[QE-users] Error in routine gen_at_dj (1): unexpected error in vc-relax calculation with lda+u
Yogesh Kumar
kumaryogesh00 at gmail.com
Tue Jun 12 09:14:36 CEST 2018
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 ...
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