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

Support for ballistic transport with DFT+U using pseudopotential projectors added to PWcond. 

Example of usage included (needs PP with AE wfcs, added in pseudo/).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9572 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sclauzer 2012-10-24 09:41:28 +00:00
parent efc5775baa
commit 76c65671c9
26 changed files with 26649 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
PWCOND/examples/example03/README Normal file
View File

@ -0,0 +1,40 @@
This example shows how to use pw.x and pwcond.x to compute the complex band
structure (CBS) and transmittace within DFT+U for an Au monatomic chain with
a CO impurity. The Hubbard potential is included in the coefficients of the
non-local part of the pseudopotential (PP), as described in:
http://www.sissa.it/cm/thesis/2010/SclauzeroG_PhDthesis.pdf
The plain LDA result is compared with the LDA+U result (using U=3 eV),
therefore the following calculations are performed first without, and
then with the Hubbard U potential.
1.) Visualization of the CBS:
a) A pw.x calculation provides the self-consistent potential for a perfect
Au monatomic chain (1 atom per cell).
b) A pwcond.x calculation gives for every energy in the chosen range the CBS
of the Au chain. Notice how the 5d-states of Au are pushed away from the
Fermi energy by the Hubbard U potential.
2.) Calculation of the transmittance through the chain with the impurity:
a) Two pw.x calculations provide the self-consistent potentials for a perfect
Au chain (used as left and right lead) and for a Au chain (6 atoms long)
with a CO molecule adsorbed atop the central Au atom (scattering region).
b) A pwcond.x calculation gives the transmittance through the Au chain with
the adsorbed impurity for selected energies around the Fermi level.
You can plot the results with Gnuplot using the automatically generated script.
N.B.: 1. In order to make the tests faster, these calculations are not fully
converged with respect to k points, cut-off and size of the cell.
2. The PP must contain the AE wavefunctions for the valence orbitals
that are included in the Hubbard term (e.g. using lsave_wfc=.true.
when generating the PP through ld1.x).

1520
PWCOND/examples/example03/reference/Auwire.cond.out Normal file
View File

File diff suppressed because it is too large Load Diff

351
PWCOND/examples/example03/reference/Auwire.scf.out Normal file
View File

@ -0,0 +1,351 @@
Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:55:49
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
Serial version
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 577 33063 17971 3265
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 1066.5000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000
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 0.316000 )
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 3.164557 )
PseudoPot. # 1 for Au read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 13 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000
k( 2) = ( 0.0000000 0.0000000 0.1265823), wk = 0.1600000
k( 3) = ( 0.0000000 0.0000000 0.2531646), wk = 0.1600000
k( 4) = ( 0.0000000 0.0000000 0.3797468), wk = 0.1600000
k( 5) = ( 0.0000000 0.0000000 0.5063291), wk = 0.1600000
k( 6) = ( 0.0000000 0.0000000 0.6329114), wk = 0.1600000
k( 7) = ( 0.0000000 0.0000000 0.7594937), wk = 0.1600000
k( 8) = ( 0.0000000 0.0000000 0.8860759), wk = 0.1600000
k( 9) = ( 0.0000000 0.0000000 1.0126582), wk = 0.1600000
k( 10) = ( 0.0000000 0.0000000 1.1392405), wk = 0.1600000
k( 11) = ( 0.0000000 0.0000000 1.2658228), wk = 0.1600000
k( 12) = ( 0.0000000 0.0000000 1.3924051), wk = 0.1600000
k( 13) = ( 0.0000000 0.0000000 1.5189873), wk = 0.1600000
Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20)
Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.35 Mb ( 2267, 10)
NL pseudopotentials 0.45 Mb ( 2267, 13)
Each V/rho on FFT grid 1.10 Mb ( 72000)
Each G-vector array 0.25 Mb ( 33063)
G-vector shells 0.02 Mb ( 1971)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.38 Mb ( 2267, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
Arrays for rho mixing 8.79 Mb ( 72000, 8)
Initial potential from superposition of free atoms
starting charge 10.99992, renormalised to 11.00000
negative rho (up, down): 0.809E-05 0.000E+00
Starting wfc are 9 randomized atomic wfcs
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 19.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.30E-04, avg # of iterations = 1.6
negative rho (up, down): 0.563E-05 0.000E+00
total cpu time spent up to now is 2.8 secs
total energy = -66.64733559 Ry
Harris-Foulkes estimate = -66.69508500 Ry
estimated scf accuracy < 0.07093596 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.45E-04, avg # of iterations = 2.0
negative rho (up, down): 0.346E-04 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -66.67060065 Ry
