[Q-e-developers] Problems converging anions in vacuum
Oliviero Andreussi
oliviero.andreussi at epfl.ch
Fri May 11 12:04:30 CEST 2012
Just to make things more reproducible, I rerun some tests with clean
versions of QE, both the svn and the 4.3.2, the latter also using the
gamma only algorithm, you can find the input and outputs attached. There
are some small differences in the numbers, but the overall effect is the
same, the SCF goes nuts. I would like to stress that the problem is not
system specific, the same happens for the input atomic positions
translated or in larger cells, with or without martyna-tuckerman
correction, and the same happens for many anions (10 out of 60,
including OH-), even though all these tests were performed with a local
version of QE. As I said briefly in the previous email, the local
modifications do nothing for this specific calculations, i.e. anions in
vacuum, and actually when you include a dielectric medium the
calculations do converge. I understand that it is always better to be
extremely careful with local modifications, but after the tests of today
I would be even more confident that the problem is in QE, not in our
version.
Oliviero
On 05/10/2012 10:46 PM, Paolo Giannozzi wrote:
> It should be helpful to know if the same phenomenon
> (which seems to me clearly pathological) exists in an
> unmodified version of QE and with K_POINT gamma
> as well.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
-------------- next part --------------
&CONTROL
!
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS'
outdir = './'
prefix = 'c64197'
tprnfor = .TRUE.
!
/
&SYSTEM
!
ecutrho = 300
ecutwfc = 30
!
ibrav = 1
celldm( 1 ) = 50
!
nat = 7
ntyp = 3
!
tot_charge = -1
!
/
&ELECTRONS
!
conv_thr = 5.D-9
diagonalization = 'cg'
mixing_beta = 0.4
electron_maxstep = 200
!
/
&IONS
!
ion_dynamics = 'bfgs'
!
/
K_POINTS (automatic)
1 1 1 0 0 0
ATOMIC_SPECIES
C 12 C.pbe-rrkjus.UPF
H 1 H.pbe-rrkjus.UPF
O 16 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (angstrom)
C -1.301514464 0.322267800 -0.013534662
H -0.992221776 -0.730771277 -0.017468400
H -0.953317139 0.822347547 -0.927803089
H -2.403944997 0.357568238 -0.004148297
C -0.798965029 0.994835251 1.231555280
O -0.624449875 2.333980957 1.186305977
O -0.565657575 0.408425490 2.283827156
-------------- next part --------------
Program PWSCF v.5.0 starts on 11May2012 at 9:18:44
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
Parallel version (MPI), running on 8 processors
R & G space division: proc/pool = 8
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
Warning: card &IONS ignored
Warning: card ! ignored
Warning: card ION_DYNAMICS = 'BFGS' ignored
Warning: card ! ignored
Warning: card / ignored
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 7458 2985 746 1371114 346843 43370
Max 7459 2986 747 1371116 346857 43373
Sum 59665 23881 5973 10968915 2774807 346971
bravais-lattice index = 1
lattice parameter (alat) = 50.0000 a.u.
unit-cell volume = 125000.0000 (a.u.)^3
number of atoms/cell = 7
number of atomic types = 3
number of electrons = 24.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 5.0E-09
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 50.000000 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 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/C.pbe-rrkjus.UPF
MD5 check sum: 95fa12f085d2e18f476bcc6e9c8e426e
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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
PseudoPot. # 2 for H read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/H.pbe-rrkjus.UPF
MD5 check sum: bfac04b7ccebeaf0326b5278624b3e08
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/O.pbe-rrkjus.UPF
MD5 check sum: a2d6ea7c9cd2620aae7e5676ca7d6432
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1095 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
C 4.00 12.00000 C( 1.00)
H 1.00 1.00000 H( 1.00)
O 6.00 16.00000 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.0491901 0.0121800 -0.0005115 )
2 H tau( 2) = ( -0.0375005 -0.0276192 -0.0006602 )
3 H tau( 3) = ( -0.0360302 0.0310802 -0.0350659 )
4 H tau( 4) = ( -0.0908560 0.0135141 -0.0001568 )
5 C tau( 5) = ( -0.0301965 0.0375993 0.0465460 )
6 O tau( 6) = ( -0.0236008 0.0882117 0.0448359 )
7 O tau( 7) = ( -0.0213788 0.0154362 0.0863162 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 10968915 G-vectors FFT dimensions: ( 288, 288, 288)
Smooth grid: 2774807 G-vectors FFT dimensions: ( 180, 180, 180)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 7.94 Mb ( 43372, 12)
NL pseudopotentials 25.15 Mb ( 43372, 38)
Each V/rho on FFT grid 45.56 Mb (2985984)
Each G-vector array 10.46 Mb (1371116)
G-vector shells 0.12 Mb ( 15817)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.00 Mb ( 6, 6)
Each <psi_i|beta_j> matrix 0.01 Mb ( 38, 12)
Arrays for rho mixing 364.50 Mb (2985984, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.007891
starting charge 22.99989, renormalised to 24.00000
negative rho (up, down): 0.823E-02 0.000E+00
Starting wfc are 19 randomized atomic wfcs
total cpu time spent up to now is 67.9 secs
per-process dynamical memory: 523.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 2.8
negative rho (up, down): 0.677E-02 0.000E+00
total cpu time spent up to now is 140.5 secs
total energy = -94.38392821 Ry
Harris-Foulkes estimate = -94.56741014 Ry
estimated scf accuracy < 0.40083605 Ry
iteration # 2 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.67E-03, avg # of iterations = 5.2
negative rho (up, down): 0.902E-02 0.000E+00
total cpu time spent up to now is 202.2 secs
total energy = -94.74401356 Ry
Harris-Foulkes estimate = -94.77838941 Ry
estimated scf accuracy < 0.12852514 Ry
iteration # 3 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 5.36E-04, avg # of iterations = 3.9
negative rho (up, down): 0.212E-01 0.000E+00
total cpu time spent up to now is 264.6 secs
total energy = -94.75920539 Ry
Harris-Foulkes estimate = -94.77523930 Ry
estimated scf accuracy < 0.04203314 Ry
iteration # 4 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.75E-04, avg # of iterations = 4.2
negative rho (up, down): 0.102E-01 0.000E+00
total cpu time spent up to now is 332.4 secs
total energy = -94.76829872 Ry
Harris-Foulkes estimate = -94.77057964 Ry
estimated scf accuracy < 0.00519523 Ry
iteration # 5 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.16E-05, avg # of iterations = 5.5
negative rho (up, down): 0.645E-02 0.000E+00
total cpu time spent up to now is 409.7 secs
total energy = -94.77324474 Ry
Harris-Foulkes estimate = -94.77483577 Ry
estimated scf accuracy < 0.00451348 Ry
iteration # 6 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.88E-05, avg # of iterations = 3.4
negative rho (up, down): 0.642E-02 0.000E+00
total cpu time spent up to now is 466.7 secs
total energy = -94.77319145 Ry
Harris-Foulkes estimate = -94.77383227 Ry
estimated scf accuracy < 0.00124105 Ry
iteration # 7 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 5.17E-06, avg # of iterations = 5.4
negative rho (up, down): 0.558E-02 0.000E+00
total cpu time spent up to now is 531.2 secs
total energy = -94.77407943 Ry
Harris-Foulkes estimate = -94.77445474 Ry
estimated scf accuracy < 0.00079602 Ry
iteration # 8 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.32E-06, avg # of iterations = 3.9
negative rho (up, down): 0.581E-02 0.000E+00
total cpu time spent up to now is 590.6 secs
total energy = -94.77404934 Ry
