[QE-users] Error in routine cdiaghg (7040): S matrix not positive definite

[Lorenzo Paulatto]

Dear Fujun,

try to run your inout with the dist.x tool:
dist.x -in filename.in
this will creatte a file called dist.out with the distances between the 
atoms.

You'll notice that some of your atoms are very close, in particular 
atoms 15 and 16 and 17-18, are only 0.22A apart. This probably breaks 
quite a few assumption done with Ultrasoft pseudo-potentials, notably 
that the pseudization spheres of different ions have no overlap.

In general, your unit cell is literally cramped with atoms. I guess 
either you did not use the crystal_sg option correctly, or you specified 
the lattice parameter in the wrong unit of measure (it must be in bohr 
units)

kind regards

On 11/8/18 2:23 AM, Fujun LIU wrote:
> &CONTROL
>      title= 'lvp'
>      prefix= 'lvp'
>      calculation  = "scf"
>     !nstep=1000
>      pseudo_dir  = "/home/railson/liu/pseudopot"
>      outdir = '/home/railson/liu/LVP/wf',
>      wf_collect=.true.
>     ! restart_mode = "restart"
>      tprnfor      = .TRUE.
>      tstress      = .TRUE.
> /
> 
> &SYSTEM
>      celldm(1)=  16.177265
>      celldm(2)=   1.025367
>      celldm(3)=   1.445978
>      celldm(4)=   0.000000
>      celldm(5)=  -0.040641
>      celldm(6)=   0.000000
>      degauss                   =  1.00000e-02
>      ecutrho                   =  1200
>      ecutwfc                   =  120
>      ibrav                     = 12
>      nat                       = 80
>      nspin                     = 2
>      ntyp                      = 4
>      space_group              = 14
>      occupations               = "smearing"
>      smearing                  = "gaussian"
>      starting_magnetization(1) =  0.00000e+00
>      starting_magnetization(2) =  2.00000e-01
>      starting_magnetization(3) =  0.00000e+00
>      starting_magnetization(4) =  0.00000e+00
> /
> 
> &ELECTRONS
>      conv_thr         =  1.00000d-10
>      electron_maxstep = 1000
>      mixing_beta      =  4.00000e-01
>      startingpot      = "atomic"
>      startingwfc      = "atomic+random"
>      scf_must_converge=.true.
>      mixing_mode= 'local-TF',
> /
> 
> K_POINTS {automatic}
> 4 4 4 0 0 0
> 
> ATOMIC_SPECIES
> Li      6.94100  Li.pbe-n-van.UPF
> V      50.94150  V.pbe-n-van.UPF
> P      30.97376  P.pbe-n-van.UPF
> O      15.99940  O.pbe-rrkjus.UPF
> 
> ATOMIC_POSITIONS (crystal_sg)
> Li0.20874780.19643470.809711
> Li-0.04407520.61525411.0835886
> Li0.70310160.19643471.3574664
> Li0.500
> Li00.51268350
> Li0.23813130.82893230.0873185
> Li0.45592470.91738771.0835886
> Li-0.01469180.4101130.3611962
> Li0.48530820.10797930.3611962
> Li0.470616400.7223925
> Li-0.02938340.51268350.7223925
> Li0.73248520.82893230.635074
> V0.74405720.00210710.9309283
> V0.24691720.51481740.9303634
> V0.16779220.00210711.2362489
> V0.66493220.51481741.2368138
> V0.27630070.51054970.207971
> V0.77344071.02325990.2085359
> V0.69431570.51054970.5144215
> V0.19717581.02325990.5138566
> P-0.04407520.30242071.0835886
> P0.11924970.87892110.8743708
> P0.29006170.65855021.2918472
> P0.62178760.65855020.8753301
> P0.45592470.20778451.0835886
> P0.14863330.14644590.1519784
> P0.79259970.87892111.2928065
> P0.31944530.36681690.5694547
> P0.65117120.36681690.1529377
> P0.82198320.14644590.5704141
> P-0.01469180.72294630.3611962
> P0.48530820.81758260.3611962
> O0.33120280.30403360.9972685
> O0.4571190.59311430.8815918
> O0.38662420.09642351.2111979
> O0.02835820.41351510.9569417
> O0.83539930.20118411.0002549
> O0.12767760.70004580.8445043
> O0.07645010.20118411.1669224
> O0.21181990.9739130.7485402
> O0.52522520.09642350.9559795
> O0.7225980.60584630.7332962
> O0.24120350.0514540.0261477
> O0.19771170.61292951.143699
> O0.94509390.9189770.8771664
> O0.20340040.92521441.0284282
> O0.48650250.43225270.1591994
> O0.88349130.41351511.2102356
> O0.71413770.61292951.0234784
> O0.30635810.84053951.3138425
> O0.58064670.30403361.1699088
> O0.23278390.10015270.3060358
> O0.97447740.10639010.1547741
> O0.18925150.60584631.4338811
> O0.60549130.84053950.8533347
> O0.1570610.32532120.1221118
> O0.78417190.70004581.3226731
> O0.33574160.18482750.5914502
> O0.75198140.41952070.0109037
> O-0.03324450.9189771.2900108
> O0.7084490.92521441.1387491
> O0.36058640.72133350.2748761
> O0.63487480.18482750.1309423
> O0.22709530.41243750.4213065
> O0.05774160.61185190.2345493
> O0.45473050.59311431.2855854
> O0.73783260.10015270.4163566
> O-0.0038610.10639010.5676184
> O0.74352120.41243750.3010859
> O0.70002960.9739131.4186372
> O0.21863510.41952070.7114886
> O0.41600770.92894360.4888054
> O0.7294130.0514540.6962447
> O0.86478280.82418290.2778625
> O0.81355540.32532120.6002807
> O0.10583370.82418290.44453
> O0.91287470.61185190.4878432
> O0.55460880.92894360.2335871
> O0.48411390.43225270.5631931
> O0.61003010.72133350.4475163

-- 
Lorenzo Paulatto - Paris