Harris-Foulkes estimate = -66.69949601 Ry
estimated scf accuracy < 0.06714947 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.10E-04, avg # of iterations = 1.8
negative rho (up, down): 0.996E-05 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -66.67904354 Ry
Harris-Foulkes estimate = -66.67931293 Ry
estimated scf accuracy < 0.00048441 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.40E-06, avg # of iterations = 3.8
negative rho (up, down): 0.817E-05 0.000E+00
total cpu time spent up to now is 5.1 secs
total energy = -66.67923802 Ry
Harris-Foulkes estimate = -66.67944038 Ry
estimated scf accuracy < 0.00065301 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.40E-06, avg # of iterations = 1.0
negative rho (up, down): 0.908E-05 0.000E+00
total cpu time spent up to now is 5.7 secs
total energy = -66.67932739 Ry
Harris-Foulkes estimate = -66.67932834 Ry
estimated scf accuracy < 0.00000499 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.54E-08, avg # of iterations = 2.0
negative rho (up, down): 0.104E-04 0.000E+00
total cpu time spent up to now is 6.5 secs
total energy = -66.67932726 Ry
Harris-Foulkes estimate = -66.67933050 Ry
estimated scf accuracy < 0.00001177 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.54E-08, avg # of iterations = 1.5
negative rho (up, down): 0.107E-04 0.000E+00
total cpu time spent up to now is 7.1 secs
total energy = -66.67932850 Ry
Harris-Foulkes estimate = -66.67932851 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 8 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.72E-10, avg # of iterations = 2.2
negative rho (up, down): 0.107E-04 0.000E+00
total cpu time spent up to now is 7.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2267 PWs) bands (ev):
-10.1679 -6.1047 -6.1035 -5.8082 -4.5441 -4.5441 -0.3634 -0.3634
1.7585 3.0263
k = 0.0000 0.0000 0.1266 ( 2255 PWs) bands (ev):
-10.0843 -6.0948 -6.0936 -5.7848 -4.6284 -4.6284 -0.2799 -0.2799
1.7951 3.0628
k = 0.0000 0.0000 0.2532 ( 2239 PWs) bands (ev):
-9.8354 -6.0656 -6.0645 -5.7149 -4.8608 -4.8608 -0.0470 -0.0470
1.9052 3.1723
k = 0.0000 0.0000 0.3797 ( 2227 PWs) bands (ev):
-9.4267 -6.0188 -6.0176 -5.5991 -5.1953 -5.1953 0.2989 0.2989
2.0887 3.3549
k = 0.0000 0.0000 0.5063 ( 2227 PWs) bands (ev):
-8.8687 -5.9568 -5.9558 -5.5849 -5.5849 -5.4374 0.7256 0.7256
2.3458 3.6107
k = 0.0000 0.0000 0.6329 ( 2227 PWs) bands (ev):
-8.1786 -5.9930 -5.9930 -5.8834 -5.8826 -5.2274 1.2133 1.2133
2.6769 3.9396
k = 0.0000 0.0000 0.7595 ( 2244 PWs) bands (ev):
-7.3882 -6.3929 -6.3929 -5.8024 -5.8017 -4.9570 1.7521 1.7521
3.0826 4.3419
k = 0.0000 0.0000 0.8861 ( 2256 PWs) bands (ev):
-6.7644 -6.7644 -6.5609 -5.7191 -5.7184 -4.5875 2.3377 2.3377
3.5639 4.8177
k = 0.0000 0.0000 1.0127 ( 2252 PWs) bands (ev):
-7.0928 -7.0928 -5.8218 -5.6383 -5.6378 -4.0235 2.9668 2.9668
4.1223 5.3670
k = 0.0000 0.0000 1.1392 ( 2244 PWs) bands (ev):
-7.3675 -7.3675 -5.5654 -5.5652 -5.3001 -3.1718 3.6334 3.6334
4.7591 5.9899
k = 0.0000 0.0000 1.2658 ( 2252 PWs) bands (ev):
-7.5802 -7.5802 -5.5059 -5.5057 -4.9812 -2.0930 4.3217 4.3217
5.1311 5.4943
k = 0.0000 0.0000 1.3924 ( 2240 PWs) bands (ev):
-7.7250 -7.7250 -5.4635 -5.4634 -4.7942 -0.9296 3.8273 4.9847
4.9847 6.2880
k = 0.0000 0.0000 1.5190 ( 2240 PWs) bands (ev):
-7.7982 -7.7982 -5.4416 -5.4412 -4.7059 0.0691 2.7667 5.4731
5.4731 7.1664
the Fermi energy is -4.5659 ev
! total energy = -66.67932850 Ry
Harris-Foulkes estimate = -66.67932851 Ry
estimated scf accuracy < 9.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -93.21756943 Ry
hartree contribution = 50.78906100 Ry
xc contribution = -10.23830298 Ry
ewald contribution = -14.01207428 Ry
smearing contrib. (-TS) = -0.00044281 Ry
convergence has been achieved in 8 iterations
Writing output data file Auwire.save
init_run : 0.88s CPU 0.90s WALL ( 1 calls)
electrons : 6.40s CPU 6.54s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.18s CPU 0.19s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 4.44s CPU 4.50s WALL ( 9 calls)
sum_band : 1.38s CPU 1.42s WALL ( 9 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls)
newd : 0.47s CPU 0.52s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.13s WALL ( 247 calls)
cegterg : 4.20s CPU 4.24s WALL ( 117 calls)
Called by *egterg:
h_psi : 3.64s CPU 3.65s WALL ( 418 calls)
s_psi : 0.09s CPU 0.10s WALL ( 418 calls)
g_psi : 0.09s CPU 0.09s WALL ( 288 calls)
cdiaghg : 0.07s CPU 0.07s WALL ( 392 calls)
Called by h_psi:
add_vuspsi : 0.10s CPU 0.10s WALL ( 418 calls)
General routines
calbec : 0.11s CPU 0.11s WALL ( 535 calls)
fft : 0.13s CPU 0.13s WALL ( 80 calls)
ffts : 0.02s CPU 0.02s WALL ( 18 calls)
fftw : 3.66s CPU 3.68s WALL ( 7120 calls)
interpolate : 0.05s CPU 0.05s WALL ( 18 calls)
davcio : 0.00s CPU 0.03s WALL ( 364 calls)
PWSCF : 7.44s CPU 7.88s WALL
This run was terminated on: 10:55:57 24Oct2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

