[QE-users] Error in routine cdiaghg (1590): S matrix not positive definite
Jibiao Li
jibiaoli at foxmail.com
Fri Nov 8 12:14:08 CET 2019
Dear QE community,
I am using QE 6.4.1 to calculate band structure of SbBiTe. However, an error appeared:
... ... ...
The potential is recalculated from file :
./bulk.save/charge-density
Starting wfcs are 270 randomized atomic wfcs + 20 random wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (1590):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Is there anyone can help me remove this error?
My input files
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = 'bulk' ,
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-5 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 60,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 411 ,
nbnd = 290,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'gaussian' ,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
electron_maxstep = 299,
conv_thr = 1d-11 ,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
CELL_PARAMETERS angstrom
8.525783444 0.000815216 0.000018329
-4.262185569 7.385829154 -0.001218091
0.000043425 -0.005001079 30.836108126
ATOMIC_SPECIES
Sb 121.76000 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
Bi 208.98000 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
Te 127.60000 Te.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Sb 0.000607232 0.001871082 0.399039067
Sb 0.501288890 0.001917682 0.398749530
Sb -0.000255183 -0.000034397 0.603377168
Sb 0.000053589 0.500081762 0.603110412
Sb 0.500376595 0.000047514 0.603623793
Sb 0.500432973 0.500601836 0.599662567
Sb 0.332467473 0.165254205 0.730814033
Sb 0.332839569 0.667459368 0.730436516
Sb 0.835043523 0.667852834 0.730867402
Sb 0.331660750 0.665519000 0.936212541
Sb 0.834349683 0.168078699 0.932037496
Sb 0.833854649 0.665835576 0.932554922
Sb 0.664647908 0.332511854 0.064621886
Sb 0.664576894 0.831967286 0.068688594
Sb 0.166755422 0.333493308 0.270660390
Sb 0.166086633 0.833017247 0.267385014
Sb 0.666640254 0.333667578 0.271245031
Sb 0.666782811 0.833032691 0.267359825
Bi 0.999509726 0.498835628 0.397430547
Bi 0.499483602 0.499161467 0.397739684
Bi 0.833630842 0.166460017 0.729498858
Bi 0.333325018 0.166965201 0.937915366
Bi 0.167534320 0.333838916 0.063065759
Bi 0.167321215 0.833424634 0.063038883
Te 0.001776236 0.002919465 0.212501289
Te -0.001642727 0.497040277 0.214052367
Te 0.501165223 0.003183355 0.213610326
Te 0.498269182 0.496449440 0.214539076
Te 0.004336714 -0.003315675 0.787423295
Te 0.004313177 0.507684457 0.786389658
Te 0.492483985 -0.003734890 0.786931931
Te 0.499733971 0.499828237 0.786066361
Te 0.332049307 0.163661018 0.547177623
Te 0.331953538 0.668208914 0.546164053
Te 0.833269551 0.166805474 0.548196809
Te 0.836262480 0.667999275 0.546049664
Te 0.340508175 0.170158770 0.121152437
Te 0.336646254 0.668230082 0.122865146
Te 0.827780598 0.166550754 0.121620989
Te 0.827710161 0.661048893 0.121917317
Te 0.166547156 0.338364713 0.878514025
Te 0.166613069 0.828010360 0.879626573
Te 0.670248032 0.335097724 0.877339199
Te 0.663579554 0.831642766 0.878174250
Te 0.162730563 0.325903929 0.455925768
Te 0.170655269 0.840838108 0.454502654
Te 0.663124521 0.325694700 0.455777549
Te 0.670426112 0.841159582 0.454956168
Te -0.011854121 -0.005880215 -0.001275168
Te 0.994378719 0.496892603 -0.002938549
Te 0.508755518 -0.000248823 0.000226219
Te 0.508815692 0.508889432 0.000471105
Te 0.330460775 0.161397938 0.333162187
Te 0.336023042 0.671778472 0.331536998
Te 0.830786079 0.161110801 0.333119026
Te 0.835948462 0.672213616 0.331909716
Te 0.172211479 0.336115006 0.665281223
Te 0.166546105 0.833344380 0.666961179