Harris-Foulkes estimate = -94.77428191 Ry
estimated scf accuracy < 0.00030677 Ry
iteration # 9 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.28E-06, avg # of iterations = 4.9
negative rho (up, down): 0.504E-02 0.000E+00
total cpu time spent up to now is 652.8 secs
total energy = -94.77414627 Ry
Harris-Foulkes estimate = -94.77440207 Ry
estimated scf accuracy < 0.00043844 Ry
iteration # 10 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.28E-06, avg # of iterations = 3.9
negative rho (up, down): 0.498E-02 0.000E+00
total cpu time spent up to now is 709.7 secs
total energy = -94.77421704 Ry
Harris-Foulkes estimate = -94.77425497 Ry
estimated scf accuracy < 0.00004669 Ry
iteration # 11 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 6.2
negative rho (up, down): 0.500E-02 0.000E+00
total cpu time spent up to now is 781.5 secs
total energy = -94.77431449 Ry
Harris-Foulkes estimate = -94.77435403 Ry
estimated scf accuracy < 0.00024624 Ry
iteration # 12 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.9
negative rho (up, down): 0.511E-02 0.000E+00
total cpu time spent up to now is 844.8 secs
total energy = -94.77433864 Ry
Harris-Foulkes estimate = -94.77432999 Ry
estimated scf accuracy < 0.00022157 Ry
iteration # 13 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.2
negative rho (up, down): 0.517E-02 0.000E+00
total cpu time spent up to now is 905.9 secs
total energy = -94.77433660 Ry
Harris-Foulkes estimate = -94.77434200 Ry
estimated scf accuracy < 0.00024003 Ry
iteration # 14 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.2
negative rho (up, down): 0.506E-02 0.000E+00
total cpu time spent up to now is 965.6 secs
total energy = -94.77426642 Ry
Harris-Foulkes estimate = -94.77433915 Ry
estimated scf accuracy < 0.00023181 Ry
iteration # 15 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.5
negative rho (up, down): 0.500E-02 0.000E+00
total cpu time spent up to now is 1025.1 secs
total energy = -94.77427574 Ry
Harris-Foulkes estimate = -94.77427718 Ry
estimated scf accuracy < 0.00006718 Ry
iteration # 16 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.7
negative rho (up, down): 0.488E-02 0.000E+00
total cpu time spent up to now is 1085.9 secs
total energy = -94.77427589 Ry
Harris-Foulkes estimate = -94.77428430 Ry
estimated scf accuracy < 0.00003496 Ry
iteration # 17 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.46E-07, avg # of iterations = 3.8
negative rho (up, down): 0.484E-02 0.000E+00
total cpu time spent up to now is 1144.3 secs
total energy = -94.77428525 Ry
Harris-Foulkes estimate = -94.77428164 Ry
estimated scf accuracy < 0.00001174 Ry
iteration # 18 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 4.89E-08, avg # of iterations = 3.9
negative rho (up, down): 0.477E-02 0.000E+00
total cpu time spent up to now is 1204.7 secs
total energy = -94.77428338 Ry
Harris-Foulkes estimate = -94.77428792 Ry
estimated scf accuracy < 0.00001448 Ry
iteration # 19 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 4.89E-08, avg # of iterations = 3.8
negative rho (up, down): 0.475E-02 0.000E+00
total cpu time spent up to now is 1267.0 secs
total energy = -94.77428599 Ry
Harris-Foulkes estimate = -94.77428575 Ry
estimated scf accuracy < 0.00000544 Ry
iteration # 20 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.27E-08, avg # of iterations = 4.6
negative rho (up, down): 0.476E-02 0.000E+00
total cpu time spent up to now is 1326.4 secs
total energy = -94.77428723 Ry
Harris-Foulkes estimate = -94.77428820 Ry
estimated scf accuracy < 0.00000563 Ry
iteration # 21 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.27E-08, avg # of iterations = 3.2
negative rho (up, down): 0.474E-02 0.000E+00
total cpu time spent up to now is 1378.7 secs
total energy = -94.77428810 Ry
Harris-Foulkes estimate = -94.77428763 Ry
estimated scf accuracy < 0.00000465 Ry
iteration # 22 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 3.0
negative rho (up, down): 0.476E-02 0.000E+00
total cpu time spent up to now is 1430.4 secs
total energy = -94.77428804 Ry
Harris-Foulkes estimate = -94.77428819 Ry
estimated scf accuracy < 0.00000557 Ry
iteration # 23 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 3.0
negative rho (up, down): 0.476E-02 0.000E+00
total cpu time spent up to now is 1484.2 secs
total energy = -94.77428832 Ry
Harris-Foulkes estimate = -94.77428819 Ry
estimated scf accuracy < 0.00000535 Ry
iteration # 24 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 3.0
negative rho (up, down): 0.479E-02 0.000E+00
total cpu time spent up to now is 1540.2 secs
total energy = -94.77429008 Ry
Harris-Foulkes estimate = -94.77428844 Ry
estimated scf accuracy < 0.00000563 Ry
iteration # 25 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 3.9
negative rho (up, down): 0.477E-02 0.000E+00
total cpu time spent up to now is 1605.6 secs
total energy = -94.77428629 Ry
Harris-Foulkes estimate = -94.77429267 Ry
estimated scf accuracy < 0.00001810 Ry
iteration # 26 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 4.2
negative rho (up, down): 0.473E-02 0.000E+00
total cpu time spent up to now is 1671.6 secs
total energy = -94.77428600 Ry
Harris-Foulkes estimate = -94.77428862 Ry
estimated scf accuracy < 0.00000683 Ry
iteration # 27 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 3.7
negative rho (up, down): 0.470E-02 0.000E+00
total cpu time spent up to now is 1738.7 secs
total energy = -94.77428737 Ry
Harris-Foulkes estimate = -94.77428681 Ry
estimated scf accuracy < 0.00000156 Ry
iteration # 28 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 6.50E-09, avg # of iterations = 5.8
negative rho (up, down): 0.468E-02 0.000E+00
total cpu time spent up to now is 1805.0 secs
total energy = -94.77428697 Ry
Harris-Foulkes estimate = -94.77428928 Ry
estimated scf accuracy < 0.00000423 Ry
iteration # 29 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 6.50E-09, avg # of iterations = 4.9
negative rho (up, down): 0.465E-02 0.000E+00
total cpu time spent up to now is 1866.6 secs
total energy = -94.77428824 Ry
Harris-Foulkes estimate = -94.77428822 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 30 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 5.61E-10, avg # of iterations = 6.8
negative rho (up, down): 0.462E-02 0.000E+00
total cpu time spent up to now is 1938.3 secs
total energy = -94.77428905 Ry
Harris-Foulkes estimate = -94.77428906 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 31 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 4.42E-10, avg # of iterations = 4.6
negative rho (up, down): 0.458E-02 0.000E+00
total cpu time spent up to now is 1999.8 secs
total energy = -94.77428920 Ry
Harris-Foulkes estimate = -94.77428914 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 32 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 6.62E-11, avg # of iterations = 7.0
negative rho (up, down): 0.456E-02 0.000E+00
total cpu time spent up to now is 2063.9 secs
total energy = -94.77428952 Ry
Harris-Foulkes estimate = -94.77428949 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 33 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 6.62E-11, avg # of iterations = 5.2
negative rho (up, down): 0.458E-02 0.000E+00
total cpu time spent up to now is 2124.2 secs
total energy = -94.77429355 Ry
Harris-Foulkes estimate = -94.77429355 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 34 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 6.62E-11, avg # of iterations = 5.0