333
PWCOND/examples/example03/reference/Auwire1.scf.out Normal file
View File

@ -0,0 +1,333 @@
Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:59:30
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
Serial version
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 577 33063 17971 3265
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 1066.5000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000
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 0.316000 )
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 3.164557 )
PseudoPot. # 1 for Au read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 0.1666667
k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 0.1666667
k( 3) = ( 0.2500000 0.2500000 0.3296414), wk = 0.1666667
k( 4) = ( 0.2500000 0.2500000 0.4614979), wk = 0.1666667
k( 5) = ( 0.2500000 0.2500000 0.5933544), wk = 0.1666667
k( 6) = ( 0.2500000 0.2500000 0.7252110), wk = 0.1666667
k( 7) = ( 0.2500000 0.2500000 0.8570675), wk = 0.1666667
k( 8) = ( 0.2500000 0.2500000 0.9889241), wk = 0.1666667
k( 9) = ( 0.2500000 0.2500000 1.1207806), wk = 0.1666667
k( 10) = ( 0.2500000 0.2500000 1.2526371), wk = 0.1666667
k( 11) = ( 0.2500000 0.2500000 1.3844937), wk = 0.1666667
k( 12) = ( 0.2500000 0.2500000 1.5163502), wk = 0.1666667
Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20)
Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.35 Mb ( 2268, 10)
NL pseudopotentials 0.45 Mb ( 2268, 13)
Each V/rho on FFT grid 1.10 Mb ( 72000)
Each G-vector array 0.25 Mb ( 33063)
G-vector shells 0.02 Mb ( 1971)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.38 Mb ( 2268, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
Arrays for rho mixing 8.79 Mb ( 72000, 8)
Initial potential from superposition of free atoms
starting charge 10.99992, renormalised to 11.00000
negative rho (up, down): 0.809E-05 0.000E+00
Starting wfc are 9 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 19.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.68E-04, avg # of iterations = 1.0
negative rho (up, down): 0.909E-05 0.000E+00
total cpu time spent up to now is 2.4 secs
total energy = -66.64440812 Ry
Harris-Foulkes estimate = -66.69504749 Ry
estimated scf accuracy < 0.07536935 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.85E-04, avg # of iterations = 2.0
negative rho (up, down): 0.480E-04 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -66.67011084 Ry
Harris-Foulkes estimate = -66.70142163 Ry
estimated scf accuracy < 0.07318059 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.65E-04, avg # of iterations = 1.5
negative rho (up, down): 0.211E-04 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -66.67891660 Ry
Harris-Foulkes estimate = -66.67912263 Ry
estimated scf accuracy < 0.00037614 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.42E-06, avg # of iterations = 6.8
negative rho (up, down): 0.179E-04 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -66.67915074 Ry
Harris-Foulkes estimate = -66.67921965 Ry
estimated scf accuracy < 0.00021746 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.98E-06, avg # of iterations = 1.0
negative rho (up, down): 0.200E-04 0.000E+00
total cpu time spent up to now is 5.4 secs
total energy = -66.67916702 Ry
Harris-Foulkes estimate = -66.67917110 Ry
estimated scf accuracy < 0.00001314 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.19E-07, avg # of iterations = 1.6
negative rho (up, down): 0.204E-04 0.000E+00
total cpu time spent up to now is 6.0 secs
total energy = -66.67916823 Ry
Harris-Foulkes estimate = -66.67916844 Ry
estimated scf accuracy < 0.00000063 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 5.75E-09, avg # of iterations = 2.1
negative rho (up, down): 0.206E-04 0.000E+00
total cpu time spent up to now is 6.6 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.0659 ( 2253 PWs) bands (ev):
-10.1643 -6.1103 -6.1102 -5.7976 -4.5874 -4.5873 -0.4483 -0.4331
2.4061 3.3089
k = 0.2500 0.2500 0.1978 ( 2252 PWs) bands (ev):
-9.9836 -6.0890 -6.0890 -5.7471 -4.7635 -4.7635 -0.2794 -0.2627
2.4965 3.3887
k = 0.2500 0.2500 0.3296 ( 2255 PWs) bands (ev):
-9.6264 -6.0479 -6.0479 -5.6464 -5.0732 -5.0731 0.0244 0.0441
2.6756 3.5481
k = 0.2500 0.2500 0.4615 ( 2250 PWs) bands (ev):
-9.1021 -5.9891 -5.9891 -5.4962 -5.4617 -5.4617 0.4244 0.4483
2.9408 3.7874
k = 0.2500 0.2500 0.5934 ( 2248 PWs) bands (ev):
-8.4269 -5.9163 -5.9163 -5.8833 -5.8832 -5.2948 0.8948 0.9238
3.2886 4.1066
k = 0.2500 0.2500 0.7252 ( 2231 PWs) bands (ev):
-7.6298 -6.3039 -6.3039 -5.8339 -5.8338 -5.0336 1.4236 1.4579
3.7159 4.5060
k = 0.2500 0.2500 0.8571 ( 2241 PWs) bands (ev):
-6.7695 -6.6994 -6.6994 -5.7474 -5.7473 -4.6806 2.0065 2.0455
4.2203 4.9859
k = 0.2500 0.2500 0.9889 ( 2248 PWs) bands (ev):
-7.0518 -7.0518 -5.9668 -5.6625 -5.6624 -4.1462 2.6420 2.6845
4.7996 5.5467
k = 0.2500 0.2500 1.1208 ( 2258 PWs) bands (ev):
-7.3477 -7.3477 -5.5854 -5.5853 -5.3795 -3.3122 3.3269 3.3709
5.4510 6.1888
k = 0.2500 0.2500 1.2526 ( 2258 PWs) bands (ev):
-7.5775 -7.5775 -5.5215 -5.5214 -5.0223 -2.2128 4.0497 4.0919
5.2994 6.1678
k = 0.2500 0.2500 1.3845 ( 2259 PWs) bands (ev):
-7.7344 -7.7344 -5.4758 -5.4758 -4.8165 -1.0024 3.9150 4.7742
4.8066 6.9014
k = 0.2500 0.2500 1.5164 ( 2268 PWs) bands (ev):
-7.8140 -7.8140 -5.4521 -5.4521 -4.7197 0.0552 2.7870 5.3452
5.3625 7.3183
the Fermi energy is -4.5916 ev
! total energy = -66.67916836 Ry
Harris-Foulkes estimate = -66.67916836 Ry
estimated scf accuracy < 3.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -93.20930258 Ry
hartree contribution = 50.77873611 Ry
xc contribution = -10.23638940 Ry
ewald contribution = -14.01207428 Ry
smearing contrib. (-TS) = -0.00013821 Ry
convergence has been achieved in 7 iterations
Writing output data file Auwire.save
init_run : 0.87s CPU 0.89s WALL ( 1 calls)
electrons : 5.44s CPU 5.60s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.17s CPU 0.17s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 3.76s CPU 3.81s WALL ( 8 calls)
sum_band : 1.16s CPU 1.20s WALL ( 8 calls)
v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls)
newd : 0.44s CPU 0.47s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.11s WALL ( 204 calls)
cegterg : 3.56s CPU 3.59s WALL ( 96 calls)
Called by *egterg:
h_psi : 3.06s CPU 3.08s WALL ( 367 calls)
s_psi : 0.08s CPU 0.08s WALL ( 367 calls)
g_psi : 0.07s CPU 0.08s WALL ( 259 calls)
cdiaghg : 0.09s CPU 0.08s WALL ( 343 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.08s WALL ( 367 calls)
General routines
calbec : 0.09s CPU 0.09s WALL ( 463 calls)
fft : 0.11s CPU 0.11s WALL ( 71 calls)
ffts : 0.01s CPU 0.02s WALL ( 16 calls)
fftw : 3.05s CPU 3.07s WALL ( 5984 calls)
interpolate : 0.05s CPU 0.05s WALL ( 16 calls)
davcio : 0.00s CPU 0.03s WALL ( 300 calls)
PWSCF : 6.48s CPU 6.69s WALL
This run was terminated on: 10:59:37 24Oct2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

