[Pw_forum] Error in routine cdiaghg (3939): S matrix not positive definite
Muhammad Adnan
adnansaqlain at gmail.com
Thu Jun 26 18:20:05 CEST 2014
i am running NSCF calculation using ultrasoft pseudopotentilas. but i
encounter the following error
Error in routine cdiaghg (3939): S matrix not positive definite
i changed the pp to paw but still having the same problem. please help me
to fix this problem. thanking you in advance.
Adnan
PhD student, UFJF Brazil
the input file is as under
&CONTROL
title = 'paw-4.5' ,
calculation = 'nscf' ,
restart_mode = 'from_scratch' ,
outdir = '/users/saqlain' ,
wfcdir = '/users/saqlain' ,
pseudo_dir = '/home/saqlain/psp' ,
prefix = 'paw-u4.5' ,
etot_conv_thr = 1.0D-4 ,
forc_conv_thr = 1.0D-3 ,
nstep = 500 ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.8897265,
nat = 107,
ntyp = 2,
ecutwfc = 35 ,
ecutrho = 350 ,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = 1,
lda_plus_u = .true.
Hubbard_U(1) = 4.5,
nbnd = 600 ,
/
&ELECTRONS
electron_maxstep = 200,
conv_thr = 1.0D-10 ,
/
&IONS
/
CELL_PARAMETERS cubic
11.3550000000 0.000000000 0.000000000
0.000000000 11.355000000 0.000000000
0.000000000 0.000000000 25.028000000
ATOMIC_SPECIES
Ti 47.86700 Ti.pw91-spn-kjpaw_psl.1.0.0.UPF
O 16.00000 O.pw91-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
O 0.000000483 1.893119196 4.439135553 0 0 0
O 1.932436573 0.107522403 9.371464823
O 0.000000353 0.000000253 2.004168873 0 0 0
O 1.893118771 1.893119223 2.865749494 0 0 0
O 1.893118621 0.000000284 5.300712921 0 0 0
Ti 0.000000225 1.893119314 2.434961048 0 0 0
O 0.011620329 0.092228523 7.811695909
O 1.856232695 1.892118359 6.880978828
Ti 1.913340667 0.004605451 7.326219501
Ti 1.893118731 1.893119290 4.869923271 0 0 0
O 3.786236909 1.893119196 4.439135553 0 0 0
O 5.632826739 0.106710413 9.371683900
O 3.786237039 0.000000253 2.004168873 0 0 0
O 5.679356163 1.893119223 2.865749494 0 0 0
O 5.679356013 0.000000284 5.300712921 0 0 0
Ti 3.786237167 1.893119314 2.434961048 0 0 0
O 3.784151862 0.091369826 7.703987185
O 5.708798989 1.892442447 6.880361912
Ti 5.656540734 0.004826812 7.324473563
Ti 5.679356123 1.893119290 4.869923271 0 0 0
O 7.572474301 1.893119196 4.439135553 0 0 0
O 9.459582336 0.105512475 9.346770960
O 7.572474431 0.000000253 2.004168873 0 0 0
O 9.465593555 1.893119223 2.865749494 0 0 0
O 9.465593405 0.000000284 5.300712921 0 0 0
Ti 7.572474559 1.893119314 2.434961048 0 0 0
O 7.554772871 0.092529059 7.810567182
O 9.460281877 1.880361752 6.889677179
Ti 9.462127972 0.010041797 7.356218473
Ti 9.465593515 1.893119290 4.869923271 0 0 0
O 0.000000483 5.679356588 4.439135553 0 0 0
O 1.886680103 3.893563507 9.319565625
O 0.000000353 3.786237139 2.004168873 0 0 0
O 1.893118771 5.679356615 2.865749494 0 0 0
O 1.893118621 3.786237108 5.300712921 0 0 0
Ti 0.000000225 5.679356706 2.434961048 0 0 0
O 0.009728845 3.690929739 7.796792709
O 1.839161854 5.669349050 6.877866950