negative rho (up, down): 0.120E+00 0.000E+00
total cpu time spent up to now is 2182.9 secs
total energy = -94.78924778 Ry
Harris-Foulkes estimate = -94.78105199 Ry
estimated scf accuracy < 1.88270669 Ry
iteration # 35 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 6.62E-11, avg # of iterations = 10.5
negative rho (up, down): 0.195E+00 0.000E+00
total cpu time spent up to now is 2260.9 secs
total energy = -94.80044245 Ry
Harris-Foulkes estimate = -94.79281861 Ry
estimated scf accuracy < 1.90491285 Ry
iteration # 36 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 6.62E-11, avg # of iterations = 11.5
Ctrl-C caught... cleaning up processes
[press Ctrl-C again to force abort]
-------------- next part --------------
Program PWSCF v.4.3.2 starts on 11May2012 at 9:57:47
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/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 8 processors
R & G space division: proc/pool = 8
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 stdin
Warning: card &IONS ignored
Warning: card ! ignored
Warning: card ION_DYNAMICS = 'BFGS' ignored
Warning: card ! ignored
Warning: card / ignored
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 7458 2985 746 1371114 346843 43370
Max 7459 2986 747 1371116 346857 43373
Sum 59665 23881 5973 10968915 2774807 346971
bravais-lattice index = 1
lattice parameter (alat) = 50.0000 a.u.
unit-cell volume = 125000.0000 (a.u.)^3
number of atoms/cell = 7
number of atomic types = 3
number of electrons = 24.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 5.0E-09
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 50.000000 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 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/C.pbe-rrkjus.UPF
MD5 check sum: 95fa12f085d2e18f476bcc6e9c8e426e
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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
PseudoPot. # 2 for H read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/H.pbe-rrkjus.UPF
MD5 check sum: bfac04b7ccebeaf0326b5278624b3e08
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/O.pbe-rrkjus.UPF
MD5 check sum: a2d6ea7c9cd2620aae7e5676ca7d6432
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1095 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
C 4.00 12.00000 C( 1.00)
H 1.00 1.00000 H( 1.00)
O 6.00 16.00000 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.0491901 0.0121800 -0.0005115 )
2 H tau( 2) = ( -0.0375005 -0.0276192 -0.0006602 )
3 H tau( 3) = ( -0.0360302 0.0310802 -0.0350659 )
4 H tau( 4) = ( -0.0908560 0.0135141 -0.0001568 )
5 C tau( 5) = ( -0.0301965 0.0375993 0.0465460 )
6 O tau( 6) = ( -0.0236008 0.0882117 0.0448359 )
7 O tau( 7) = ( -0.0213788 0.0154362 0.0863162 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 10968915 G-vectors FFT dimensions: ( 288, 288, 288)
Smooth grid: 2774807 G-vectors FFT dimensions: ( 180, 180, 180)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 7.94 Mb ( 43372, 12)
NL pseudopotentials 25.15 Mb ( 43372, 38)
Each V/rho on FFT grid 45.56 Mb (2985984)
Each G-vector array 10.46 Mb (1371116)
G-vector shells 0.12 Mb ( 15817)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.00 Mb ( 12, 12)
Each <psi_i|beta_j> matrix 0.01 Mb ( 38, 12)
Arrays for rho mixing 364.50 Mb (2985984, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.007891
starting charge 22.99989, renormalised to 24.00000
negative rho (up, down): 0.823E-02 0.000E+00
Starting wfc are 19 atomic wfcs
total cpu time spent up to now is 52.7 secs
per-process dynamical memory: 518.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 2.7
negative rho (up, down): 0.716E-02 0.000E+00
total cpu time spent up to now is 105.9 secs
total energy = -94.38652511 Ry
Harris-Foulkes estimate = -94.57724961 Ry
estimated scf accuracy < 0.41473307 Ry
iteration # 2 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.73E-03, avg # of iterations = 5.5
negative rho (up, down): 0.903E-02 0.000E+00
total cpu time spent up to now is 171.2 secs
total energy = -94.75142075 Ry
Harris-Foulkes estimate = -94.78522211 Ry
estimated scf accuracy < 0.12528757 Ry
iteration # 3 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 5.22E-04, avg # of iterations = 3.8
negative rho (up, down): 0.140E-01 0.000E+00
total cpu time spent up to now is 229.0 secs
total energy = -94.75526932 Ry
Harris-Foulkes estimate = -94.77734925 Ry
estimated scf accuracy < 0.04970807 Ry
iteration # 4 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.07E-04, avg # of iterations = 4.2
negative rho (up, down): 0.921E-02 0.000E+00
total cpu time spent up to now is 286.4 secs
total energy = -94.76767595 Ry
Harris-Foulkes estimate = -94.77007661 Ry
estimated scf accuracy < 0.00780308 Ry
iteration # 5 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.25E-05, avg # of iterations = 4.8
negative rho (up, down): 0.923E-02 0.000E+00
total cpu time spent up to now is 346.9 secs
total energy = -94.77678678 Ry
Harris-Foulkes estimate = -94.77822996 Ry
estimated scf accuracy < 0.01560215 Ry
iteration # 6 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.25E-05, avg # of iterations = 3.4
negative rho (up, down): 0.110E-01 0.000E+00
total cpu time spent up to now is 401.9 secs
total energy = -94.76808773 Ry
Harris-Foulkes estimate = -94.77764011 Ry
estimated scf accuracy < 0.01431855 Ry
iteration # 7 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.25E-05, avg # of iterations = 4.7
negative rho (up, down): 0.891E-02 0.000E+00
total cpu time spent up to now is 468.1 secs
total energy = -94.77529387 Ry
Harris-Foulkes estimate = -94.77474739 Ry
estimated scf accuracy < 0.00495355 Ry
iteration # 8 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.06E-05, avg # of iterations = 4.7
negative rho (up, down): 0.733E-02 0.000E+00
total cpu time spent up to now is 528.6 secs
total energy = -94.77418271 Ry
Harris-Foulkes estimate = -94.77828970 Ry
estimated scf accuracy < 0.01371347 Ry
iteration # 9 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.06E-05, avg # of iterations = 3.5
negative rho (up, down): 0.606E-02 0.000E+00
total cpu time spent up to now is 584.5 secs
total energy = -94.77039062 Ry
Harris-Foulkes estimate = -94.77482096 Ry
estimated scf accuracy < 0.00699098 Ry
iteration # 10 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.06E-05, avg # of iterations = 4.6
negative rho (up, down): 0.531E-02 0.000E+00
total cpu time spent up to now is 646.9 secs
total energy = -94.77349233 Ry
Harris-Foulkes estimate = -94.77454087 Ry
estimated scf accuracy < 0.00310971 Ry
iteration # 11 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.30E-05, avg # of iterations = 3.9
negative rho (up, down): 0.549E-02 0.000E+00
total cpu time spent up to now is 714.1 secs
total energy = -94.77380787 Ry
Harris-Foulkes estimate = -94.77451064 Ry
estimated scf accuracy < 0.00152325 Ry
iteration # 12 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 6.35E-06, avg # of iterations = 3.4
negative rho (up, down): 0.564E-02 0.000E+00
total cpu time spent up to now is 772.6 secs
total energy = -94.77380791 Ry
Harris-Foulkes estimate = -94.77399329 Ry
estimated scf accuracy < 0.00024711 Ry
iteration # 13 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.03E-06, avg # of iterations = 6.5
negative rho (up, down): 0.526E-02 0.000E+00
total cpu time spent up to now is 841.4 secs
total energy = -94.77443086 Ry
