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one; it is unlikely that even a willing colleague want to track down a not immediately evident error ir bug in an outdated version of the code.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 <kumaryoges...@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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>

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