mirror of https://gitlab.com/QEF/q-e.git
193 lines
7.2 KiB
Plaintext
193 lines
7.2 KiB
Plaintext
|
|
Program PWSCF v.4.1a starts ...
|
|
Today is 11Jul2009 at 9:30:34
|
|
|
|
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
|
|
Waiting for input...
|
|
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (a_0) = 10.0000 a.u.
|
|
unit-cell volume = 1000.0000 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 2.00
|
|
number of Kohn-Sham states= 1
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 100.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
|
|
|
celldm(1)= 10.000000 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) = ( 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/a_0)
|
|
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 H read from file H.pz-vbc.UPF
|
|
Pseudo is Norm-conserving, Zval = 1.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 131 points, 0 beta functions with:
|
|
|
|
atomic species valence mass pseudopotential
|
|
H 1.00 1.00080 H ( 1.00)
|
|
|
|
16 Sym.Ops. (with inversion)
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (a_0 units)
|
|
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
|
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
|
|
|
|
G cutoff = 253.3030 ( 16879 G-vectors) FFT grid: ( 32, 32, 32)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.03 Mb ( 2118, 1)
|
|
NL pseudopotentials 0.00 Mb ( 2118, 0)
|
|
Each V/rho on FFT grid 0.50 Mb ( 32768)
|
|
Each G-vector array 0.13 Mb ( 16879)
|
|
G-vector shells 0.00 Mb ( 213)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.13 Mb ( 2118, 4)
|
|
Each subspace H/S matrix 0.00 Mb ( 4, 4)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
|
|
Arrays for rho mixing 4.00 Mb ( 32768, 8)
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge= -0.000288
|
|
|
|
starting charge 1.99995, renormalised to 2.00000
|
|
|
|
negative rho (up, down): 0.288E-03 0.000E+00
|
|
Starting wfc are 2 atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.04 secs
|
|
|
|
per-process dynamical memory: 5.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.733E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.06 secs
|
|
|
|
total energy = -2.22034217 Ry
|
|
Harris-Foulkes estimate = -2.29052917 Ry
|
|
estimated scf accuracy < 0.13326224 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.66E-03, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.888E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.07 secs
|
|
|
|
total energy = -2.23135193 Ry
|
|
Harris-Foulkes estimate = -2.23179401 Ry
|
|
estimated scf accuracy < 0.00100398 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.02E-05, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.119E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.09 secs
|
|
|
|
total energy = -2.23164504 Ry
|
|
Harris-Foulkes estimate = -2.23164623 Ry
|
|
estimated scf accuracy < 0.00001170 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.85E-07, avg # of iterations = 2.0
|
|
172 -2.000000 -2.000000 -2.000000 0.431984E-03 0.000000E+00
|
|
173 -2.000000 -2.000000 2.000000 0.431984E-03 0.000000E+00
|
|
174 -2.000000 2.000000 -2.000000 0.431984E-03 0.000000E+00
|
|
175 -2.000000 2.000000 2.000000 0.431984E-03 0.000000E+00
|
|
176 2.000000 -2.000000 -2.000000 0.431984E-03 0.000000E+00
|
|
177 2.000000 -2.000000 2.000000 0.431984E-03 0.000000E+00
|
|
178 2.000000 2.000000 -2.000000 0.431984E-03 0.000000E+00
|
|
179 2.000000 2.000000 2.000000 0.431984E-03 0.000000E+00
|
|
|
|
total cpu time spent up to now is 0.11 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 2118 PWs) bands (ev):
|
|
|
|
-10.1379
|
|
|
|
! total energy = -2.23164631 Ry
|
|
Harris-Foulkes estimate = -2.23164633 Ry
|
|
estimated scf accuracy < 0.00000048 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2.83046802 Ry
|
|
hartree contribution = 1.52874288 Ry
|
|
xc contribution = -1.31445768 Ry
|
|
ewald contribution = 0.38453652 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 0.15s CPU time, 0.16s wall time
|
|
|
|
init_run : 0.02s CPU
|
|
electrons : 0.07s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU
|
|
potinit : 0.00s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 0.01s CPU ( 4 calls, 0.004 s avg)
|
|
sum_band : 0.01s CPU ( 4 calls, 0.003 s avg)
|
|
v_of_rho : 0.02s CPU ( 5 calls, 0.004 s avg)
|
|
mix_rho : 0.01s CPU ( 4 calls, 0.002 s avg)
|
|
|
|
Called by c_bands:
|
|
cegterg : 0.01s CPU ( 4 calls, 0.003 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.01s CPU ( 12 calls, 0.001 s avg)
|
|
g_psi : 0.00s CPU ( 7 calls, 0.000 s avg)
|
|
cdiaghg : 0.00s CPU ( 11 calls, 0.000 s avg)
|
|
|
|
Called by h_psi:
|
|
|
|
General routines
|
|
cft3 : 0.00s CPU ( 15 calls, 0.000 s avg)
|
|
cft3s : 0.01s CPU ( 30 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
|
|