.558841456
> O 0.250658325 0.505658401 0.059644684
> O 0.749910831 0.492042692 0.938777940
> O 0.381694123 0.328988749 0.498608502
> O 0.620480629 0.672521537 0.503747032
> O 0.119023170 0.828565349 0.001936043
> O 0.880537528 0.169145778 0.998817825
> O 0.467991298 0.102102220 0.805713568
> O 0.530191034 0.897120766 0.195217822
> O 0.029728485 0.601755089 0.695280125
> O 0.970086008 0.397279910 0.304172329
> O 0.126638385 0.213230905 0.706276196
> O 0.872495834 0.788789541 0.292888819
> O 0.371878660 0.711047196 0.792338643
> O 0.628450197 0.288810079 0.208792769
>
>
> K_POINTS automatic
> 8 8 8 0 0 0
>
>
> Output file:
>
>
>
> the Fermi energy is 10.7359 ev
>
> ! total energy = -2748.50526154 Ry
> Harris-Foulkes estimate = -2748.50526154 Ry
> estimated scf accuracy < 3.9E-09 Ry
>
> total all-electron energy = -7004.709326 Ry
>
> The total energy is the sum of the following terms:
>
> one-electron contribution = -170.14060729 Ry
> hartree contribution = 196.91626823 Ry
> xc contribution = -181.65417944 Ry
> ewald contribution = -672.75077535 Ry
> Hubbard energy = 0.02176371 Ry
> one-center paw contrib. = -1920.88383324 Ry
> smearing contrib. (-TS) = -0.01389816 Ry
>
> convergence has been achieved in 23 iterations
>
> Forces acting on atoms (Ry/au):
>
> atom 1 type 1 force = 0.00009711 -0.00000294 0.00005862
> atom 2 type 1 force = -0.00010873 -0.00007113 0.00007847
> atom 3 type 1 force = -0.00004895 0.00005462 0.00000052
> atom 4 type 2 force = -0.00032522 -0.00010967 0.00002218
> atom 5 type 3 force = -0.00013072 0.00001515 -0.00007378
> atom 6 type 3 force = 0.00002085 -0.00000456 0.00002304
> atom 7 type 3 force = -0.00006498 -0.00007657 -0.00004950
> atom 8 type 3 force = -0.00007293 0.00022264 0.00009364
> atom 9 type 4 force = -0.00004581 0.00000134 0.00000356
> atom 10 type 4 force = 0.00002917 -0.00059913 -0.00000776
> atom 11 type 4 force = 0.00001827 0.00001823 0.00004762
> atom 12 type 4 force = 0.00003066 0.00009104 0.00013979
> atom 13 type 4 force = -0.00000072 -0.00008827 0.00004357
> atom 14 type 4 force = -0.00010515 0.00026136 -0.00018367
> atom 15 type 4 force = -0.00006743 0.00007268 0.00001610
> atom 16 type 4 force = 0.00005974 0.00008529 -0.00013874
> atom 17 type 4 force = -0.00004507 0.00003833 -0.00004261
> atom 18 type 4 force = -0.00003720 -0.00001576 -0.00003803
> atom 19 type 4 force = 0.00035582 0.00032602 0.00016180
> atom 20 type 4 force = 0.00008210 -0.00001638 -0.00012772
> atom 21 type 4 force = 0.00036060 -0.00015974 0.00002964
> atom 22 type 4 force = 0.00007277 -0.00005677 0.00010798
> atom 23 type 4 force = -0.00001852 -0.00002585 0.00009441
> atom 24 type 4 force = -0.00005567 0.00004007 -0.00025913
>
> Total force = 0.001168 Total SCF correction = 0.000122
> SCF correction compared to forces is large: reduce conv_thr to get
> better values
>
>
> entering subroutine stress ...
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
> Error in routine gen_at_dj (1):
> unexpected error
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
> stopping ...
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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