[Pw_forum] (no subject)

[Pradip Shelke]

Dear Sir/Madam
We have recently installed QE-5.4 in the directory.
we run a job for pw.x using following command:
==============================================================
mpirun -np $NPROCS ${ESPRESSO_ROOT}/bin/pw.x  <zno.relax.in &> zno_relax.txt
==============================================================

But it shows following error
 =============================================================================================
Fatal error in MPI_Group_incl: Invalid rank, error stack:
MPI_Group_incl(156)..............: MPI_Group_incl(group=0x88000002, n=64,
ranks=0x2603400, new_group=0x7fffda873778) failed
MPIR_Group_check_valid_ranks(257): Duplicate ranks in rank array at index
8, has value 0 which is also the value at index 0
=============================================================================================


=================
The input file is
===============
&CONTROL
!calculation = "scf",
calculation = 'vc-relax',
restart_mode='from_scratch',
!restart_mode='restart',
prefix = "ZNO",
pseudo_dir = "/home/external/aca/pradips/qmespresso/potentials/",
outdir = "TMP_DIR",
!nstep=1000,
forc_conv_thr = 1.0D-3,
disk_io='high',
/
&SYSTEM
ibrav=0,
!celldm(1) =6.330582528,
nat=18, ntyp= 3, tot_charge=0.0,
occupations='smearing', smearing='gauss', degauss=0.001,
ecutwfc =140.0, !better 140 if too small convergence is not acheived and if
too large have memory issue
ecutrho =560.0, !better to keep 10 times ecutwfc
!nr1=60,nr2=60,nr3=1,
!vdw_corr='Grimme-D2'
vdw_corr='ts-vdW'
nspin=2,!1 ,2 or 4 non, spin along z,spin magnetizetion in generic direction
starting_magnetization(1)= 0.003,
/
&ELECTRONS
mixing_mode='plain',
mixing_beta = 0.5,
startingwfc='random',
conv_thr = 1.0d-10,
/
&IONS
ion_dynamics='bfgs',
!ion_positions='from_input',
! trust_radius_ini=1.0d-1,
!   trust_radius_max=1.0d-3,
/
&CELL
cell_dynamics='bfgs',
cell_factor=10,
/
ATOMIC_SPECIES
Zn 65.409 Zn.pbe-d-hgh.UPF
O 15.999 O.pbe-hgh.UPF
Al 26.9815386 Al.pbe-hgh.UPF
K_POINTS automatic
6 6 1 0 0 0
CELL_PARAMETERS (angstrom)
   3.842263623  -6.632836491  -0.000000000
   3.841193017   6.632258570   0.000000000
   0.000000000  -0.000000000   20.000000000

ATOMIC_POSITIONS (angstrom)
O       1.64316210       -0.93780403        2.19491689
O       3.39586199        1.81576813        2.15414423
O       4.90310690        4.71030578        2.10304279
O       3.26801979       -3.77491426        2.24678444
O       4.90312198       -0.79524830        2.20324294
O       6.41037520        1.81577209        2.15412539
O       4.90312792       -6.60906681        2.29269709
O       6.53823127       -3.77492396        2.24677362
O       8.16307066       -0.93781327        2.19488231
Zn      1.63411410        0.94472754        2.16548083
Zn      3.26801687        3.77652009        2.11943151
Zn      4.90310105        6.60876713        2.06792438
Zn      3.26892853       -1.88732667        2.21640255
Zn      6.53818997        3.77651121        2.11941512
Zn      4.90312260       -4.72045538        2.26207899
Zn      6.53729795       -1.88732511        2.21638362
Zn      8.17211183        0.94471853        2.16544718
Al      4.90310193        0.94515020        2.17094412
===========================================




Kindly help me in this regard,

-- 
Dr. Pradip B. Shelke
Associate Professor,
Department of Physics,
Ahmednagar College, Ahmednagar, India.
Contact: 9422226924
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