Harris-Foulkes estimate = -94.77474493 Ry
estimated scf accuracy < 0.00152912 Ry
iteration # 14 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.03E-06, avg # of iterations = 3.6
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 897.8 secs
total energy = -94.77411031 Ry
Harris-Foulkes estimate = -94.77448194 Ry
estimated scf accuracy < 0.00098293 Ry
iteration # 15 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.03E-06, avg # of iterations = 3.8
negative rho (up, down): 0.489E-02 0.000E+00
total cpu time spent up to now is 954.7 secs
total energy = -94.77417510 Ry
Harris-Foulkes estimate = -94.77422075 Ry
estimated scf accuracy < 0.00008345 Ry
iteration # 16 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 5.8
negative rho (up, down): 0.486E-02 0.000E+00
total cpu time spent up to now is 1024.0 secs
total energy = -94.77433726 Ry
Harris-Foulkes estimate = -94.77431230 Ry
estimated scf accuracy < 0.00011924 Ry
iteration # 17 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.8
negative rho (up, down): 0.494E-02 0.000E+00
total cpu time spent up to now is 1088.3 secs
total energy = -94.77433501 Ry
Harris-Foulkes estimate = -94.77436167 Ry
estimated scf accuracy < 0.00027014 Ry
iteration # 18 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.2
negative rho (up, down): 0.504E-02 0.000E+00
total cpu time spent up to now is 1146.1 secs
total energy = -94.77434778 Ry
Harris-Foulkes estimate = -94.77433923 Ry
estimated scf accuracy < 0.00023548 Ry
iteration # 19 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.0
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 1201.9 secs
total energy = -94.77436666 Ry
Harris-Foulkes estimate = -94.77434909 Ry
estimated scf accuracy < 0.00025704 Ry
iteration # 20 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.0
negative rho (up, down): 0.514E-02 0.000E+00
total cpu time spent up to now is 1259.6 secs
total energy = -94.77432488 Ry
Harris-Foulkes estimate = -94.77436791 Ry
estimated scf accuracy < 0.00029375 Ry
iteration # 21 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.0
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 1317.1 secs
total energy = -94.77428058 Ry
Harris-Foulkes estimate = -94.77432583 Ry
estimated scf accuracy < 0.00023457 Ry
iteration # 22 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.4
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 1378.5 secs
total energy = -94.77428850 Ry
Harris-Foulkes estimate = -94.77429109 Ry
estimated scf accuracy < 0.00009495 Ry
iteration # 23 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.2
negative rho (up, down): 0.496E-02 0.000E+00
total cpu time spent up to now is 1432.7 secs
total energy = -94.77428730 Ry
Harris-Foulkes estimate = -94.77429291 Ry
estimated scf accuracy < 0.00008101 Ry
iteration # 24 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.38E-07, avg # of iterations = 3.1
negative rho (up, down): 0.491E-02 0.000E+00
total cpu time spent up to now is 1487.3 secs
total energy = -94.77426370 Ry
Harris-Foulkes estimate = -94.77429029 Ry
estimated scf accuracy < 0.00005953 Ry
iteration # 25 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.48E-07, avg # of iterations = 3.4
negative rho (up, down): 0.482E-02 0.000E+00
total cpu time spent up to now is 1545.1 secs
total energy = -94.77427341 Ry
Harris-Foulkes estimate = -94.77427601 Ry
estimated scf accuracy < 0.00000466 Ry
iteration # 26 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 7.5
negative rho (up, down): 0.476E-02 0.000E+00
total cpu time spent up to now is 1626.9 secs
total energy = -94.77428460 Ry
Harris-Foulkes estimate = -94.77430248 Ry
estimated scf accuracy < 0.00005204 Ry
iteration # 27 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 5.4
negative rho (up, down): 0.473E-02 0.000E+00
total cpu time spent up to now is 1695.9 secs
total energy = -94.77428291 Ry
Harris-Foulkes estimate = -94.77428866 Ry
estimated scf accuracy < 0.00001439 Ry
iteration # 28 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 4.6
negative rho (up, down): 0.471E-02 0.000E+00
total cpu time spent up to now is 1759.5 secs
total energy = -94.77428566 Ry
Harris-Foulkes estimate = -94.77428630 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 29 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 7.82E-09, avg # of iterations = 4.4
negative rho (up, down): 0.469E-02 0.000E+00
total cpu time spent up to now is 1818.8 secs
total energy = -94.77428706 Ry
Harris-Foulkes estimate = -94.77428716 Ry
estimated scf accuracy < 0.00000057 Ry
iteration # 30 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.38E-09, avg # of iterations = 4.7
negative rho (up, down): 0.466E-02 0.000E+00
total cpu time spent up to now is 1880.0 secs
total energy = -94.77428804 Ry
Harris-Foulkes estimate = -94.77428803 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 31 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 6.1
negative rho (up, down): 0.463E-02 0.000E+00
total cpu time spent up to now is 1951.8 secs
total energy = -94.77428914 Ry
Harris-Foulkes estimate = -94.77428899 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 32 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 4.5
negative rho (up, down): 0.466E-02 0.000E+00
total cpu time spent up to now is 2027.0 secs
total energy = -94.77428922 Ry
Harris-Foulkes estimate = -94.77428925 Ry
estimated scf accuracy < 0.00000112 Ry
iteration # 33 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 4.2
negative rho (up, down): 0.472E-02 0.000E+00
total cpu time spent up to now is 2085.6 secs
total energy = -94.77428976 Ry
Harris-Foulkes estimate = -94.77428968 Ry
estimated scf accuracy < 0.00000120 Ry
iteration # 34 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 4.2
negative rho (up, down): 0.474E-02 0.000E+00
total cpu time spent up to now is 2147.4 secs
total energy = -94.77428995 Ry
Harris-Foulkes estimate = -94.77428990 Ry
estimated scf accuracy < 0.00000215 Ry
iteration # 35 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 5.0
negative rho (up, down): 0.124E+00 0.000E+00
total cpu time spent up to now is 2211.0 secs
total energy = -94.79327597 Ry
Harris-Foulkes estimate = -94.78376064 Ry
estimated scf accuracy < 2.01062587 Ry
iteration # 36 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 6.8
negative rho (up, down): 0.201E+00 0.000E+00
total cpu time spent up to now is 2283.0 secs
total energy = -94.80222451 Ry
Harris-Foulkes estimate = -94.79401528 Ry
estimated scf accuracy < 2.01127581 Ry
iteration # 37 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 8.6
negative rho (up, down): 0.249E+00 0.000E+00
Ctrl-C caught... cleaning up processes
[press Ctrl-C again to force abort]
-------------- next part --------------
Program PWSCF v.4.3.2 starts on 11May2012 at 10:37:31
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/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 8 processors
R & G space division: proc/pool = 8
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 stdin
Warning: card &IONS ignored
Warning: card ! ignored
Warning: card ION_DYNAMICS = 'BFGS' ignored
Warning: card ! ignored
Warning: card / ignored
gamma-point specific algorithms are used
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 7458 2984 745 1371113 346812 43366
Max 7459 2986 748 1371118 346883 43374
Sum 59665 23881 5973 10968915 2774807 346971
Tot 29833 11941 2987
bravais-lattice index = 1
lattice parameter (alat) = 50.0000 a.u.