409
PWCOND/examples/example03/reference/Auwire1U.scf.out Normal file
View File

@ -0,0 +1,409 @@
Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 11: 5:10
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
Serial version
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 577 33063 17971 3265
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 1066.5000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000
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 0.316000 )
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 3.164557 )
PseudoPot. # 1 for Au read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Au 2 3.0000 0.0000 0.0000 0.0000
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 0.1666667
k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 0.1666667
k( 3) = ( 0.2500000 0.2500000 0.3296414), wk = 0.1666667
k( 4) = ( 0.2500000 0.2500000 0.4614979), wk = 0.1666667
k( 5) = ( 0.2500000 0.2500000 0.5933544), wk = 0.1666667
k( 6) = ( 0.2500000 0.2500000 0.7252110), wk = 0.1666667
k( 7) = ( 0.2500000 0.2500000 0.8570675), wk = 0.1666667
k( 8) = ( 0.2500000 0.2500000 0.9889241), wk = 0.1666667
k( 9) = ( 0.2500000 0.2500000 1.1207806), wk = 0.1666667
k( 10) = ( 0.2500000 0.2500000 1.2526371), wk = 0.1666667
k( 11) = ( 0.2500000 0.2500000 1.3844937), wk = 0.1666667
k( 12) = ( 0.2500000 0.2500000 1.5163502), wk = 0.1666667
Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20)
Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.35 Mb ( 2268, 10)
NL pseudopotentials 0.45 Mb ( 2268, 13)
Each V/rho on FFT grid 1.10 Mb ( 72000)
Each G-vector array 0.25 Mb ( 33063)
G-vector shells 0.02 Mb ( 1971)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.38 Mb ( 2268, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
Arrays for rho mixing 8.79 Mb ( 72000, 8)
Initial potential from superposition of free atoms
starting charge 10.99992, renormalised to 11.00000
negative rho (up, down): 0.809E-05 0.000E+00
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
N of occupied +U levels = 10.0000000
--- exit write_ns ---
Beta functions used for LDA+U Projector
Starting wfc are 9 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 19.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.90142
eigenvalues:
0.867 0.894 0.894 0.897 0.897
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.377 0.623 0.000 0.000
0.000 0.623 0.377 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.867 0.000 0.000 0.000 0.000
0.000 0.894 0.000 0.000 0.000
0.000 0.000 0.894 0.000 0.000
0.000 0.000 0.000 0.897 0.000
0.000 0.000 0.000 0.000 0.897
N of occupied +U levels = 8.9014245
--- exit write_ns ---
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.17E-04, avg # of iterations = 5.4
negative rho (up, down): 0.112E-04 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -66.53108133 Ry
Harris-Foulkes estimate = -66.52485723 Ry
estimated scf accuracy < 0.01382920 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 2.0
negative rho (up, down): 0.151E-04 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -66.53554251 Ry
Harris-Foulkes estimate = -66.53615830 Ry
estimated scf accuracy < 0.00160561 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.46E-05, avg # of iterations = 2.5
negative rho (up, down): 0.163E-04 0.000E+00
total cpu time spent up to now is 4.0 secs
total energy = -66.53590499 Ry
Harris-Foulkes estimate = -66.53586415 Ry
estimated scf accuracy < 0.00016704 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.52E-06, avg # of iterations = 3.2
negative rho (up, down): 0.169E-04 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -66.53593209 Ry
Harris-Foulkes estimate = -66.53592308 Ry
estimated scf accuracy < 0.00001161 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 1.0
negative rho (up, down): 0.170E-04 0.000E+00
total cpu time spent up to now is 5.4 secs
total energy = -66.53593322 Ry
Harris-Foulkes estimate = -66.53593297 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.83E-09, avg # of iterations = 1.8
negative rho (up, down): 0.171E-04 0.000E+00
total cpu time spent up to now is 6.0 secs
total energy = -66.53593327 Ry
Harris-Foulkes estimate = -66.53593327 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.91E-10, avg # of iterations = 1.8
negative rho (up, down): 0.172E-04 0.000E+00
total cpu time spent up to now is 6.7 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.71516
eigenvalues:
0.847 0.874 0.874 0.882 0.882
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.428 0.572 0.000 0.000
0.000 0.572 0.428 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.847 0.000 0.000 0.000 0.000
0.000 0.874 0.000 0.000 0.000
0.000 0.000 0.874 0.000 0.000
0.000 0.000 0.000 0.882 0.000
0.000 0.000 0.000 0.000 0.882
N of occupied +U levels = 8.7151635
--- exit write_ns ---
k = 0.2500 0.2500 0.0659 ( 2253 PWs) bands (ev):
-10.1731 -6.5261 -6.5258 -5.6320 -4.8999 -4.8995 -0.2740 -0.2547
2.4212 3.2954
k = 0.2500 0.2500 0.1978 ( 2252 PWs) bands (ev):
-9.9923 -6.5055 -6.5053 -5.5779 -5.0682 -5.0681 -0.1151 -0.0939
2.5125 3.3761
k = 0.2500 0.2500 0.3296 ( 2255 PWs) bands (ev):
-9.6359 -6.4658 -6.4654 -5.4693 -5.3684 -5.3682 0.1748 0.1996
2.6935 3.5353
k = 0.2500 0.2500 0.4615 ( 2250 PWs) bands (ev):
-9.1153 -6.4086 -6.4084 -5.7501 -5.7499 -5.3050 0.5619 0.5917
2.9612 3.7751
k = 0.2500 0.2500 0.5934 ( 2248 PWs) bands (ev):
-8.4508 -6.3380 -6.3377 -6.1688 -6.1685 -5.0801 1.0225 1.0582
3.3122 4.0953
k = 0.2500 0.2500 0.7252 ( 2231 PWs) bands (ev):
-7.6777 -6.5894 -6.5893 -6.2580 -6.2577 -4.7795 1.5444 1.5864
3.7432 4.4958
k = 0.2500 0.2500 0.8571 ( 2241 PWs) bands (ev):
-6.9873 -6.9873 -6.8634 -6.1742 -6.1741 -4.3647 2.1232 2.1708
4.2515 4.9770
k = 0.2500 0.2500 0.9889 ( 2248 PWs) bands (ev):
-7.3433 -7.3432 -6.1158 -6.0922 -6.0921 -3.7586 2.7572 2.8090
4.8348 5.5395
k = 0.2500 0.2500 1.1208 ( 2258 PWs) bands (ev):
-7.6429 -7.6429 -6.0177 -6.0175 -5.5462 -2.8908 3.4435 3.4972
5.4900 6.1839
k = 0.2500 0.2500 1.2526 ( 2258 PWs) bands (ev):
-7.8760 -7.8759 -5.9560 -5.9559 -5.1706 -1.7945 4.1720 4.2237
5.6415 6.2118
k = 0.2500 0.2500 1.3845 ( 2259 PWs) bands (ev):
-8.0354 -8.0353 -5.9119 -5.9117 -4.9452 -0.5888 4.2594 4.9106
4.9502 6.9455
k = 0.2500 0.2500 1.5164 ( 2268 PWs) bands (ev):
-8.1164 -8.1163 -5.8892 -5.8888 -4.8384 0.4779 3.1222 5.5050
5.5265 7.3513
the Fermi energy is -4.4825 ev
! total energy = -66.53593328 Ry
Harris-Foulkes estimate = -66.53593328 Ry
estimated scf accuracy < 1.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -93.62951693 Ry
hartree contribution = 51.28767986 Ry
xc contribution = -10.30536688 Ry
ewald contribution = -14.01207428 Ry
Hubbard energy = 0.12326844 Ry
smearing contrib. (-TS) = 0.00007651 Ry
convergence has been achieved in 7 iterations
Writing output data file AuwireU.save
init_run : 0.88s CPU 0.89s WALL ( 1 calls)
electrons : 5.42s CPU 5.63s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.17s CPU 0.17s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 3.69s CPU 3.74s WALL ( 8 calls)
sum_band : 1.23s CPU 1.28s WALL ( 8 calls)
v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls)
newd : 0.42s CPU 0.46s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.16s WALL ( 300 calls)
cegterg : 3.49s CPU 3.52s WALL ( 96 calls)
Called by *egterg:
h_psi : 3.01s CPU 3.04s WALL ( 389 calls)
s_psi : 0.08s CPU 0.08s WALL ( 389 calls)
g_psi : 0.07s CPU 0.07s WALL ( 281 calls)
cdiaghg : 0.07s CPU 0.07s WALL ( 365 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.08s WALL ( 389 calls)
General routines
calbec : 0.12s CPU 0.12s WALL ( 581 calls)
fft : 0.11s CPU 0.11s WALL ( 71 calls)
ffts : 0.02s CPU 0.02s WALL ( 16 calls)
fftw : 3.00s CPU 3.04s WALL ( 5928 calls)
interpolate : 0.05s CPU 0.05s WALL ( 16 calls)
davcio : 0.00s CPU 0.03s WALL ( 396 calls)
Hubbard U routines
new_ns : 0.08s CPU 0.08s WALL ( 8 calls)
PWSCF : 6.47s CPU 6.73s WALL
This run was terminated on: 11: 5:17 24Oct2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

