mirror of https://gitlab.com/QEF/q-e.git
222 lines
8.2 KiB
Plaintext
222 lines
8.2 KiB
Plaintext
|
|
Program PWSCF v.4.1CVS starts ...
|
|
Today is 21Nov2008 at 17: 6:57
|
|
|
|
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
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (a_0) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 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)= 7.500000 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 Al read from file Al.pz-vbc.UPF
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym.Ops. (with inversion)
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (a_0 units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 10 gaussian broad. (Ry)= 0.0500 ngauss = -99
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
|
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
|
|
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
|
|
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
|
|
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
|
|
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
|
|
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
|
|
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
|
|
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
|
|
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.01 Mb ( 107, 6)
|
|
NL pseudopotentials 0.01 Mb ( 107, 4)
|
|
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
|
Each G-vector array 0.01 Mb ( 869)
|
|
G-vector shells 0.00 Mb ( 31)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.04 Mb ( 107, 24)
|
|
Each subspace H/S matrix 0.01 Mb ( 24, 24)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)
|
|
Arrays for rho mixing 0.41 Mb ( 3375, 8)
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 2.99794, renormalised to 3.00000
|
|
Starting wfc are 9 atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.04 secs
|
|
|
|
per-process dynamical memory: 1.1 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 15.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.6
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-04, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 0.09 secs
|
|
|
|
total energy = -4.20867708 Ry
|
|
Harris-Foulkes estimate = -4.20945640 Ry
|
|
estimated scf accuracy < 0.00569469 Ry
|
|
|
|
iteration # 2 ecut= 15.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.90E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.11 secs
|
|
|
|
total energy = -4.20867840 Ry
|
|
Harris-Foulkes estimate = -4.20870619 Ry
|
|
estimated scf accuracy < 0.00044088 Ry
|
|
|
|
iteration # 3 ecut= 15.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-05, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 0.13 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
|
|
|
|
-2.7443 16.7411 20.1776 20.1776 24.1701 24.1701
|
|
|
|
k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
|
|
|
|
-1.5658 13.6731 17.3081 18.8452 20.1236 22.7014
|
|
|
|
k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
|
|
|
|
0.7472 11.5538 13.9809 15.3785 16.8416 20.9935
|
|
|
|
k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
|
|
|
|
4.0812 8.6635 10.5450 14.4177 15.7400 20.0593
|
|
|
|
k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
|
|
|
|
-0.4020 10.5617 15.0559 20.2774 22.2917 22.3007
|
|
|
|
k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
|
|
|
|
1.8811 8.4254 12.9744 15.1029 21.3103 23.4579
|
|
|
|
k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
|
|
|
|
5.1664 7.3400 9.7851 12.0710 20.3573 24.5648
|
|
|
|
k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
|
|
|
|
4.1094 6.2824 10.9019 16.3654 18.2355 26.3732
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
|
|
|
|
0.7460 7.4135 19.3051 19.3051 21.2998 21.2998
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
|
|
|
|
3.0018 5.2344 16.0308 17.3381 19.1703 23.3107
|
|
|
|
the Fermi energy is 8.2800 ev
|
|
|
|
! total energy = -4.20868147 Ry
|
|
Harris-Foulkes estimate = -4.20868139 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 2.96284113 Ry
|
|
hartree contribution = 0.00975524 Ry
|
|
xc contribution = -1.63459934 Ry
|
|
ewald contribution = -5.50183453 Ry
|
|
smearing contrib. (-TS) = -0.04484396 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 0.20s CPU time, 0.22s wall time
|
|
|
|
init_run : 0.03s CPU
|
|
electrons : 0.09s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU
|
|
potinit : 0.00s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 0.07s CPU ( 4 calls, 0.017 s avg)
|
|
sum_band : 0.01s CPU ( 4 calls, 0.003 s avg)
|
|
v_of_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
|
|
mix_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU ( 90 calls, 0.000 s avg)
|
|
cegterg : 0.07s CPU ( 40 calls, 0.002 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.06s CPU ( 115 calls, 0.001 s avg)
|
|
g_psi : 0.00s CPU ( 65 calls, 0.000 s avg)
|
|
cdiaghg : 0.01s CPU ( 95 calls, 0.000 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.00s CPU ( 115 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU ( 115 calls, 0.000 s avg)
|
|
cft3 : 0.00s CPU ( 13 calls, 0.000 s avg)
|
|
cft3s : 0.06s CPU ( 1510 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 130 calls, 0.000 s avg)
|
|
|