unit-cell volume = 125000.0000 (a.u.)^3
number of atoms/cell = 7
number of atomic types = 3
number of electrons = 24.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 5.0E-09
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 50.000000 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 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/C.pbe-rrkjus.UPF
MD5 check sum: 95fa12f085d2e18f476bcc6e9c8e426e
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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
PseudoPot. # 2 for H read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/H.pbe-rrkjus.UPF
MD5 check sum: bfac04b7ccebeaf0326b5278624b3e08
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
/home/andreuss/PWSCF/pslibrary.0.1/pbe/PSEUDOPOTENTIALS/O.pbe-rrkjus.UPF
MD5 check sum: a2d6ea7c9cd2620aae7e5676ca7d6432
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1095 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
C 4.00 12.00000 C( 1.00)
H 1.00 1.00000 H( 1.00)
O 6.00 16.00000 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.0491901 0.0121800 -0.0005115 )
2 H tau( 2) = ( -0.0375005 -0.0276192 -0.0006602 )
3 H tau( 3) = ( -0.0360302 0.0310802 -0.0350659 )
4 H tau( 4) = ( -0.0908560 0.0135141 -0.0001568 )
5 C tau( 5) = ( -0.0301965 0.0375993 0.0465460 )
6 O tau( 6) = ( -0.0236008 0.0882117 0.0448359 )
7 O tau( 7) = ( -0.0213788 0.0154362 0.0863162 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 5484458 G-vectors FFT dimensions: ( 288, 288, 288)
Smooth grid: 1387404 G-vectors FFT dimensions: ( 180, 180, 180)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 3.97 Mb ( 21687, 12)
NL pseudopotentials 12.57 Mb ( 21687, 38)
Each V/rho on FFT grid 45.56 Mb (2985984)
Each G-vector array 5.23 Mb ( 685557)
G-vector shells 0.12 Mb ( 15734)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.00 Mb ( 12, 12)
Each <psi_i|beta_j> matrix 0.00 Mb ( 38, 12)
Arrays for rho mixing 364.50 Mb (2985984, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.007891
starting charge 22.99989, renormalised to 24.00000
negative rho (up, down): 0.823E-02 0.000E+00
Starting wfc are 19 atomic wfcs
total cpu time spent up to now is 31.3 secs
per-process dynamical memory: 385.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 2.7
negative rho (up, down): 0.716E-02 0.000E+00
total cpu time spent up to now is 70.2 secs
total energy = -94.38652511 Ry
Harris-Foulkes estimate = -94.57724961 Ry
estimated scf accuracy < 0.41473307 Ry
iteration # 2 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.73E-03, avg # of iterations = 5.5
negative rho (up, down): 0.903E-02 0.000E+00
total cpu time spent up to now is 117.4 secs
total energy = -94.75142075 Ry
Harris-Foulkes estimate = -94.78522211 Ry
estimated scf accuracy < 0.12528757 Ry
iteration # 3 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 5.22E-04, avg # of iterations = 3.8
negative rho (up, down): 0.140E-01 0.000E+00
total cpu time spent up to now is 156.1 secs
total energy = -94.75526932 Ry
Harris-Foulkes estimate = -94.77734925 Ry
estimated scf accuracy < 0.04970807 Ry
iteration # 4 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.07E-04, avg # of iterations = 4.2
negative rho (up, down): 0.921E-02 0.000E+00
total cpu time spent up to now is 197.6 secs
total energy = -94.76767595 Ry
Harris-Foulkes estimate = -94.77007661 Ry
estimated scf accuracy < 0.00780308 Ry
iteration # 5 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.25E-05, avg # of iterations = 4.8
negative rho (up, down): 0.923E-02 0.000E+00
total cpu time spent up to now is 244.2 secs
total energy = -94.77678677 Ry
Harris-Foulkes estimate = -94.77822995 Ry
estimated scf accuracy < 0.01560215 Ry
iteration # 6 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.25E-05, avg # of iterations = 3.4
negative rho (up, down): 0.110E-01 0.000E+00
total cpu time spent up to now is 283.8 secs
total energy = -94.76808773 Ry
Harris-Foulkes estimate = -94.77764011 Ry
estimated scf accuracy < 0.01431855 Ry
iteration # 7 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.25E-05, avg # of iterations = 4.7
negative rho (up, down): 0.891E-02 0.000E+00
total cpu time spent up to now is 327.4 secs
total energy = -94.77529387 Ry
Harris-Foulkes estimate = -94.77474739 Ry
estimated scf accuracy < 0.00495355 Ry
iteration # 8 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.06E-05, avg # of iterations = 4.7
negative rho (up, down): 0.733E-02 0.000E+00
total cpu time spent up to now is 371.1 secs
total energy = -94.77418271 Ry
Harris-Foulkes estimate = -94.77828970 Ry
estimated scf accuracy < 0.01371347 Ry
iteration # 9 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.06E-05, avg # of iterations = 3.5
negative rho (up, down): 0.606E-02 0.000E+00
total cpu time spent up to now is 410.4 secs
total energy = -94.77039062 Ry
Harris-Foulkes estimate = -94.77482096 Ry
estimated scf accuracy < 0.00699098 Ry
iteration # 10 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.06E-05, avg # of iterations = 4.6
negative rho (up, down): 0.531E-02 0.000E+00
total cpu time spent up to now is 456.5 secs
total energy = -94.77349233 Ry
Harris-Foulkes estimate = -94.77454086 Ry
estimated scf accuracy < 0.00310971 Ry
iteration # 11 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.30E-05, avg # of iterations = 3.9
negative rho (up, down): 0.549E-02 0.000E+00
total cpu time spent up to now is 498.8 secs
total energy = -94.77380787 Ry
Harris-Foulkes estimate = -94.77451064 Ry
estimated scf accuracy < 0.00152325 Ry
iteration # 12 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 6.35E-06, avg # of iterations = 3.4
negative rho (up, down): 0.564E-02 0.000E+00
total cpu time spent up to now is 542.2 secs
total energy = -94.77380791 Ry
Harris-Foulkes estimate = -94.77399329 Ry
estimated scf accuracy < 0.00024711 Ry
iteration # 13 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.03E-06, avg # of iterations = 6.5
negative rho (up, down): 0.526E-02 0.000E+00
total cpu time spent up to now is 591.3 secs
total energy = -94.77443085 Ry
Harris-Foulkes estimate = -94.77474493 Ry
estimated scf accuracy < 0.00152912 Ry
iteration # 14 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.03E-06, avg # of iterations = 3.6
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 630.9 secs
total energy = -94.77411031 Ry
Harris-Foulkes estimate = -94.77448193 Ry
estimated scf accuracy < 0.00098293 Ry
iteration # 15 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.03E-06, avg # of iterations = 3.8
