<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px">i am running NSCF calculation using ultrasoft pseudopotentilas. but i encounter the following error</span><div style="font-family:arial,sans-serif;font-size:13px">
Error in routine cdiaghg (3939): S matrix not positive definite<br></div><div style="font-family:arial,sans-serif;font-size:13px">i changed the pp to paw but still having the same problem. please help me to fix this problem. thanking you in advance.</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">Adnan</div><div style="font-family:arial,sans-serif;font-size:13px">PhD student, UFJF Brazil</div>
<div style="font-family:arial,sans-serif;font-size:13px"><div><br></div><div>the input file is as under</div><div><br></div><div> &CONTROL</div><div> title = 'paw-4.5' ,</div><div> calculation = 'nscf' ,</div>
<div> restart_mode = 'from_scratch' ,</div><div> outdir = '/users/saqlain' ,</div><div> wfcdir = '/users/saqlain' ,</div><div> pseudo_dir = '/home/saqlain/psp' ,</div>
<div> prefix = 'paw-u4.5' ,</div><div> etot_conv_thr = 1.0D-4 ,</div><div> forc_conv_thr = 1.0D-3 ,</div><div> nstep = 500 ,</div><div> /</div>
<div> &SYSTEM</div><div> ibrav = 0,</div><div> celldm(1) = 1.8897265,</div><div> nat = 107,</div><div> ntyp = 2,</div><div> ecutwfc = 35 ,</div>
<div> ecutrho = 350 ,</div><div> occupations = 'smearing' ,</div><div> degauss = 0.01 ,</div><div> smearing = 'methfessel-paxton' ,</div>
<div> nspin = 2 ,</div><div> starting_magnetization(1) = 1,</div><div> lda_plus_u = .true.</div><div> Hubbard_U(1) = 4.5,</div><div> nbnd = 600 ,</div>
<div> /</div><div> &ELECTRONS</div><div> electron_maxstep = 200,</div><div> conv_thr = 1.0D-10 ,</div><div> /</div><div> &IONS</div><div> /</div><div>CELL_PARAMETERS cubic </div><div>
11.3550000000 0.000000000 0.000000000 </div><div> 0.000000000 11.355000000 0.000000000 </div><div> 0.000000000 0.000000000 25.028000000 </div><div>ATOMIC_SPECIES</div><div> Ti 47.86700 Ti.pw91-spn-kjpaw_psl.1.0.0.UPF</div>
<div> O 16.00000 O.pw91-n-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>O 0.000000483 1.893119196 <a href="tel:4.439135553" value="+14439135553" target="_blank">4.439135553</a> 0 0 0</div>
<div>O 1.932436573 0.107522403 9.371464823</div><div>O 0.000000353 0.000000253 2.004168873 0 0 0</div><div>O 1.893118771 1.893119223 2.865749494 0 0 0</div><div>O 1.893118621 0.000000284 5.300712921 0 0 0</div>
<div>Ti 0.000000225 1.893119314 2.434961048 0 0 0</div><div>O 0.011620329 0.092228523 7.811695909</div><div>O 1.<a href="tel:856232695%20%C2%A0%201" value="+18562326951" target="_blank">856232695 1</a>.892118359 6.880978828</div>
<div>Ti 1.<a href="tel:913340667%20%C2%A0%200" value="+19133406670" target="_blank">913340667 0</a>.004605451 <a href="tel:7.326219501" value="+17326219501" target="_blank">7.326219501</a></div><div>Ti 1.893118731 1.893119290 4.869923271 0 0 0</div>
<div>O 3.<a href="tel:786236909%20%C2%A0%201" value="+17862369091" target="_blank">786236909 1</a>.893119196 <a href="tel:4.439135553" value="+14439135553" target="_blank">4.439135553</a> 0 0 0</div><div>
O <a href="tel:5.632826739" value="+15632826739" target="_blank">5.632826739</a> 0.106710413 9.371683900</div><div>O 3.<a href="tel:786237039%20%C2%A0%200" value="+17862370390" target="_blank">786237039 0</a>.000000253 2.004168873 0 0 0</div>
<div>O <a href="tel:5.679356163" value="+15679356163" target="_blank">5.679356163</a> 1.893119223 2.865749494 0 0 0</div><div>O <a href="tel:5.679356013" value="+15679356013" target="_blank">5.679356013</a> 0.000000284 5.300712921 0 0 0</div>
<div>Ti 3.<a href="tel:786237167%20%C2%A0%201" value="+17862371671" target="_blank">786237167 1</a>.893119314 2.434961048 0 0 0</div><div>O 3.784151862 0.091369826 <a href="tel:7.703987185" value="+17703987185" target="_blank">7.703987185</a></div>
<div>O 5.708798989 1.892442447 6.880361912</div><div>Ti 5.656540734 0.004826812 7.324473563</div><div>Ti 5.679356123 1.893119290 4.869923271 0 0 0</div><div>O 7.572474301 1.893119196 4.439135553 0 0 0</div>
<div>O 9.459582336 0.105512475 9.346770960</div><div>O 7.572474431 0.000000253 2.004168873 0 0 0</div><div>O 9.465593555 1.893119223 2.865749494 0 0 0</div><div>O 9.465593405 0.000000284 5.300712921 0 0 0</div>