Te 0.664216226 0.336352010 0.665482683
Te 0.664157403 0.827743391 0.665452418
K_POINTS automatic
4 4 1 0 0 0
&CONTROL
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = 'bulk' ,
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-5 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 60,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 411 ,
nbnd = 290,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'gaussian' ,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
electron_maxstep = 299,
conv_thr = 1d-11 ,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
CELL_PARAMETERS angstrom
8.525783444 0.000815216 0.000018329
-4.262185569 7.385829154 -0.001218091
0.000043425 -0.005001079 30.836108126
ATOMIC_SPECIES
Sb 121.76000 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
Bi 208.98000 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
Te 127.60000 Te.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Sb 0.000607232 0.001871082 0.399039067
Sb 0.501288890 0.001917682 0.398749530
Sb -0.000255183 -0.000034397 0.603377168
Sb 0.000053589 0.500081762 0.603110412
Sb 0.500376595 0.000047514 0.603623793
Sb 0.500432973 0.500601836 0.599662567
Sb 0.332467473 0.165254205 0.730814033
Sb 0.332839569 0.667459368 0.730436516
Sb 0.835043523 0.667852834 0.730867402
Sb 0.331660750 0.665519000 0.936212541
Sb 0.834349683 0.168078699 0.932037496
Sb 0.833854649 0.665835576 0.932554922
Sb 0.664647908 0.332511854 0.064621886
Sb 0.664576894 0.831967286 0.068688594
Sb 0.166755422 0.333493308 0.270660390
Sb 0.166086633 0.833017247 0.267385014
Sb 0.666640254 0.333667578 0.271245031
Sb 0.666782811 0.833032691 0.267359825
Bi 0.999509726 0.498835628 0.397430547
Bi 0.499483602 0.499161467 0.397739684
Bi 0.833630842 0.166460017 0.729498858
Bi 0.333325018 0.166965201 0.937915366
Bi 0.167534320 0.333838916 0.063065759
Bi 0.167321215 0.833424634 0.063038883
Te 0.001776236 0.002919465 0.212501289
Te -0.001642727 0.497040277 0.214052367
Te 0.501165223 0.003183355 0.213610326
Te 0.498269182 0.496449440 0.214539076
Te 0.004336714 -0.003315675 0.787423295
Te 0.004313177 0.507684457 0.786389658
Te 0.492483985 -0.003734890 0.786931931
Te 0.499733971 0.499828237 0.786066361
Te 0.332049307 0.163661018 0.547177623
Te 0.331953538 0.668208914 0.546164053
Te 0.833269551 0.166805474 0.548196809
Te 0.836262480 0.667999275 0.546049664
Te 0.340508175 0.170158770 0.121152437
Te 0.336646254 0.668230082 0.122865146
Te 0.827780598 0.166550754 0.121620989
Te 0.827710161 0.661048893 0.121917317
Te 0.166547156 0.338364713 0.878514025
Te 0.166613069 0.828010360 0.879626573
Te 0.670248032 0.335097724 0.877339199
Te 0.663579554 0.831642766 0.878174250
Te 0.162730563 0.325903929 0.455925768
Te 0.170655269 0.840838108 0.454502654
Te 0.663124521 0.325694700 0.455777549
Te 0.670426112 0.841159582 0.454956168
Te -0.011854121 -0.005880215 -0.001275168
Te 0.994378719 0.496892603 -0.002938549
Te 0.508755518 -0.000248823 0.000226219
Te 0.508815692 0.508889432 0.000471105
Te 0.330460775 0.161397938 0.333162187
Te 0.336023042 0.671778472 0.331536998
Te 0.830786079 0.161110801 0.333119026
Te 0.835948462 0.672213616 0.331909716
Te 0.172211479 0.336115006 0.665281223
Te 0.166546105 0.833344380 0.666961179
Te 0.664216226 0.336352010 0.665482683
Te 0.664157403 0.827743391 0.665452418
K_POINTS crystal_b
5
0.000000000 0.000000000 0.000000000 36.000000000
0.666655000 -0.333333000 0.000000000 18.000000000
0.500000000 0.000000000 0.000000000 32.000000000
0.000000000 0.000000000 0.000000000 5.000000000
0.000000000 0.000000000 0.500000000 1.000000000
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
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