scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/tests/paw-atom.ref

207 lines
7.5 KiB
Plaintext
Raw Blame History

Program PWSCF v.4.1CVS starts ...
Today is 21Nov2008 at 17: 9:41
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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
gamma-point specific algorithms are used
bravais-lattice index = 2
lattice parameter (a_0) = 25.0000 a.u.
unit-cell volume = 3906.2500 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC (1434)
celldm(1)= 25.000000 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 a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for O read from file O.pbe-paw_kj.UPF
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
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
O 6.00 1.00000 O( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 1899.7722 ( 43454 G-vectors) FFT grid: ( 64, 64, 64)
Occupations read from input
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.50 Mb ( 5425, 6)
NL pseudopotentials 0.66 Mb ( 5425, 8)
Each V/rho on FFT grid 4.00 Mb ( 262144)
Each G-vector array 0.33 Mb ( 43454)
G-vector shells 0.00 Mb ( 636)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.99 Mb ( 5425, 24)
Each subspace H/S matrix 0.00 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
Arrays for rho mixing 32.00 Mb ( 262144, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001740
starting charge 6.00001, renormalised to 6.00000
negative rho (up, down): 0.174E-02 0.000E+00
Starting wfc are 4 atomic + 2 random wfc
total cpu time spent up to now is 1.33 secs
per-process dynamical memory: 37.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.85E-07, avg # of iterations = 19.0
negative rho (up, down): 0.167E-02 0.000E+00
total cpu time spent up to now is 2.28 secs
total energy = -41.12628420 Ry
Harris-Foulkes estimate = -41.12628356 Ry
estimated scf accuracy < 0.00002393 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.99E-07, avg # of iterations = 2.0
negative rho (up, down): 0.166E-02 0.000E+00
total cpu time spent up to now is 2.79 secs
total energy = -41.12628895 Ry
Harris-Foulkes estimate = -41.12629004 Ry
estimated scf accuracy < 0.00000399 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.66E-08, avg # of iterations = 2.0
negative rho (up, down): 0.165E-02 0.000E+00
total cpu time spent up to now is 3.28 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-23.7509 -8.8672 -8.8672 -8.8672 -0.5478 1.9246
highest occupied, lowest unoccupied level (ev): -8.8672 -0.5478
! total energy = -41.12628986 Ry
Harris-Foulkes estimate = -41.12628988 Ry
estimated scf accuracy < 0.00000030 Ry
total all-electron energy = -149.887036 Ry
The total energy is the sum of the following terms:
one-electron contribution = -38.80272756 Ry
hartree contribution = 20.73935801 Ry
xc contribution = -6.48336809 Ry
ewald contribution = -6.60220143 Ry
one-center paw contrib. = -9.97735080 Ry
convergence has been achieved in 3 iterations
Writing output data file pwscf.save
PWSCF : 3.38s CPU time, 3.52s wall time
init_run : 1.10s CPU
electrons : 1.95s CPU
Called by init_run:
wfcinit : 0.03s CPU
potinit : 0.28s CPU
Called by electrons:
c_bands : 0.62s CPU ( 4 calls, 0.156 s avg)
sum_band : 0.36s CPU ( 4 calls, 0.090 s avg)
v_of_rho : 0.72s CPU ( 4 calls, 0.180 s avg)
newd : 0.17s CPU ( 4 calls, 0.042 s avg)
mix_rho : 0.04s CPU ( 4 calls, 0.010 s avg)
Called by c_bands:
init_us_2 : 0.02s CPU ( 9 calls, 0.002 s avg)
regterg : 0.61s CPU ( 4 calls, 0.152 s avg)
Called by *egterg:
h_psi : 0.55s CPU ( 34 calls, 0.016 s avg)
s_psi : 0.01s CPU ( 34 calls, 0.000 s avg)
g_psi : 0.01s CPU ( 29 calls, 0.000 s avg)
rdiaghg : 0.00s CPU ( 32 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.00s CPU ( 34 calls, 0.000 s avg)
General routines
calbec : 0.02s CPU ( 38 calls, 0.000 s avg)
cft3 : 0.26s CPU ( 50 calls, 0.005 s avg)
cft3s : 0.42s CPU ( 120 calls, 0.004 s avg)
davcio : 0.00s CPU ( 3 calls, 0.000 s avg)
PAW routines
PAW_pot : 0.26s CPU ( 4 calls, 0.065 s avg)
PAW_ddot : 0.00s CPU ( 6 calls, 0.001 s avg)
PAW_symme : 0.00s CPU ( 5 calls, 0.000 s avg)
Reference in New Issue View Git Blame Copy Permalink