[QE-users] Error S matrix not positive definite
DHILSHADA V.N.
vndhilshada184 at gmail.com
Wed Aug 24 14:41:46 CEST 2022
Hai
I have performed relax calculation. I found the error S matrix not positive
definite. Here I have attached input and output. Please help me to solve
this problem.
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Program PWSCF v.6.7MaX starts on 20Aug2022 at 14:24:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 40 processors
MPI processes distributed on 4 nodes
R & G space division: proc/nbgrp/npool/nimage = 40
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Cd.pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 32 32 9 4799 4799 699
Max 34 34 10 4827 4827 720
Sum 1303 1303 367 192191 192191 28237
bravais-lattice index = 4
lattice parameter (alat) = 13.7950 a.u.
unit-cell volume = 11398.8843 (a.u.)^3
number of atoms/cell = 36
number of atomic types = 3
number of electrons = 204.00
number of Kohn-Sham states= 122
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
scf convergence threshold = 1.0E-03
mixing beta = 0.4000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 13.795001 celldm(2)= 1.000000 celldm(3)= 5.013795
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 5.013795 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.199450 )
PseudoPot. # 1 for Cd read from file:
./Cd.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: a744746c89d2344a134ead0d8ab94e7a
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1239 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for S read from file:
./S.pbe-nl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 816524f9d2370a67bf2b5249ef8e004b
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1151 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for C read from file:
./C.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1fdd950c42eb37d8afe3dd2f8d12311e
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cd 12.00 112.41100 Cd( 1.00)
S 6.00 32.06600 S ( 1.00)
C 4.00 12.01070 C ( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Cd 2 4.5000 0.0000 0.0000 0.0000
S 1 4.2000 0.0000 0.0000 0.0000
No symmetry found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
Cartesian axes
site n. atom positions (alat units)
1 Cd tau( 1) = ( 0.4629001 0.1048012 1.4227388 )
2 Cd tau( 2) = ( 0.4616325 0.6828834 1.4227388 )
3 Cd tau( 3) = ( -0.0377337 0.3938423 1.4227388 )
4 Cd tau( 4) = ( 0.7953210 0.1047660 1.8755878 )
5 Cd tau( 5) = ( -0.2046790 0.6828482 1.8755878 )
6 Cd tau( 6) = ( 0.2959548 0.3938070 1.8755878 )
7 S tau( 7) = ( 0.4628701 0.1048447 1.7786768 )
8 S tau( 8) = ( 0.4616025 0.6829267 1.7786768 )
9 S tau( 9) = ( -0.0377637 0.3938856 1.7786768 )
10 S tau( 10) = ( 0.7953204 0.1048421 2.2314788 )
11 S tau( 11) = ( -0.2046795 0.6829241 2.2314788 )
12 S tau( 12) = ( 0.2959542 0.3938830 2.2314788 )
13 C tau( 13) = ( 0.1775568 0.8199736 2.5704695 )
14 C tau( 14) = ( 0.5089804 0.0512758 2.5704695 )
15 C tau( 15) = ( 0.5089815 0.2459292 2.5704695 )
16 C tau( 16) = ( 0.3404051 0.3432568 2.5704695 )
17 C tau( 17) = ( 0.3404060 0.5379104 2.5704695 )
18 C tau( 18) = ( 0.1718297 0.6352379 2.5704695 )
19 C tau( 19) = ( 0.5147077 0.8199736 2.5704695 )
20 C tau( 20) = ( 0.8461312 0.0512758 2.5704695 )
21 C tau( 21) = ( 0.8461322 0.2459292 2.5704695 )
22 C tau( 22) = ( 0.6775558 0.3432568 2.5704695 )
23 C tau( 23) = ( 0.6775568 0.5379104 2.5704695 )
24 C tau( 24) = ( 0.5089804 0.6352379 2.5704695 )
25 C tau( 25) = ( -0.1481416 0.8199736 2.5704695 )