Ti 1.892211438 3.793554321 7.329299526
Ti 1.893118731 5.679356682 4.869923271 0 0 0
O 3.786236909 5.679356588 4.439135553 0 0 0
O 5.678297834 3.894457310 9.319180112
O 3.786237039 3.786237139 2.004168873 0 0 0
O 5.679356163 5.679356615 2.865749494 0 0 0
O 5.679356013 3.786237108 5.300712921 0 0 0
Ti 3.786237167 5.679356706 2.434961048 0 0 0
O 3.782722456 3.765422689 7.784652653
O 5.726282573 5.669289588 6.877328766
Ti 5.672570293 3.793739788 7.328672603
Ti 5.679356123 5.679356682 4.869923271 0 0 0
O 7.572474301 5.679356588 4.439135553 0 0 0
O 9.459694292 3.916997627 9.344247571
O 7.572474431 3.786237139 2.004168873 0 0 0
O 9.465593555 5.679356615 2.865749494 0 0 0
O 9.465593405 3.786237108 5.300712921 0 0 0
Ti 7.572474559 5.679356706 2.434961048 0 0 0
O 7.574886459 3.690708329 7.795987694
O 9.459865583 5.677466605 6.892024147
Ti 9.460167357 3.798149610 7.339986241
Ti 9.465593515 5.679356682 4.869923271 0 0 0
O 0.000000483 9.465593980 4.439135553 0 0 0
O 1.948687925 7.634054874 9.357628643
O 0.000000353 7.572474531 2.004168873 0 0 0
O 1.893118771 9.465594007 2.865749494 0 0 0
O 1.893118621 7.572474500 5.300712921 0 0 0
Ti 0.000000225 9.465594098 2.434961048 0 0 0
O 0.011184199 7.511662423 7.807078099
O 1.921596617 9.461918268 6.890041641
Ti 1.909224791 7.581173135 7.319849256
Ti 1.893118731 9.465594074 4.869923271 0 0 0
O 3.786236909 9.465593980 4.439135553 0 0 0
O 5.616804026 7.635203259 9.357864244
O 3.786237039 7.572474531 2.004168873 0 0 0
O 5.679356163 9.465594007 2.865749494 0 0 0
O 5.679356013 7.572474500 5.300712921 0 0 0
Ti 3.786237167 9.465594098 2.434961048 0 0 0
O 3.784033536 7.414439287 7.669716003
O 5.641905309 9.462026946 6.888740913
Ti 5.659888663 7.581281778 7.318420082
Ti 5.679356123 9.465594074 4.869923271 0 0 0
O 7.572474301 9.465593980 4.439135553 0 0 0
O 9.459832564 7.694844436 9.342741731
O 7.572474431 7.572474531 2.004168873 0 0 0
O 9.465593555 9.465594007 2.865749494 0 0 0
O 9.465593405 7.572474500 5.300712921 0 0 0
Ti 7.572474559 9.465594098 2.434961048 0 0 0
O 7.555210394 7.512747404 7.806117908
O 9.459797133 9.459296235 6.890654154
Ti 9.461705540 7.585189627 7.355966295
Ti 9.465593515 9.465594074 4.869923271 0 0 0
Ti 0.012775824 0.080264092 9.764172184
O 0.004198830 2.014295393 10.354725958
Ti 3.782802066 0.619315986 9.710914890
O 3.782750671 2.232764337 10.696192873
Ti 7.550119745 0.080833759 9.763736061
O 7.559022429 2.014114205 10.354139563
Ti 0.002198845 3.698281375 9.757879686
O 0.007148561 5.818459090 10.364364317
Ti 3.782537369 3.846298462 9.818516668
O 3.782367862 5.449838654 10.717157989
Ti 7.566062541 3.697956554 9.757365047
O 7.556531494 5.818838139 10.363967858
Ti 0.015204194 7.493513969 9.762312470
O 0.032769847 9.592199404 10.368179577
Ti 3.783036462 7.037460798 9.688941701
Ti 7.548106124 7.493766833 9.762123230
O 7.529637401 9.591829251 10.367981537
K_POINTS automatic
2 2 1 1 1 1
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