1517
PWCOND/examples/example03/reference/AuwireU.cond.out Normal file
View File

File diff suppressed because it is too large Load Diff

415
PWCOND/examples/example03/reference/AuwireU.scf.out Normal file
View File

@ -0,0 +1,415 @@
Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:57:41
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
Serial version
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 577 33063 17971 3265
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 1066.5000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000
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 0.316000 )
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 3.164557 )
PseudoPot. # 1 for Au read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Au 2 3.0000 0.0000 0.0000 0.0000
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 13 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000
k( 2) = ( 0.0000000 0.0000000 0.1265823), wk = 0.1600000
k( 3) = ( 0.0000000 0.0000000 0.2531646), wk = 0.1600000
k( 4) = ( 0.0000000 0.0000000 0.3797468), wk = 0.1600000
k( 5) = ( 0.0000000 0.0000000 0.5063291), wk = 0.1600000
k( 6) = ( 0.0000000 0.0000000 0.6329114), wk = 0.1600000
k( 7) = ( 0.0000000 0.0000000 0.7594937), wk = 0.1600000
k( 8) = ( 0.0000000 0.0000000 0.8860759), wk = 0.1600000
k( 9) = ( 0.0000000 0.0000000 1.0126582), wk = 0.1600000
k( 10) = ( 0.0000000 0.0000000 1.1392405), wk = 0.1600000
k( 11) = ( 0.0000000 0.0000000 1.2658228), wk = 0.1600000
k( 12) = ( 0.0000000 0.0000000 1.3924051), wk = 0.1600000
k( 13) = ( 0.0000000 0.0000000 1.5189873), wk = 0.1600000
Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20)
Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.35 Mb ( 2267, 10)
NL pseudopotentials 0.45 Mb ( 2267, 13)
Each V/rho on FFT grid 1.10 Mb ( 72000)
Each G-vector array 0.25 Mb ( 33063)
G-vector shells 0.02 Mb ( 1971)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.38 Mb ( 2267, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
Arrays for rho mixing 8.79 Mb ( 72000, 8)
Initial potential from superposition of free atoms
starting charge 10.99992, renormalised to 11.00000
negative rho (up, down): 0.809E-05 0.000E+00
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
N of occupied +U levels = 10.0000000
--- exit write_ns ---
Beta functions used for LDA+U Projector
Starting wfc are 9 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 19.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.89911
eigenvalues:
0.866 0.894 0.894 0.897 0.897
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.430 0.570 0.000 0.000
0.000 0.570 0.430 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.866 0.000 0.000 0.000 0.000
0.000 0.894 0.000 0.000 0.000
0.000 0.000 0.894 0.000 0.000
0.000 0.000 0.000 0.897 0.000
0.000 0.000 0.000 0.000 0.897
N of occupied +U levels = 8.8991097
--- exit write_ns ---
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.16E-04, avg # of iterations = 3.2
negative rho (up, down): 0.734E-05 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -66.53150855 Ry
Harris-Foulkes estimate = -66.52484157 Ry
estimated scf accuracy < 0.01277084 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.16E-04, avg # of iterations = 2.0
negative rho (up, down): 0.854E-05 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -66.53576390 Ry
Harris-Foulkes estimate = -66.53609407 Ry
estimated scf accuracy < 0.00118873 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 2.5
negative rho (up, down): 0.791E-05 0.000E+00
total cpu time spent up to now is 4.1 secs
total energy = -66.53600323 Ry
Harris-Foulkes estimate = -66.53595335 Ry
estimated scf accuracy < 0.00011474 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.04E-06, avg # of iterations = 1.9
negative rho (up, down): 0.778E-05 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -66.53601919 Ry
Harris-Foulkes estimate = -66.53601311 Ry
estimated scf accuracy < 0.00000764 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.95E-08, avg # of iterations = 1.5
negative rho (up, down): 0.784E-05 0.000E+00
total cpu time spent up to now is 5.5 secs
total energy = -66.53601962 Ry
Harris-Foulkes estimate = -66.53601963 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.88E-09, avg # of iterations = 2.0
negative rho (up, down): 0.791E-05 0.000E+00
total cpu time spent up to now is 6.2 secs
total energy = -66.53601967 Ry
Harris-Foulkes estimate = -66.53601966 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.46E-10, avg # of iterations = 2.0
negative rho (up, down): 0.793E-05 0.000E+00
total cpu time spent up to now is 6.9 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.72295
eigenvalues:
0.848 0.875 0.875 0.881 0.882
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.415 0.585 0.000 0.000
0.000 0.585 0.415 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.848 0.000 0.000 0.000 0.000
0.000 0.875 0.000 0.000 0.000
0.000 0.000 0.875 0.000 0.000
0.000 0.000 0.000 0.881 0.000
0.000 0.000 0.000 0.000 0.882
N of occupied +U levels = 8.7229541
--- exit write_ns ---
k = 0.0000 0.0000 0.0000 ( 2267 PWs) bands (ev):
-10.1863 -6.5251 -6.5246 -5.6480 -4.8715 -4.8715 -0.1707 -0.1707
1.7483 3.0090
k = 0.0000 0.0000 0.1266 ( 2255 PWs) bands (ev):
-10.1024 -6.5155 -6.5150 -5.6230 -4.9514 -4.9514 -0.0922 -0.0922
1.7851 3.0457
k = 0.0000 0.0000 0.2532 ( 2239 PWs) bands (ev):
-9.8536 -6.4870 -6.4866 -5.5480 -5.1744 -5.1744 0.1294 0.1294
1.8955 3.1557
k = 0.0000 0.0000 0.3797 ( 2227 PWs) bands (ev):
-9.4464 -6.4413 -6.4409 -5.5000 -5.5000 -5.4224 0.4632 0.4632
2.0795 3.3390
k = 0.0000 0.0000 0.5063 ( 2227 PWs) bands (ev):
-8.8941 -6.3814 -6.3808 -5.8842 -5.8842 -5.2445 0.8801 0.8801
2.3375 3.5958
k = 0.0000 0.0000 0.6329 ( 2227 PWs) bands (ev):
-8.2176 -6.3107 -6.3099 -6.2902 -6.2902 -5.0075 1.3611 1.3611
2.6697 3.9260
k = 0.0000 0.0000 0.7595 ( 2244 PWs) bands (ev):
-7.4563 -6.6915 -6.6915 -6.2323 -6.2318 -4.6934 1.8960 1.8960
3.0768 4.3298
k = 0.0000 0.0000 0.8861 ( 2256 PWs) bands (ev):
-7.0656 -7.0656 -6.6784 -6.1520 -6.1514 -4.2589 2.4800 2.4800
3.5600 4.8073
k = 0.0000 0.0000 1.0127 ( 2252 PWs) bands (ev):
-7.3971 -7.3971 -6.0741 -6.0731 -5.9893 -3.6292 3.1097 3.1098
4.1206 5.3586
k = 0.0000 0.0000 1.1392 ( 2244 PWs) bands (ev):
-7.6752 -7.6752 -6.0037 -6.0023 -5.4754 -2.7542 3.7793 3.7793
4.7601 5.9838
k = 0.0000 0.0000 1.2658 ( 2252 PWs) bands (ev):
-7.8911 -7.8911 -5.9464 -5.9449 -5.1362 -1.6811 4.4735 4.4736
5.4008 5.5640
k = 0.0000 0.0000 1.3924 ( 2240 PWs) bands (ev):
-8.0379 -8.0379 -5.9059 -5.9036 -4.9301 -0.5219 4.1617 5.1474
5.1474 6.2988
k = 0.0000 0.0000 1.5190 ( 2240 PWs) bands (ev):
-8.1121 -8.1121 -5.8848 -5.8819 -4.8327 0.4868 3.0908 5.6513
5.6513 7.1823
the Fermi energy is -4.6663 ev
! total energy = -66.53601967 Ry
Harris-Foulkes estimate = -66.53601967 Ry
estimated scf accuracy < 3.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -93.63335720 Ry
hartree contribution = 51.29343418 Ry
xc contribution = -10.30672880 Ry
ewald contribution = -14.01207428 Ry
Hubbard energy = 0.12263992 Ry
smearing contrib. (-TS) = 0.00006651 Ry
convergence has been achieved in 7 iterations
Writing output data file AuwireU.save
init_run : 0.89s CPU 0.90s WALL ( 1 calls)
electrons : 5.68s CPU 5.83s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.18s CPU 0.19s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 3.90s CPU 3.95s WALL ( 8 calls)
sum_band : 1.29s CPU 1.34s WALL ( 8 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls)
newd : 0.41s CPU 0.45s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.18s CPU 0.17s WALL ( 325 calls)
cegterg : 3.69s CPU 3.72s WALL ( 104 calls)
Called by *egterg:
h_psi : 3.20s CPU 3.22s WALL ( 401 calls)
s_psi : 0.07s CPU 0.08s WALL ( 401 calls)
g_psi : 0.08s CPU 0.08s WALL ( 284 calls)
cdiaghg : 0.06s CPU 0.07s WALL ( 375 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.08s WALL ( 401 calls)
General routines
calbec : 0.12s CPU 0.12s WALL ( 609 calls)
fft : 0.11s CPU 0.11s WALL ( 71 calls)
ffts : 0.02s CPU 0.02s WALL ( 16 calls)
fftw : 3.21s CPU 3.24s WALL ( 6306 calls)
interpolate : 0.05s CPU 0.05s WALL ( 16 calls)
davcio : 0.00s CPU 0.04s WALL ( 429 calls)
Hubbard U routines
new_ns : 0.08s CPU 0.09s WALL ( 8 calls)
PWSCF : 6.73s CPU 6.94s WALL
This run was terminated on: 10:57:48 24Oct2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