<div>Ti 7.572474559 1.893119314 2.434961048 0 0 0</div><div>O 7.554772871 0.092529059 7.810567182</div><div>O 9.460281877 1.880361752 6.889677179</div><div>Ti 9.462127972 0.010041797 7.356218473</div>
<div>Ti 9.465593515 1.893119290 4.869923271 0 0 0</div><div>O 0.000000483 5.679356588 4.439135553 0 0 0</div><div>O 1.886680103 3.893563507 9.319565625</div><div>O 0.000000353 3.786237139 2.004168873 0 0 0</div>
<div>O 1.893118771 5.679356615 2.865749494 0 0 0</div><div>O 1.893118621 3.786237108 5.300712921 0 0 0</div><div>Ti 0.000000225 5.679356706 2.434961048 0 0 0</div><div>
O 0.009728845 3.690929739 7.796792709</div><div>O 1.839161854 5.669349050 6.877866950</div><div>Ti 1.892211438 3.793554321 7.329299526</div><div>Ti 1.893118731 5.679356682 4.869923271 0 0 0</div>
<div>O 3.786236909 5.679356588 4.439135553 0 0 0</div><div>O 5.678297834 3.894457310 9.319180112</div><div>O 3.786237039 3.786237139 2.004168873 0 0 0</div><div>O 5.679356163 5.679356615 2.865749494 0 0 0</div>
<div>O 5.679356013 3.786237108 5.300712921 0 0 0</div><div>Ti 3.786237167 5.679356706 2.434961048 0 0 0</div><div>O 3.782722456 3.765422689 7.784652653</div><div>O 5.726282573 5.669289588 6.877328766</div>
<div>Ti 5.672570293 3.793739788 7.328672603</div><div>Ti 5.679356123 5.679356682 4.869923271 0 0 0</div><div>O 7.572474301 5.679356588 4.439135553 0 0 0</div><div>O 9.459694292 3.916997627 9.344247571</div>
<div>O 7.572474431 3.786237139 2.004168873 0 0 0</div><div>O 9.465593555 5.679356615 2.865749494 0 0 0</div><div>O 9.465593405 3.786237108 5.300712921 0 0 0</div><div>
Ti 7.572474559 5.679356706 2.434961048 0 0 0</div><div>O 7.574886459 3.690708329 7.795987694</div><div>O 9.459865583 5.677466605 6.892024147</div><div>Ti 9.460167357 3.798149610 7.339986241</div>
<div>Ti 9.465593515 5.679356682 4.869923271 0 0 0</div><div>O 0.000000483 9.465593980 4.439135553 0 0 0</div><div>O 1.948687925 7.634054874 9.357628643</div><div>O 0.000000353 7.572474531 2.004168873 0 0 0</div>
<div>O 1.893118771 9.465594007 2.865749494 0 0 0</div><div>O 1.893118621 7.572474500 5.300712921 0 0 0</div><div>Ti 0.000000225 9.465594098 2.434961048 0 0 0</div><div>
O 0.011184199 7.511662423 7.807078099</div><div>O 1.921596617 9.461918268 6.890041641</div><div>Ti 1.909224791 7.581173135 7.319849256</div><div>Ti 1.893118731 9.465594074 4.869923271 0 0 0</div>
<div>O 3.786236909 9.465593980 4.439135553 0 0 0</div><div>O 5.616804026 7.635203259 9.357864244</div><div>O 3.786237039 7.572474531 2.004168873 0 0 0</div><div>O 5.679356163 9.465594007 2.865749494 0 0 0</div>
<div>O 5.679356013 7.572474500 5.300712921 0 0 0</div><div>Ti 3.786237167 9.465594098 2.434961048 0 0 0</div><div>O 3.784033536 7.414439287 7.669716003</div><div>O 5.641905309 9.462026946 6.888740913</div>
<div>Ti 5.659888663 7.581281778 7.318420082</div><div>Ti 5.679356123 9.465594074 4.869923271 0 0 0</div><div>O 7.572474301 9.465593980 4.439135553 0 0 0</div><div>O 9.459832564 7.694844436 9.342741731</div>
<div>O 7.572474431 7.572474531 2.004168873 0 0 0</div><div>O 9.465593555 9.465594007 2.865749494 0 0 0</div><div>O 9.465593405 7.572474500 5.300712921 0 0 0</div><div>
Ti 7.572474559 9.465594098 2.434961048 0 0 0</div><div>O 7.555210394 7.512747404 7.806117908</div><div>O 9.459797133 9.459296235 6.890654154</div><div>Ti 9.461705540 7.585189627 7.355966295</div>
<div>Ti 9.465593515 9.465594074 4.869923271 0 0 0</div><div>Ti 0.012775824 0.080264092 9.764172184</div><div>O 0.004198830 2.014295393 10.354725958</div><div>Ti 3.782802066 0.619315986 9.710914890</div>
<div>O 3.782750671 2.232764337 10.696192873</div><div>Ti 7.550119745 0.080833759 9.763736061</div><div>O 7.559022429 2.014114205 10.354139563</div><div>Ti 0.002198845 3.698281375 9.757879686</div>
<div>O 0.007148561 5.818459090 10.364364317</div><div>Ti 3.782537369 3.846298462 9.818516668</div><div>O 3.782367862 5.449838654 10.717157989</div><div>Ti 7.566062541 3.697956554 9.757365047</div>
<div>O 7.556531494 5.818838139 10.363967858</div><div>Ti 0.015204194 7.493513969 9.762312470</div><div>O 0.032769847 9.592199404 10.368179577</div><div>Ti 3.783036462 7.037460798 9.688941701</div>
<div>Ti 7.548106124 7.493766833 9.762123230</div><div>O 7.529637401 9.591829251 10.367981537</div><div>K_POINTS automatic </div><div> 2 2 1 1 1 1</div></div></div>