[Pw_forum] Fwd: Help

[Pradip Shelke]

Dear Sir
I am doing vc-relax calculation but getting following error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  invmat (1):
      singular matrix
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

My 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,
/
&SYSTEM
ibrav=0,
!celldm(1) =6.330582528,
nat=6, ntyp= 2, 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
K_POINTS automatic
6 6 1 0 0 0
CELL_PARAMETERS angstrom
   1.67981234   2.90856546      -0.07019054
   1.67980068   2.90854117      0.07008386
   0.00000000   0.00000000      20.00000000

ATOMIC_POSITIONS angstrom
O       1.67987344      -1.02383752     7.12870557
O       1.67981269      0.96769655      4.81101438
O       1.67978262      0.91281223      2.40141545
Zn      1.67986016      0.91661447      7.11917516
Zn      1.67982409      0.97136165      4.76433684
Zn      1.67977360      1.02488273      2.50422980
************************************************************
****************************


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



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