1373
PWCOND/examples/example03/reference/COatAuwire.cond.out Normal file
View File

File diff suppressed because it is too large Load Diff

411
PWCOND/examples/example03/reference/COatAuwire.scf.out Normal file
View File

@ -0,0 +1,411 @@
Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:59:37
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
Serial version
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
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 481 198643 107943 14943
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 6399.0000 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 76.00
number of Kohn-Sham states= 46
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 1.896000
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 1.896000 )
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 0.527426 )
PseudoPot. # 1 for Au read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/C.pz-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/O.pz-rrkjus.UPF
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 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
Au 11.00 196.96600 Au( 1.00)
C 4.00 12.01070 C ( 1.00)
O 6.00 15.99940 O ( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.2383575 0.0000000 0.9480000 )
2 O tau( 2) = ( 0.3813467 0.0000000 0.9480000 )
3 Au tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
4 Au tau( 4) = ( 0.0000000 0.0000000 0.3160000 )
5 Au tau( 5) = ( 0.0000000 0.0000000 0.6320000 )
6 Au tau( 6) = ( 0.0000000 0.0000000 0.9480000 )
7 Au tau( 7) = ( 0.0000000 0.0000000 1.2640000 )
8 Au tau( 8) = ( 0.0000000 0.0000000 1.5800000 )
number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 1.0000000
k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 1.0000000
Dense grid: 198643 G-vectors FFT dimensions: ( 60, 60, 120)
Smooth grid: 107943 G-vectors FFT dimensions: ( 48, 48, 96)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 9.49 Mb ( 13525, 46)
NL pseudopotentials 19.40 Mb ( 13525, 94)
Each V/rho on FFT grid 6.59 Mb ( 432000)
Each G-vector array 1.52 Mb ( 198643)
G-vector shells 0.08 Mb ( 11097)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 37.97 Mb ( 13525, 184)
Each subspace H/S matrix 0.52 Mb ( 184, 184)
Each <psi_i|beta_j> matrix 0.07 Mb ( 94, 46)
Arrays for rho mixing 52.73 Mb ( 432000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.002638
starting charge 75.99948, renormalised to 76.00000
negative rho (up, down): 0.264E-02 0.000E+00
Starting wfc are 62 randomized atomic wfcs
total cpu time spent up to now is 6.1 secs
per-process dynamical memory: 134.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 0.293E-02 0.000E+00
total cpu time spent up to now is 13.7 secs
total energy = -442.42019469 Ry
Harris-Foulkes estimate = -443.52329811 Ry
estimated scf accuracy < 1.49029136 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.96E-03, avg # of iterations = 3.0
negative rho (up, down): 0.483E-02 0.000E+00
total cpu time spent up to now is 22.4 secs
total energy = -441.33200196 Ry
Harris-Foulkes estimate = -444.95177407 Ry
estimated scf accuracy < 18.51471565 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.96E-03, avg # of iterations = 5.0
negative rho (up, down): 0.597E-02 0.000E+00
total cpu time spent up to now is 30.9 secs
total energy = -443.10855095 Ry
Harris-Foulkes estimate = -443.68443011 Ry
estimated scf accuracy < 1.60689119 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.96E-03, avg # of iterations = 2.0
negative rho (up, down): 0.398E-02 0.000E+00
total cpu time spent up to now is 37.8 secs
total energy = -443.26707150 Ry
Harris-Foulkes estimate = -443.30540038 Ry
estimated scf accuracy < 0.15586045 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.05E-04, avg # of iterations = 4.0
negative rho (up, down): 0.360E-02 0.000E+00
total cpu time spent up to now is 45.6 secs
total energy = -443.26202805 Ry
Harris-Foulkes estimate = -443.28208550 Ry
estimated scf accuracy < 0.05606070 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 7.38E-05, avg # of iterations = 2.0
negative rho (up, down): 0.344E-02 0.000E+00
total cpu time spent up to now is 53.0 secs
total energy = -443.26900323 Ry
Harris-Foulkes estimate = -443.27033580 Ry
estimated scf accuracy < 0.00471925 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.21E-06, avg # of iterations = 4.5
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 60.9 secs
total energy = -443.26946179 Ry
Harris-Foulkes estimate = -443.27010421 Ry
estimated scf accuracy < 0.00220911 Ry
iteration # 8 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.91E-06, avg # of iterations = 1.0
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 67.7 secs
total energy = -443.26973288 Ry
Harris-Foulkes estimate = -443.26977285 Ry
estimated scf accuracy < 0.00023532 Ry
iteration # 9 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.10E-07, avg # of iterations = 2.0
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 75.1 secs
total energy = -443.26973185 Ry
Harris-Foulkes estimate = -443.26977180 Ry
estimated scf accuracy < 0.00011598 Ry
iteration # 10 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 2.0
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 82.5 secs
total energy = -443.26974261 Ry
Harris-Foulkes estimate = -443.26974719 Ry
estimated scf accuracy < 0.00001024 Ry
iteration # 11 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 2.5
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 90.8 secs
total energy = -443.26974371 Ry
Harris-Foulkes estimate = -443.26974831 Ry
estimated scf accuracy < 0.00001076 Ry
iteration # 12 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 2.0
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 98.1 secs
total energy = -443.26974578 Ry
Harris-Foulkes estimate = -443.26974620 Ry
estimated scf accuracy < 0.00000209 Ry
iteration # 13 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.75E-09, avg # of iterations = 1.0
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 104.9 secs
total energy = -443.26974600 Ry
Harris-Foulkes estimate = -443.26974600 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 14 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.51E-11, avg # of iterations = 3.0
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 113.3 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.0659 ( 13525 PWs) bands (ev):
-28.5885 -14.3430 -12.0314 -11.4344 -11.3980 -10.1563 -8.9265 -8.5906
-8.3168 -8.3120 -7.9273 -7.2925 -6.7623 -6.7015 -6.5423 -6.4694
-5.5775 -5.4988 -5.4270 -5.3711 -5.3605 -5.3544 -5.3475 -5.0718
-5.0325 -5.0318 -4.9746 -4.9558 -4.9143 -4.9110 -4.9068 -4.7144
-4.5381 -4.5374 -4.2693 -3.9607 -3.8797 -3.8646 -3.6130 -2.8572
-2.0405 -1.2447 0.1694 0.3895 0.6875 0.8746
k = 0.2500 0.2500 0.1978 ( 13496 PWs) bands (ev):
-28.5884 -14.3429 -12.0311 -11.4334 -11.3975 -10.1101 -8.9443 -8.9124
-8.3167 -8.3107 -7.3655 -7.1412 -6.8412 -6.8031 -6.3563 -6.2663
-6.2342 -5.8096 -5.7223 -5.3807 -5.3692 -5.3493 -5.3377 -5.0443
-5.0345 -5.0297 -4.9261 -4.9097 -4.8877 -4.7716 -4.6643 -4.5386
-4.5370 -4.4800 -4.3779 -4.0872 -3.9806 -3.9792 -3.5447 -2.3001
-2.0293 -1.1693 -0.0695 0.2989 0.4511 0.5448
the Fermi energy is -3.7635 ev
! total energy = -443.26974600 Ry
Harris-Foulkes estimate = -443.26974601 Ry
estimated scf accuracy < 3.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -654.06694916 Ry
hartree contribution = 353.92408106 Ry
xc contribution = -71.57432578 Ry
ewald contribution = -71.55550928 Ry
smearing contrib. (-TS) = 0.00295715 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.01161025 0.00000000 0.00000000
atom 2 type 3 force = 0.01193461 0.00000000 0.00000000
atom 3 type 1 force = -0.00975975 0.00000000 0.00000000
atom 4 type 1 force = 0.00022449 0.00000000 0.00487884
atom 5 type 1 force = 0.00411060 0.00000000 -0.01889423
atom 6 type 1 force = 0.00076521 0.00000000 0.00000000
atom 7 type 1 force = 0.00411060 0.00000000 0.01889423
atom 8 type 1 force = 0.00022449 0.00000000 -0.00487884
Total force = 0.034184 Total SCF correction = 0.000207
Writing output data file Auwire_CO.save
init_run : 5.86s CPU 5.97s WALL ( 1 calls)
electrons : 104.41s CPU 107.18s WALL ( 1 calls)
forces : 3.77s CPU 3.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.09s CPU 2.13s WALL ( 1 calls)
potinit : 0.71s CPU 0.72s WALL ( 1 calls)
Called by electrons:
c_bands : 56.84s CPU 58.54s WALL ( 14 calls)
sum_band : 26.96s CPU 27.57s WALL ( 14 calls)
v_of_rho : 0.68s CPU 0.69s WALL ( 15 calls)
newd : 19.77s CPU 20.20s WALL ( 15 calls)
mix_rho : 0.79s CPU 0.81s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.58s CPU 0.59s WALL ( 60 calls)
cegterg : 54.88s CPU 56.40s WALL ( 28 calls)
Called by *egterg:
h_psi : 43.98s CPU 44.26s WALL ( 104 calls)
s_psi : 2.82s CPU 2.85s WALL ( 104 calls)
g_psi : 0.56s CPU 0.57s WALL ( 74 calls)
cdiaghg : 0.47s CPU 0.47s WALL ( 102 calls)
Called by h_psi:
add_vuspsi : 2.82s CPU 2.84s WALL ( 104 calls)
General routines
calbec : 3.97s CPU 3.99s WALL ( 134 calls)
fft : 1.73s CPU 1.73s WALL ( 133 calls)
ffts : 0.23s CPU 0.23s WALL ( 29 calls)
fftw : 41.82s CPU 42.14s WALL ( 7702 calls)
interpolate : 0.69s CPU 0.70s WALL ( 29 calls)
davcio : 0.00s CPU 0.26s WALL ( 88 calls)
PWSCF : 1m54.27s CPU 1m57.26s WALL
This run was terminated on: 11: 1:34 24Oct2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