negative rho (up, down): 0.489E-02 0.000E+00
total cpu time spent up to now is 670.5 secs
total energy = -94.77417510 Ry
Harris-Foulkes estimate = -94.77422075 Ry
estimated scf accuracy < 0.00008345 Ry
iteration # 16 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 5.8
negative rho (up, down): 0.486E-02 0.000E+00
total cpu time spent up to now is 717.0 secs
total energy = -94.77433726 Ry
Harris-Foulkes estimate = -94.77431230 Ry
estimated scf accuracy < 0.00011924 Ry
iteration # 17 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.8
negative rho (up, down): 0.494E-02 0.000E+00
total cpu time spent up to now is 758.0 secs
total energy = -94.77433501 Ry
Harris-Foulkes estimate = -94.77436167 Ry
estimated scf accuracy < 0.00027014 Ry
iteration # 18 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.2
negative rho (up, down): 0.504E-02 0.000E+00
total cpu time spent up to now is 795.6 secs
total energy = -94.77434778 Ry
Harris-Foulkes estimate = -94.77433923 Ry
estimated scf accuracy < 0.00023548 Ry
iteration # 19 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.0
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 834.4 secs
total energy = -94.77436666 Ry
Harris-Foulkes estimate = -94.77434909 Ry
estimated scf accuracy < 0.00025704 Ry
iteration # 20 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.0
negative rho (up, down): 0.514E-02 0.000E+00
total cpu time spent up to now is 871.9 secs
total energy = -94.77432488 Ry
Harris-Foulkes estimate = -94.77436791 Ry
estimated scf accuracy < 0.00029375 Ry
iteration # 21 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.0
negative rho (up, down): 0.512E-02 0.000E+00
total cpu time spent up to now is 909.8 secs
total energy = -94.77428057 Ry
Harris-Foulkes estimate = -94.77432583 Ry
estimated scf accuracy < 0.00023457 Ry
iteration # 22 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.4
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 948.2 secs
total energy = -94.77428850 Ry
Harris-Foulkes estimate = -94.77429109 Ry
estimated scf accuracy < 0.00009495 Ry
iteration # 23 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.48E-07, avg # of iterations = 3.2
negative rho (up, down): 0.496E-02 0.000E+00
total cpu time spent up to now is 986.6 secs
total energy = -94.77428730 Ry
Harris-Foulkes estimate = -94.77429291 Ry
estimated scf accuracy < 0.00008101 Ry
iteration # 24 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 3.38E-07, avg # of iterations = 3.1
negative rho (up, down): 0.491E-02 0.000E+00
total cpu time spent up to now is 1024.9 secs
total energy = -94.77426370 Ry
Harris-Foulkes estimate = -94.77429029 Ry
estimated scf accuracy < 0.00005953 Ry
iteration # 25 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.48E-07, avg # of iterations = 3.4
negative rho (up, down): 0.482E-02 0.000E+00
total cpu time spent up to now is 1065.1 secs
total energy = -94.77427341 Ry
Harris-Foulkes estimate = -94.77427601 Ry
estimated scf accuracy < 0.00000466 Ry
iteration # 26 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 7.5
negative rho (up, down): 0.476E-02 0.000E+00
total cpu time spent up to now is 1121.4 secs
total energy = -94.77428460 Ry
Harris-Foulkes estimate = -94.77430248 Ry
estimated scf accuracy < 0.00005204 Ry
iteration # 27 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 5.4
negative rho (up, down): 0.473E-02 0.000E+00
total cpu time spent up to now is 1171.2 secs
total energy = -94.77428291 Ry
Harris-Foulkes estimate = -94.77428866 Ry
estimated scf accuracy < 0.00001439 Ry
iteration # 28 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 1.94E-08, avg # of iterations = 4.6
negative rho (up, down): 0.471E-02 0.000E+00
total cpu time spent up to now is 1215.5 secs
total energy = -94.77428566 Ry
Harris-Foulkes estimate = -94.77428630 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 29 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 7.82E-09, avg # of iterations = 4.4
negative rho (up, down): 0.469E-02 0.000E+00
total cpu time spent up to now is 1258.0 secs
total energy = -94.77428706 Ry
Harris-Foulkes estimate = -94.77428716 Ry
estimated scf accuracy < 0.00000057 Ry
iteration # 30 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 2.38E-09, avg # of iterations = 4.7
negative rho (up, down): 0.466E-02 0.000E+00
total cpu time spent up to now is 1303.8 secs
total energy = -94.77428804 Ry
Harris-Foulkes estimate = -94.77428803 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 31 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 6.1
negative rho (up, down): 0.463E-02 0.000E+00
total cpu time spent up to now is 1352.1 secs
total energy = -94.77428914 Ry
Harris-Foulkes estimate = -94.77428899 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 32 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 4.5
negative rho (up, down): 0.466E-02 0.000E+00
total cpu time spent up to now is 1395.8 secs
total energy = -94.77428922 Ry
Harris-Foulkes estimate = -94.77428925 Ry
estimated scf accuracy < 0.00000112 Ry
iteration # 33 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 4.2
negative rho (up, down): 0.472E-02 0.000E+00
total cpu time spent up to now is 1438.3 secs
total energy = -94.77428976 Ry
Harris-Foulkes estimate = -94.77428968 Ry
estimated scf accuracy < 0.00000120 Ry
iteration # 34 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 4.2
negative rho (up, down): 0.474E-02 0.000E+00
total cpu time spent up to now is 1479.2 secs
total energy = -94.77428995 Ry
Harris-Foulkes estimate = -94.77428990 Ry
estimated scf accuracy < 0.00000215 Ry
iteration # 35 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 5.0
negative rho (up, down): 0.124E+00 0.000E+00
total cpu time spent up to now is 1521.9 secs
total energy = -94.79325609 Ry
Harris-Foulkes estimate = -94.78374690 Ry
estimated scf accuracy < 2.00916962 Ry
iteration # 36 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 6.8
negative rho (up, down): 0.201E+00 0.000E+00
total cpu time spent up to now is 1571.0 secs
total energy = -94.80211237 Ry
Harris-Foulkes estimate = -94.79392987 Ry
estimated scf accuracy < 2.01028294 Ry
iteration # 37 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 8.8
negative rho (up, down): 0.249E+00 0.000E+00
total cpu time spent up to now is 1628.3 secs
total energy = -94.80733218 Ry
Harris-Foulkes estimate = -94.80237686 Ry
estimated scf accuracy < 2.01191513 Ry
iteration # 38 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 8.4
negative rho (up, down): 0.277E+00 0.000E+00
total cpu time spent up to now is 1683.6 secs
