2007-08-03 23:47:44 +08:00
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
Program PWSCF v.4.0cvs starts ...
|
|
|
|
Today is 23Nov2007 at 10:29:49
|
2007-08-03 23:47:44 +08:00
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
Ultrasoft (Vanderbilt) Pseudopotentials and PAW
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
Current dimensions of program pwscf are:
|
2007-12-04 00:29:30 +08:00
|
|
|
Max number of different atomic species (ntypx) = 10
|
|
|
|
Max number of k-points (npk) = 40000
|
|
|
|
Max angular momentum in pseudopotentials (lmaxx) = 3
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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.vbc.UPF
|
|
|
|
Pseudo is Norm-conserving, Zval = 1.0
|
2007-12-04 00:29:30 +08:00
|
|
|
Generated by new atomic code, or converted to UPF format
|
2007-08-03 23:47:44 +08:00
|
|
|
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) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
|
|
|
|
G cutoff = 253.3030 ( 8440 G-vectors) FFT grid: ( 32, 32, 32)
|
|
|
|
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
|
|
Kohn-Sham Wavefunctions 0.02 Mb ( 1052, 1)
|
|
|
|
NL pseudopotentials 0.00 Mb ( 1052, 0)
|
|
|
|
Each V/rho on FFT grid 0.50 Mb ( 32768)
|
|
|
|
Each G-vector array 0.06 Mb ( 8440)
|
|
|
|
G-vector shells 0.00 Mb ( 213)
|
|
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
|
|
Auxiliary wavefunctions 0.03 Mb ( 1052, 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
|
|
|
|
|
2007-09-06 17:59:46 +08:00
|
|
|
total cpu time spent up to now is 0.07 secs
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
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): 0.568E-04 0.000E+00
|
|
|
|
|
2007-09-06 17:59:46 +08:00
|
|
|
total cpu time spent up to now is 0.12 secs
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
total energy = -2.22241521 Ry
|
|
|
|
Harris-Foulkes estimate = -2.29105556 Ry
|
|
|
|
estimated scf accuracy < 0.13066174 Ry
|
|
|
|
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.70
|
|
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 6.53E-03, avg # of iterations = 1.0
|
|
|
|
|
|
|
|
negative rho (up, down): 0.447E-05 0.000E+00
|
|
|
|
|
2007-09-06 17:59:46 +08:00
|
|
|
total cpu time spent up to now is 0.16 secs
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
total energy = -2.23379475 Ry
|
|
|
|
Harris-Foulkes estimate = -2.23414098 Ry
|
|
|
|
estimated scf accuracy < 0.00080223 Ry
|
|
|
|
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.70
|
|
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 4.01E-05, avg # of iterations = 2.0
|
|
|
|
|
|
|
|
negative rho (up, down): 0.144E-07 0.000E+00
|
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
total cpu time spent up to now is 0.21 secs
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
total energy = -2.23423506 Ry
|
|
|
|
Harris-Foulkes estimate = -2.23423678 Ry
|
|
|
|
estimated scf accuracy < 0.00001996 Ry
|
|
|
|
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.70
|
|
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 9.98E-07, avg # of iterations = 1.0
|
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
total cpu time spent up to now is 0.24 secs
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
End of self-consistent calculation
|
|
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
|
|
|
|
|
|
|
-10.2462
|
|
|
|
|
|
|
|
! total energy = -2.23423691 Ry
|
|
|
|
Harris-Foulkes estimate = -2.23423623 Ry
|
|
|
|
estimated scf accuracy < 0.00000071 Ry
|
|
|
|
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
|
|
|
|
one-electron contribution = -2.82372735 Ry
|
|
|
|
hartree contribution = 1.51096960 Ry
|
|
|
|
xc contribution = -1.30601568 Ry
|
|
|
|
ewald contribution = 0.38453653 Ry
|
|
|
|
|
2007-08-14 18:18:06 +08:00
|
|
|
convergence has been achieved in 4 iterations
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
PWSCF : 0.27s CPU time, 0.33s wall time
|
2007-08-03 23:47:44 +08:00
|
|
|
|
2007-09-06 17:59:46 +08:00
|
|
|
init_run : 0.06s CPU
|
|
|
|
electrons : 0.16s CPU
|
2007-08-03 23:47:44 +08:00
|
|
|
|
|
|
|
|
2007-09-06 17:59:46 +08:00
|
|
|
electrons : 0.16s CPU
|
2007-12-04 00:29:30 +08:00
|
|
|
c_bands : 0.03s CPU ( 4 calls, 0.006 s avg)
|
|
|
|
sum_band : 0.04s CPU ( 4 calls, 0.009 s avg)
|
|
|
|
v_of_rho : 0.08s CPU ( 5 calls, 0.015 s avg)
|
2007-09-06 17:59:46 +08:00
|
|
|
v_h : 0.01s CPU ( 5 calls, 0.002 s avg)
|
2007-12-04 00:29:30 +08:00
|
|
|
v_xc : 0.06s CPU ( 5 calls, 0.013 s avg)
|
|
|
|
mix_rho : 0.01s CPU ( 4 calls, 0.003 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
c_bands : 0.03s CPU ( 4 calls, 0.006 s avg)
|
|
|
|
cegterg : 0.03s CPU ( 4 calls, 0.006 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
sum_band : 0.04s CPU ( 4 calls, 0.009 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
|
2007-12-04 00:29:30 +08:00
|
|
|
wfcrot : 0.00s CPU
|
|
|
|
cegterg : 0.03s CPU ( 4 calls, 0.006 s avg)
|
2007-09-06 17:59:46 +08:00
|
|
|
h_psi : 0.03s CPU ( 11 calls, 0.002 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
|
|
|
diaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
|
|
|
update : 0.00s CPU ( 6 calls, 0.000 s avg)
|
|
|
|
last : 0.00s CPU ( 4 calls, 0.000 s avg)
|
|
|
|
|
2007-09-06 17:59:46 +08:00
|
|
|
h_psi : 0.03s CPU ( 11 calls, 0.002 s avg)
|
2007-08-03 23:47:44 +08:00
|
|
|
init : 0.00s CPU ( 11 calls, 0.000 s avg)
|
|
|
|
|
|
|
|
General routines
|
|
|
|
cft3 : 0.03s CPU ( 15 calls, 0.002 s avg)
|
|
|
|
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
|
|
|
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
|
|
|
|