1027
PWCOND/examples/example03/reference/COatAuwireU.cond.out Normal file
View File

File diff suppressed because it is too large Load Diff

700
PWCOND/examples/example03/reference/COatAuwireU.scf.out Normal file
View File

@ -0,0 +1,700 @@
Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 11: 5:17
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
Serial version
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
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 481 198643 107943 14943
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 6399.0000 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 76.00
number of Kohn-Sham states= 46
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 1.896000
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 1.896000 )
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 0.527426 )
PseudoPot. # 1 for Au read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/C.pz-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/O.pz-rrkjus.UPF
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 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
Au 11.00 196.96600 Au( 1.00)
C 4.00 12.01070 C ( 1.00)
O 6.00 15.99940 O ( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Au 2 3.0000 0.0000 0.0000 0.0000
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.2383575 0.0000000 0.9480000 )
2 O tau( 2) = ( 0.3813467 0.0000000 0.9480000 )
3 Au tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
4 Au tau( 4) = ( 0.0000000 0.0000000 0.3160000 )
5 Au tau( 5) = ( 0.0000000 0.0000000 0.6320000 )
6 Au tau( 6) = ( 0.0000000 0.0000000 0.9480000 )
7 Au tau( 7) = ( 0.0000000 0.0000000 1.2640000 )
8 Au tau( 8) = ( 0.0000000 0.0000000 1.5800000 )
number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 1.0000000
k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 1.0000000
Dense grid: 198643 G-vectors FFT dimensions: ( 60, 60, 120)
Smooth grid: 107943 G-vectors FFT dimensions: ( 48, 48, 96)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 9.49 Mb ( 13525, 46)
NL pseudopotentials 19.40 Mb ( 13525, 94)
Each V/rho on FFT grid 6.59 Mb ( 432000)
Each G-vector array 1.52 Mb ( 198643)
G-vector shells 0.08 Mb ( 11097)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 37.97 Mb ( 13525, 184)
Each subspace H/S matrix 0.52 Mb ( 184, 184)
Each <psi_i|beta_j> matrix 0.07 Mb ( 94, 46)
Arrays for rho mixing 52.73 Mb ( 432000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.002638
starting charge 75.99948, renormalised to 76.00000
negative rho (up, down): 0.264E-02 0.000E+00
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 3 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 4 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 5 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 6 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 7 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 8 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
N of occupied +U levels = 60.0000000
--- exit write_ns ---
Beta functions used for LDA+U Projector
Starting wfc are 62 randomized atomic wfcs
total cpu time spent up to now is 6.1 secs
per-process dynamical memory: 134.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 3 Tr[ns(na)] = 8.87323
eigenvalues:
0.865 0.891 0.891 0.895 0.895
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.865 0.000 0.000 0.000 0.000
0.000 0.891 0.000 0.000 0.000
0.000 0.000 0.891 0.000 0.000
0.000 0.000 0.000 0.895 0.000
0.000 0.000 0.000 0.000 0.895
atom 4 Tr[ns(na)] = 8.87091
eigenvalues:
0.865 0.890 0.891 0.895 0.895
eigenvectors:
0.998 0.002 0.000 0.000 0.000
0.002 0.998 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.865 -0.001 0.000 0.000 0.000
-0.001 0.890 0.000 0.000 0.000
0.000 0.000 0.891 0.000 0.000
0.000 0.000 0.000 0.895 0.000
0.000 0.000 0.000 0.000 0.895
atom 5 Tr[ns(na)] = 8.85173
eigenvalues:
0.861 0.886 0.889 0.894 0.895
eigenvectors:
0.984 0.015 0.000 0.001 0.000
0.015 0.984 0.000 0.001 0.000
0.000 0.000 1.000 0.000 0.000
0.001 0.001 0.000 0.999 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.862 0.003 0.000 0.001 0.000
0.003 0.886 0.000 0.000 0.000
0.000 0.000 0.889 0.000 0.000
0.001 0.000 0.000 0.894 0.000
0.000 0.000 0.000 0.000 0.895
atom 6 Tr[ns(na)] = 8.22818
eigenvalues:
0.702 0.818 0.823 0.880 0.891
eigenvectors:
0.579 0.000 0.000 0.421 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.421 0.000 0.000 0.579 0.000
0.000 1.000 0.000 0.000 0.000
occupations:
0.777 0.000 0.000 0.088 0.000
0.000 0.823 0.000 0.000 0.000
0.000 0.000 0.891 0.000 0.000
0.088 0.000 0.000 0.805 0.000
0.000 0.000 0.000 0.000 0.818
atom 7 Tr[ns(na)] = 8.85173
eigenvalues:
0.861 0.886 0.889 0.894 0.895
eigenvectors:
0.984 0.015 0.000 0.001 0.000
0.015 0.984 0.000 0.001 0.000
0.000 0.000 1.000 0.000 0.000
0.001 0.001 0.000 0.999 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.862 -0.003 0.000 0.001 0.000
-0.003 0.886 0.000 0.000 0.000
0.000 0.000 0.889 0.000 0.000
0.001 0.000 0.000 0.894 0.000
0.000 0.000 0.000 0.000 0.895
atom 8 Tr[ns(na)] = 8.87091
eigenvalues:
0.865 0.890 0.891 0.895 0.895
eigenvectors:
0.998 0.002 0.000 0.000 0.000
0.002 0.998 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.865 0.001 0.000 0.000 0.000
0.001 0.890 0.000 0.000 0.000
0.000 0.000 0.891 0.000 0.000
0.000 0.000 0.000 0.895 0.000
0.000 0.000 0.000 0.000 0.895
N of occupied +U levels = 52.5466742
--- exit write_ns ---
negative rho (up, down): 0.321E-02 0.000E+00
total cpu time spent up to now is 13.9 secs
total energy = -441.86439275 Ry
Harris-Foulkes estimate = -442.48834370 Ry
estimated scf accuracy < 1.01547967 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.34E-03, avg # of iterations = 4.0
negative rho (up, down): 0.464E-02 0.000E+00
total cpu time spent up to now is 22.7 secs