total energy = -94.80992174 Ry
Harris-Foulkes estimate = -94.80743328 Ry
estimated scf accuracy < 2.01393201 Ry
iteration # 39 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 7.4
negative rho (up, down): 0.294E+00 0.000E+00
total cpu time spent up to now is 1737.2 secs
total energy = -94.81144305 Ry
Harris-Foulkes estimate = -94.80998063 Ry
estimated scf accuracy < 2.01433417 Ry
iteration # 40 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 7.0
negative rho (up, down): 0.305E+00 0.000E+00
total cpu time spent up to now is 1786.9 secs
total energy = -94.81266684 Ry
Harris-Foulkes estimate = -94.81147576 Ry
estimated scf accuracy < 2.01530588 Ry
iteration # 41 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 7.7
negative rho (up, down): 0.311E+00 0.000E+00
total cpu time spent up to now is 1839.2 secs
total energy = -94.81327276 Ry
Harris-Foulkes estimate = -94.81267237 Ry
estimated scf accuracy < 2.01720587 Ry
iteration # 42 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 6.0
negative rho (up, down): 0.315E+00 0.000E+00
total cpu time spent up to now is 1885.3 secs
total energy = -94.81366337 Ry
Harris-Foulkes estimate = -94.81327442 Ry
estimated scf accuracy < 2.01739628 Ry
iteration # 43 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 5.3
negative rho (up, down): 0.138E+01 0.000E+00
total cpu time spent up to now is 1929.4 secs
total energy = -94.39402993 Ry
Harris-Foulkes estimate = -94.81366434 Ry
estimated scf accuracy < 2.01737753 Ry
iteration # 44 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 47.8
negative rho (up, down): 0.559E+00 0.000E+00
total cpu time spent up to now is 2108.9 secs
total energy = -94.62581693 Ry
Harris-Foulkes estimate = -95.59124067 Ry
estimated scf accuracy < 2.18252293 Ry
iteration # 45 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 35.5
negative rho (up, down): 0.279E+00 0.000E+00
total cpu time spent up to now is 2245.3 secs
total energy = -94.81407621 Ry
Harris-Foulkes estimate = -94.89765923 Ry
estimated scf accuracy < 0.30617028 Ry
iteration # 46 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 26.8
negative rho (up, down): 0.141E+00 0.000E+00
total cpu time spent up to now is 2358.4 secs
total energy = -94.80390113 Ry
Harris-Foulkes estimate = -94.82579206 Ry
estimated scf accuracy < 0.10881966 Ry
iteration # 47 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 19.1
negative rho (up, down): 0.776E-01 0.000E+00
total cpu time spent up to now is 2447.2 secs
total energy = -94.78955546 Ry
Harris-Foulkes estimate = -94.80568016 Ry
estimated scf accuracy < 0.07209067 Ry
iteration # 48 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 3 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 17.0
negative rho (up, down): 0.389E-01 0.000E+00
total cpu time spent up to now is 2532.3 secs
total energy = -94.78454387 Ry
Harris-Foulkes estimate = -94.79101949 Ry
estimated scf accuracy < 0.03786741 Ry
iteration # 49 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 13.9
negative rho (up, down): 0.127E-01 0.000E+00
total cpu time spent up to now is 2604.8 secs
total energy = -94.77906683 Ry
Harris-Foulkes estimate = -94.78473957 Ry
estimated scf accuracy < 0.02465183 Ry
iteration # 50 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 3 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 15.6
negative rho (up, down): 0.926E-02 0.000E+00
total cpu time spent up to now is 2686.4 secs
total energy = -94.77822894 Ry
Harris-Foulkes estimate = -94.77948559 Ry
estimated scf accuracy < 0.01284637 Ry
iteration # 51 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 11.8
negative rho (up, down): 0.696E-02 0.000E+00
total cpu time spent up to now is 2751.2 secs
total energy = -94.77387065 Ry
Harris-Foulkes estimate = -94.77826129 Ry
estimated scf accuracy < 0.00971328 Ry
iteration # 52 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 18.3
negative rho (up, down): 0.127E-01 0.000E+00
total cpu time spent up to now is 2837.0 secs
total energy = -94.77417224 Ry
Harris-Foulkes estimate = -94.77464933 Ry
estimated scf accuracy < 0.00076167 Ry
iteration # 53 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 13.0
negative rho (up, down): 0.591E-02 0.000E+00
total cpu time spent up to now is 2906.3 secs
total energy = -94.77428456 Ry
Harris-Foulkes estimate = -94.77429108 Ry
estimated scf accuracy < 0.00001139 Ry
iteration # 54 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 8.1
negative rho (up, down): 0.516E-02 0.000E+00
total cpu time spent up to now is 2963.2 secs
total energy = -94.77428758 Ry
Harris-Foulkes estimate = -94.77428903 Ry
estimated scf accuracy < 0.00000257 Ry
iteration # 55 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 5.1
negative rho (up, down): 0.485E-02 0.000E+00
total cpu time spent up to now is 3008.0 secs
total energy = -94.77428776 Ry
Harris-Foulkes estimate = -94.77428792 Ry
estimated scf accuracy < 0.00000074 Ry
iteration # 56 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 6.1
negative rho (up, down): 0.469E-02 0.000E+00
total cpu time spent up to now is 3055.5 secs
total energy = -94.77428878 Ry
Harris-Foulkes estimate = -94.77428875 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 57 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 9.21E-10, avg # of iterations = 3.4
negative rho (up, down): 0.461E-02 0.000E+00
total cpu time spent up to now is 3094.1 secs
total energy = -94.77428883 Ry
Harris-Foulkes estimate = -94.77428882 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 58 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 5.39E-10, avg # of iterations = 4.3
negative rho (up, down): 0.459E-02 0.000E+00
total cpu time spent up to now is 3135.7 secs
total energy = -94.77428896 Ry
Harris-Foulkes estimate = -94.77428896 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 59 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.35E-10, avg # of iterations = 6.0
negative rho (up, down): 0.456E-02 0.000E+00
total cpu time spent up to now is 3183.9 secs
total energy = -94.77428971 Ry
Harris-Foulkes estimate = -94.77428969 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 60 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 5.3
negative rho (up, down): 0.123E+00 0.000E+00
total cpu time spent up to now is 3238.0 secs
total energy = -94.79347752 Ry
Harris-Foulkes estimate = -94.78423999 Ry
estimated scf accuracy < 2.01918223 Ry
iteration # 61 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 10.0
negative rho (up, down): 0.201E+00 0.000E+00
