<div dir="ltr">Dear members,<span style="background-color:rgb(245,245,245);color:rgb(51,51,51);font-family:Menlo,Monaco,Consolas,"Courier New",monospace;font-size:13px">&CONTROL</span><pre style="box-sizing:border-box;overflow:auto;font-family:Menlo,Monaco,Consolas,"Courier New",monospace;font-size:13px;padding:9.5px;margin-top:0px;margin-bottom:10px;line-height:18px;color:rgb(51,51,51);word-break:break-all;background-color:rgb(245,245,245);border:0px;border-radius:4px;font-variant-numeric:normal;font-variant-east-asian:normal"> calculation = 'scf'
etot_conv_thr = 4.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 7.3498618000d-03
ecutrho = 1.0800000000d+03
ecutwfc = 9.0000000000d+01
ibrav = 0
nat = 40
nspin = 2
ntyp = 4
occupations = 'smearing'
smearing = 'cold'
starting_magnetization(1) = 4.5454545455d-01
starting_magnetization(2) = 3.3333333333d-01
starting_magnetization(3) = 1.0000000000d-01
starting_magnetization(4) = 1.0000000000d-01
/
&ELECTRONS
conv_thr = 8.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
La 138.9055 La.GGA-PBE-paw-v1.0.UPF
Mn 54.938 mn_pbe_v1.5.uspp.F.UPF
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
Sr 87.62 Sr_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
La 0.2444245070 0.0575954990 0.2500000000
La 0.7444245220 0.0575954990 0.2500000000
La 0.2555755080 0.9424045090 0.7500000000
La 0.7555755380 0.9424045090 0.7500000000
La 0.0055755000 0.5575954910 0.2500000000
Mn 0.5055754780 0.5575954910 0.2500000000
Mn 0.4944244920 0.4424045090 0.7500000000
Mn 0.9944244620 0.4424045090 0.7500000000
Mn 0.0000000000 0.0000000000 0.0000000000
Mn 0.5000000000 0.0000000000 0.0000000000
Mn 0.0000000000 0.0000000000 0.5000000000
Mn 0.5000000000 0.0000000000 0.5000000000
Mn 0.2500000000 0.5000000000 0.5000000000
O 0.7500000000 0.5000000000 0.5000000000
O 0.2500000000 0.5000000000 0.0000000000
O 0.7500000000 0.5000000000 0.0000000000
O 0.2933920030 0.4789695140 0.2500000000
O 0.7933920030 0.4789695140 0.2500000000
O 0.2066079970 0.5210304860 0.7500000000
O 0.7066079970 0.5210304860 0.7500000000
O 0.4566079970 0.9789695140 0.2500000000
O 0.9566079970 0.9789695140 0.2500000000
O 0.0433919990 0.0210305010 0.7500000000
O 0.5433920030 0.0210305010 0.7500000000
O 0.1095115020 0.3100205060 0.0439035000
O 0.6095114950 0.3100205060 0.0439035000
O 0.3904885050 0.6899794940 0.5439035300
O 0.8904885050 0.6899794940 0.5439035300
O 0.3904885050 0.6899794940 0.9560964700
O 0.8904885050 0.6899794940 0.9560964700
O 0.1095115020 0.3100205060 0.4560965000
O 0.6095114950 0.3100205060 0.4560965000
O 0.1404885050 0.8100205060 0.4560965000
O 0.6404885050 0.8100205060 0.4560965000
O 0.3595114950 0.1899794940 0.9560964700
O 0.8595114950 0.1899794940 0.9560964700
O 0.3595114950 0.1899794940 0.5439035300
Sr 0.8595114950 0.1899794940 0.5439035300
Sr 0.1404885050 0.8100205060 0.0439035000
Sr 0.6404885050 0.8100205060 0.0439035000
K_POINTS automatic
4 8 6 0 0 0
CELL_PARAMETERS angstrom
11.1719923019 0.0000000000 0.0000000000
0.0000000000 5.8714299202 0.0000000000
0.0000000000 0.0000000000 7.7774200439</pre><div><br></div><div>i was trying to do a scf calculation with the above input file and I ran into an error</div><div><br></div><div> Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (638):<br> S matrix not positive definite<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div>Thank You..</div><div><br></div><div><br></div><div><br></div><div><br></div></div>