[Pw_forum] FW: Error in routine cdiaghg (81): S matrix not positive definite
vijaya subramanian
vijaya65 at hotmail.com
Mon Dec 31 05:27:01 CET 2012
From: vijaya65 at hotmail.com
To: pw_users at pwscf.org
Subject: Error in routine cdiaghg (81): S matrix not positive definite
Date: Mon, 31 Dec 2012 04:24:43 +0000
Hi
I am trying to run a relaxation calculation on a polymer crystal and get the following error message:
Program PWSCF v.5.0.1 starts on 30Dec2012 at 10:30:12
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Serial version
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
Waiting for input...
Reading input from standard input
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3587 1913 597 63877 24887 4339
bravais-lattice index = 0
lattice parameter (alat) = 16.2138 a.u.
unit-cell volume = 727.7673 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 3
number of electrons = 96.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-05
mixing beta = 0.9000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
nstep = 50
celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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) = ( 0.000000 0.572259 0.000000 )
a(3) = ( 0.000000 0.000000 0.298363 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.747459 0.000000 )
b(3) = ( 0.000000 0.000000 3.351621 )
PseudoPot. # 1 for C read from file:
/home/vijaya/espresso-5.0.1/pseudo/C.pbe-van_ak.UPF
MD5 check sum: 208ba58bdb8fe35738797ed1568e775a
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 721 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
PseudoPot. # 2 for F read from file:
/home/vijaya/espresso-5.0.1/pseudo/F.pbe-n-van.UPF
MD5 check sum: 5af8ef079e3593d0ade90c3850d63ba5
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 799 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200
PseudoPot. # 3 for H read from file:
/home/vijaya/espresso-5.0.1/pseudo/H.pbe-van_ak.UPF
MD5 check sum: 077eb6d537518a38cb46c6de387227b7
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 615 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.800
atomic species valence mass pseudopotential
C 4.00 12.01100 C ( 1.00)
F 7.00 18.99800 F ( 1.00)
H 1.00 1.00794 H ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.0000000 0.0995737 0.1491846 )
3 C tau( 3) = ( 0.0000000 0.0000000 0.2983692 )
4 C tau( 4) = ( 0.0000000 0.0995737 0.4475538 )
5 F tau( 5) = ( 0.1260004 0.2031533 0.1491846 )
6 F tau( 6) = ( -0.1260004 0.2031533 0.1491846 )
7 F tau( 7) = ( 0.1260004 0.2031533 0.4475538 )
8 F tau( 8) = ( -0.1260004 0.2031533 0.4475538 )
9 H tau( 9) = ( 0.1050003 -0.0709606 0.0000000 )
10 H tau( 10) = ( -0.1050003 -0.0709606 0.0000000 )
11 H tau( 11) = ( 0.1050003 -0.0709606 0.2983692 )
12 H tau( 12) = ( -0.1050003 -0.0709606 0.2983692 )
13 C tau( 13) = ( 0.5000015 0.2861314 0.0000000 )
14 C tau( 14) = ( 0.5000015 0.3857052 0.1491846 )
15 C tau( 15) = ( 0.5000015 0.2861314 0.2983692 )
16 C tau( 16) = ( 0.5000015 0.3857052 0.4475538 )
17 F tau( 17) = ( 0.6260019 0.4892847 0.1491846 )
18 F tau( 18) = ( 0.3740012 0.4892847 0.1491846 )
19 F tau( 19) = ( 0.6260019 0.4892847 0.4475538 )
20 F tau( 20) = ( 0.3740012 0.4892847 0.4475538 )
21 H tau( 21) = ( 0.6050019 0.2151708 0.0000000 )
22 H tau( 22) = ( 0.3950012 0.2151708 0.0000000 )
23 H tau( 23) = ( 0.6050019 0.2151708 0.2983692 )
24 H tau( 24) = ( 0.3950012 0.2151708 0.2983692 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
k( 2) = ( 0.0000000 0.0000000 -1.6758103), wk = 0.5000000
k( 3) = ( 0.0000000 -0.8737296 0.0000000), wk = 0.5000000
k( 4) = ( 0.0000000 -0.8737296 -1.6758103), wk = 0.5000000
Dense grid: 63877 G-vectors FFT dimensions: ( 90, 54, 27)
Smooth grid: 24887 G-vectors FFT dimensions: ( 72, 40, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.30 Mb ( 3144, 48)
NL pseudopotentials 8.06 Mb ( 3144, 168)
Each V/rho on FFT grid 2.00 Mb ( 131220)
Each G-vector array 0.49 Mb ( 63877)
G-vector shells 0.07 Mb ( 8822)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.12 Mb ( 168, 48)
Arrays for rho mixing 16.02 Mb ( 131220, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 95.99960, renormalised to 96.00000
Starting wfc are 72 randomized atomic wfcs
total cpu time spent up to now is 9.6 secs
per-process dynamical memory: 41.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.90
CG style diagonalization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (81):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I have searched the forum but not found any solution to the problem. Does anyone know what is wrong in the input
that gives me this error?
Thanks
Vijaya
UNM
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