total cpu time spent up to now is 3304.1 secs
total energy = -94.80241788 Ry
Harris-Foulkes estimate = -94.79414814 Ry
estimated scf accuracy < 2.01886393 Ry
iteration # 62 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 11.4
negative rho (up, down): 0.249E+00 0.000E+00
total cpu time spent up to now is 3372.4 secs
total energy = -94.80726549 Ry
Harris-Foulkes estimate = -94.80258285 Ry
estimated scf accuracy < 2.01883938 Ry
iteration # 63 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 11.2
negative rho (up, down): 0.277E+00 0.000E+00
total cpu time spent up to now is 3440.5 secs
total energy = -94.80993125 Ry
Harris-Foulkes estimate = -94.80735479 Ry
estimated scf accuracy < 2.01860151 Ry
iteration # 64 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 8.8
negative rho (up, down): 0.295E+00 0.000E+00
total cpu time spent up to now is 3501.8 secs
total energy = -94.81149268 Ry
Harris-Foulkes estimate = -94.80995755 Ry
estimated scf accuracy < 2.01833794 Ry
iteration # 65 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 8.3
negative rho (up, down): 0.305E+00 0.000E+00
total cpu time spent up to now is 3561.9 secs
total energy = -94.81237474 Ry
Harris-Foulkes estimate = -94.81150870 Ry
estimated scf accuracy < 2.01786496 Ry
iteration # 66 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 7.7
negative rho (up, down): 0.311E+00 0.000E+00
total cpu time spent up to now is 3613.7 secs
total energy = -94.81285282 Ry
Harris-Foulkes estimate = -94.81237724 Ry
estimated scf accuracy < 2.01775427 Ry
iteration # 67 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 7.8
negative rho (up, down): 0.315E+00 0.000E+00
total cpu time spent up to now is 3665.7 secs
total energy = -94.81320012 Ry
Harris-Foulkes estimate = -94.81285414 Ry
estimated scf accuracy < 2.01749983 Ry
iteration # 68 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 6.5
negative rho (up, down): 0.173E+01 0.000E+00
total cpu time spent up to now is 3714.3 secs
total energy = -93.92282850 Ry
Harris-Foulkes estimate = -94.81320095 Ry
estimated scf accuracy < 2.01744600 Ry
iteration # 69 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 4 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 54.7
negative rho (up, down): 0.107E+01 0.000E+00
total cpu time spent up to now is 3924.4 secs
total energy = -94.81512050 Ry
Harris-Foulkes estimate = -95.28102735 Ry
estimated scf accuracy < 1.30008676 Ry
iteration # 70 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 37.2
negative rho (up, down): 0.697E+00 0.000E+00
total cpu time spent up to now is 4072.0 secs
total energy = -94.83389615 Ry
Harris-Foulkes estimate = -94.90422970 Ry
estimated scf accuracy < 0.26620013 Ry
iteration # 71 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 8.05E-11, avg # of iterations = 30.0
negative rho (up, down): 0.451E+00 0.000E+00
total cpu time spent up to now is 4202.0 secs
total energy = -94.79716418 Ry
Harris-Foulkes estimate = -94.83846200 Ry
estimated scf accuracy < 0.13244455 Ry
iteration # 72 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 8.05E-11, avg # of iterations = 28.1
negative rho (up, down): 0.273E+00 0.000E+00
total cpu time spent up to now is 4318.4 secs
total energy = -94.78026753 Ry
Harris-Foulkes estimate = -94.80011245 Ry
estimated scf accuracy < 0.05352028 Ry
iteration # 73 ecut= 30.00 Ry beta=0.40
CG style diagonalization
ethr = 8.05E-11, avg # of iterations = 27.3
negative rho (up, down): 0.200E+00 0.000E+00
total cpu time spent up to now is 4436.8 secs
total energy = -94.77688783 Ry
Harris-Foulkes estimate = -94.78151377 Ry
estimated scf accuracy < 0.01752284 Ry
iteration # 74 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 5 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 18.6
negative rho (up, down): 0.173E+00 0.000E+00
total cpu time spent up to now is 4530.8 secs
total energy = -94.77415542 Ry
Harris-Foulkes estimate = -94.77721480 Ry
estimated scf accuracy < 0.00737750 Ry
iteration # 75 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 5 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 19.9
negative rho (up, down): 0.115E+00 0.000E+00
total cpu time spent up to now is 4628.4 secs
total energy = -94.77460454 Ry
Harris-Foulkes estimate = -94.77483288 Ry
estimated scf accuracy < 0.00084719 Ry
iteration # 76 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 11.8
negative rho (up, down): 0.622E-01 0.000E+00
total cpu time spent up to now is 4695.9 secs
total energy = -94.77428850 Ry
Harris-Foulkes estimate = -94.77460893 Ry
estimated scf accuracy < 0.00070710 Ry
iteration # 77 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 2 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 14.3
negative rho (up, down): 0.239E-01 0.000E+00
total cpu time spent up to now is 4772.3 secs
total energy = -94.77425159 Ry
Harris-Foulkes estimate = -94.77430051 Ry
estimated scf accuracy < 0.00049922 Ry
iteration # 78 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 3 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 16.5
negative rho (up, down): 0.786E-02 0.000E+00
total cpu time spent up to now is 4860.3 secs
total energy = -94.77429076 Ry
Harris-Foulkes estimate = -94.77428960 Ry
estimated scf accuracy < 0.00001550 Ry
iteration # 79 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 11.2
negative rho (up, down): 0.629E-02 0.000E+00
total cpu time spent up to now is 4928.4 secs
total energy = -94.77428896 Ry
Harris-Foulkes estimate = -94.77429190 Ry
estimated scf accuracy < 0.00000376 Ry
iteration # 80 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 8.6
negative rho (up, down): 0.492E-02 0.000E+00
total cpu time spent up to now is 4987.0 secs
total energy = -94.77428987 Ry
Harris-Foulkes estimate = -94.77428989 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 81 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 7.1
negative rho (up, down): 0.441E-02 0.000E+00
total cpu time spent up to now is 5040.5 secs
total energy = -94.77429094 Ry
Harris-Foulkes estimate = -94.77429099 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 82 ecut= 30.00 Ry beta=0.40
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 8.05E-11, avg # of iterations = 6.9
negative rho (up, down): 0.440E-02 0.000E+00
total cpu time spent up to now is 5094.3 secs
total energy = -94.77429212 Ry
Harris-Foulkes estimate = -94.77429226 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 83 ecut= 30.00 Ry beta=0.40
CG style diagonalization
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