26 C tau( 26) = ( 0.1832819 0.0512758 2.5704695 )
27 C tau( 27) = ( 0.1832830 0.2459292 2.5704695 )
28 C tau( 28) = ( 0.0147066 0.3432568 2.5704695 )
29 C tau( 29) = ( 0.0147075 0.5379104 2.5704695 )
30 C tau( 30) = ( -0.1538688 0.6352379 2.5704695 )
31 C tau( 31) = ( 0.1773092 0.6257474 2.5704695 )
32 C tau( 32) = ( 0.5144599 0.6257474 2.5704695 )
33 C tau( 33) = ( -0.1483893 0.6257474 2.5704695 )
34 C tau( 34) = ( 0.5199393 0.0512758 2.5704695 )
35 C tau( 35) = ( 0.3513640 0.3432568 2.5704695 )
36 C tau( 36) = ( 0.1827886 0.6352379 2.5704695 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Cd tau( 1) = ( 0.5234072 0.1210140 0.2837649 )
2 Cd tau( 2) = ( 0.8558954 0.7885259 0.2837649 )
3 Cd tau( 3) = ( 0.1896513 0.4547699 0.2837649 )
4 Cd tau( 4) = ( 0.8558077 0.1209734 0.3740855 )
5 Cd tau( 5) = ( 0.1895636 0.7884852 0.3740855 )
6 Cd tau( 6) = ( 0.5233194 0.4547291 0.3740855 )
7 S tau( 7) = ( 0.5234022 0.1210642 0.3547566 )
8 S tau( 8) = ( 0.8558904 0.7885758 0.3547566 )
9 S tau( 9) = ( 0.1896463 0.4548199 0.3547566 )
10 S tau( 10) = ( 0.8558510 0.1210612 0.4450679 )
11 S tau( 11) = ( 0.1896070 0.7885728 0.4450679 )
12 S tau( 12) = ( 0.5233627 0.4548169 0.4450679 )
13 C tau( 13) = ( 0.6509688 0.9468239 0.5126795 )
14 C tau( 14) = ( 0.5385845 0.0592081 0.5126795 )
15 C tau( 15) = ( 0.6509688 0.2839746 0.5126795 )
16 C tau( 16) = ( 0.5385845 0.3963589 0.5126795 )
17 C tau( 17) = ( 0.6509687 0.6211254 0.5126795 )
18 C tau( 18) = ( 0.5385845 0.7335096 0.5126795 )
19 C tau( 19) = ( 0.9881196 0.9468239 0.5126795 )
20 C tau( 20) = ( 0.8757353 0.0592081 0.5126795 )
21 C tau( 21) = ( 0.9881195 0.2839746 0.5126795 )
22 C tau( 22) = ( 0.8757352 0.3963589 0.5126795 )
23 C tau( 23) = ( 0.9881196 0.6211254 0.5126795 )
24 C tau( 24) = ( 0.8757352 0.7335096 0.5126795 )
25 C tau( 25) = ( 0.3252703 0.9468239 0.5126795 )
26 C tau( 26) = ( 0.2128860 0.0592081 0.5126795 )
27 C tau( 27) = ( 0.3252703 0.2839746 0.5126795 )
28 C tau( 28) = ( 0.2128860 0.3963589 0.5126795 )
29 C tau( 29) = ( 0.3252703 0.6211254 0.5126795 )
30 C tau( 30) = ( 0.2128860 0.7335096 0.5126795 )
31 C tau( 31) = ( 0.5385846 0.7225509 0.5126795 )
32 C tau( 32) = ( 0.8757353 0.7225509 0.5126795 )
33 C tau( 33) = ( 0.2128861 0.7225509 0.5126795 )
34 C tau( 34) = ( 0.5495434 0.0592081 0.5126795 )
35 C tau( 35) = ( 0.5495434 0.3963589 0.5126795 )
36 C tau( 36) = ( 0.5495434 0.7335096 0.5126795 )
number of k points= 4 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.5000000
k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.5000000
k( 4) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.5000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
k( 2) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.5000000
k( 3) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.5000000
k( 4) = ( -0.5000000 0.0000000 0.0000000), wk = 0.5000000
Dense grid: 192191 G-vectors FFT dimensions: ( 45, 45, 225)
Dynamical RAM for wfc: 1.12 MB
Dynamical RAM for wfc (w. buffer): 5.59 MB
Dynamical RAM for U proj.: 0.44 MB
Dynamical RAM for U proj. (w. buff.): 2.20 MB
Dynamical RAM for str. fact: 0.22 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 3.19 MB
Dynamical RAM for qrad: 2.41 MB
Dynamical RAM for rho,v,vnew: 0.50 MB
Dynamical RAM for rhoin: 0.17 MB
Dynamical RAM for rho*nmix: 1.17 MB
Dynamical RAM for G-vectors: 0.31 MB
Dynamical RAM for h,s,v(r/c): 2.73 MB
Dynamical RAM for <psi|beta>: 0.65 MB
Dynamical RAM for psi: 2.24 MB
Dynamical RAM for hpsi: 2.24 MB
Dynamical RAM for spsi: 2.24 MB
Dynamical RAM for wfcinit/wfcrot: 3.89 MB
Dynamical RAM for addusdens: 15.39 MB
Dynamical RAM for addusforce: 18.89 MB
Estimated static dynamical RAM per process > 16.52 MB
Estimated max dynamical RAM per process > 35.41 MB
Estimated total dynamical RAM > 1.38 GB
Check: negative core charge= -0.000295
Initial potential from superposition of free atoms
starting charge 203.96951, renormalised to 204.00000
negative rho (up, down): 1.643E+00 0.000E+00
--- in v_hubbard ---
Hubbard energy 1.2348
-------
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.50000000
U( 2) = 4.20000000
atom 1 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 2 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 3 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 4 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 5 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 6 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 7 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 8 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 9 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 10 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 11 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atom 12 Tr[ns(na)] = 4.00000
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
N of occupied +U levels = 84.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 174 randomized atomic wfcs
total cpu time spent up to now is 1.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.40
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (323):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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&CONTROL
calculation = "relax"
pseudo_dir = "."
verbosity = "high"
/
&SYSTEM
a = 7.30000e+00
b = 7.3e+00
c = 3.66007e+01
degauss = 1.00000e-02
ecutrho = 1.00000e+02
ecutwfc = 2.50000e+01
ibrav = 4
nat = 36
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
lda_plus_u = .TRUE.
Hubbard_u(1) = 4.5
Hubbard_u(2) = 4.2
/
&ELECTRONS
conv_thr = 1.00000e-03
electron_maxstep = 2000
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
K_POINTS {automatic}
2 2 1 0 0 0
ATOMIC_SPECIES
Cd 112.41100 Cd.pbe-n-rrkjus_psl.1.0.0.UPF
S 32.06600 S.pbe-nl-rrkjus_psl.1.0.0.UPF
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Cd 3.379171 0.765049 10.385993
Cd 3.369917 4.985049 10.385993
Cd -0.275456 2.875049 10.385993
Cd 5.805843 0.764792 13.691791
Cd -1.494157 4.984792 13.691791
Cd 2.160470 2.874791 13.691791
S 3.378952 0.765366 12.984341
S 3.369698 4.985365 12.984341
S -0.275675 2.875365 12.984341
S 5.805839 0.765347 16.289795
S -1.494160 4.985346 16.289795
S 2.160466 2.875346 16.289795
C 1.296165 5.985807 18.764427
C 3.715557 0.374313 18.764427
C 3.715565 1.795283 18.764427
C 2.484957 2.505775 18.764427
C 2.484964 3.926746 18.764427
C 1.254357 4.637237 18.764427
C 3.757366 5.985807 18.764427
C 6.176758 0.374313 18.764427
C 6.176765 1.795283 18.764427
C 4.946157 2.505775 18.764427
C 4.946165 3.926746 18.764427
C 3.715557 4.637237 18.764427
C -1.081434 5.985807 18.764427
C 1.337958 0.374313 18.764427
C 1.337966 1.795283 18.764427
C 0.107358 2.505775 18.764427
C 0.107365 3.926746 18.764427
C -1.123242 4.637237 18.764427
C 1.294357 4.567956 18.764427
C 3.755557 4.567956 18.764427
C -1.083242 4.567956 18.764427
C 3.795557 0.374313 18.764427
C 2.564957 2.505775 18.764427
C 1.334357 4.637237 18.764427
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