total energy = -440.94506860 Ry
Harris-Foulkes estimate = -443.36445194 Ry
estimated scf accuracy < 12.25644725 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.34E-03, avg # of iterations = 5.5
negative rho (up, down): 0.499E-02 0.000E+00
total cpu time spent up to now is 31.2 secs
total energy = -442.30896771 Ry
Harris-Foulkes estimate = -442.59305282 Ry
estimated scf accuracy < 0.77992648 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.03E-03, avg # of iterations = 2.0
negative rho (up, down): 0.373E-02 0.000E+00
total cpu time spent up to now is 38.4 secs
total energy = -442.39106779 Ry
Harris-Foulkes estimate = -442.41081755 Ry
estimated scf accuracy < 0.09347070 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.23E-04, avg # of iterations = 4.0
negative rho (up, down): 0.358E-02 0.000E+00
total cpu time spent up to now is 46.1 secs
total energy = -442.39003022 Ry
Harris-Foulkes estimate = -442.39962737 Ry
estimated scf accuracy < 0.03863254 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 5.08E-05, avg # of iterations = 2.0
negative rho (up, down): 0.352E-02 0.000E+00
total cpu time spent up to now is 53.1 secs
total energy = -442.39233627 Ry
Harris-Foulkes estimate = -442.39374459 Ry
estimated scf accuracy < 0.00475256 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.25E-06, avg # of iterations = 4.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 61.0 secs
total energy = -442.39290022 Ry
Harris-Foulkes estimate = -442.39305435 Ry
estimated scf accuracy < 0.00081995 Ry
iteration # 8 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.08E-06, avg # of iterations = 3.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 68.2 secs
total energy = -442.39297117 Ry
Harris-Foulkes estimate = -442.39302929 Ry
estimated scf accuracy < 0.00018681 Ry
iteration # 9 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.46E-07, avg # of iterations = 2.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 75.8 secs
total energy = -442.39300535 Ry
Harris-Foulkes estimate = -442.39301014 Ry
estimated scf accuracy < 0.00002583 Ry
iteration # 10 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 2.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 83.0 secs
total energy = -442.39300957 Ry
Harris-Foulkes estimate = -442.39301010 Ry
estimated scf accuracy < 0.00000307 Ry
iteration # 11 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.04E-09, avg # of iterations = 2.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 90.5 secs
total energy = -442.39301007 Ry
Harris-Foulkes estimate = -442.39301007 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 12 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.75E-10, avg # of iterations = 2.5
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 98.9 secs
total energy = -442.39301010 Ry
Harris-Foulkes estimate = -442.39301010 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 13 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.65E-11, avg # of iterations = 2.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 106.7 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 3 Tr[ns(na)] = 8.69622
eigenvalues:
0.851 0.867 0.870 0.880 0.880
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.851 0.000 0.000 0.000 0.000
0.000 0.867 0.000 0.000 0.000
0.000 0.000 0.870 0.000 0.000
0.000 0.000 0.000 0.880 0.000
0.000 0.000 0.000 0.000 0.880
atom 4 Tr[ns(na)] = 8.70222
eigenvalues:
0.849 0.868 0.871 0.882 0.882
eigenvectors:
0.974 0.026 0.000 0.000 0.000
0.026 0.973 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.849 0.003 0.000 0.000 0.000
0.003 0.867 0.000 0.000 0.000
0.000 0.000 0.871 0.000 0.000
0.000 0.000 0.000 0.882 0.000
0.000 0.000 0.000 0.000 0.882
atom 5 Tr[ns(na)] = 8.65030
eigenvalues:
0.846 0.859 0.865 0.877 0.878
eigenvectors:
0.908 0.091 0.000 0.002 0.000
0.089 0.907 0.000 0.005 0.000
0.000 0.000 0.995 0.000 0.005
0.003 0.003 0.000 0.994 0.000
0.000 0.000 0.005 0.000 0.995
occupations:
0.847 -0.004 0.000 0.001 0.000
-0.004 0.858 0.000 0.001 0.000
0.000 0.000 0.865 0.000 0.001
0.001 0.001 0.000 0.877 0.000
0.000 0.000 0.001 0.000 0.878
atom 6 Tr[ns(na)] = 8.47589
eigenvalues:
0.803 0.840 0.846 0.870 0.879
eigenvectors:
0.576 0.000 0.000 0.424 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.424 0.000 0.000 0.576 0.000
0.000 1.000 0.000 0.000 0.000
occupations:
0.832 0.000 0.000 0.033 0.000
0.000 0.846 0.000 0.000 0.000
0.000 0.000 0.879 0.000 0.000
0.033 0.000 0.000 0.842 0.000
0.000 0.000 0.000 0.000 0.840
atom 7 Tr[ns(na)] = 8.65030
eigenvalues:
0.846 0.859 0.865 0.877 0.878
eigenvectors:
0.908 0.091 0.000 0.002 0.000
0.089 0.907 0.000 0.005 0.000
0.000 0.000 0.995 0.000 0.005
0.003 0.003 0.000 0.994 0.000
0.000 0.000 0.005 0.000 0.995
occupations:
0.847 0.004 0.000 0.001 0.000
0.004 0.858 0.000 -0.001 0.000
0.000 0.000 0.865 0.000 -0.001
0.001 -0.001 0.000 0.877 0.000
0.000 0.000 -0.001 0.000 0.878
atom 8 Tr[ns(na)] = 8.70222
eigenvalues:
0.849 0.868 0.871 0.882 0.882
eigenvectors:
0.974 0.026 0.000 0.000 0.000
0.026 0.973 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.849 -0.003 0.000 0.000 0.000
-0.003 0.867 0.000 0.000 0.000
0.000 0.000 0.871 0.000 0.000
0.000 0.000 0.000 0.882 0.000
0.000 0.000 0.000 0.000 0.882
N of occupied +U levels = 51.8771518
--- exit write_ns ---
k = 0.2500 0.2500 0.0659 ( 13525 PWs) bands (ev):
-28.5820 -14.3437 -12.0787 -11.4700 -11.4240 -10.4289 -9.3212 -8.8962
-8.8721 -8.7574 -8.2171 -7.6570 -7.2652 -7.2525 -7.0149 -6.9992
-6.0280 -5.9563 -5.9544 -5.9525 -5.9421 -5.9379 -5.8721 -5.6581
-5.6568 -5.5630 -5.5621 -5.4955 -5.4530 -5.2740 -5.1831 -5.1830
-4.9075 -4.7676 -4.4872 -4.4698 -4.4416 -3.9376 -3.4208 -2.6168
-2.0088 -1.1303 0.2730 0.5143 0.8653 0.9595
k = 0.2500 0.2500 0.1978 ( 13496 PWs) bands (ev):
-28.5819 -14.3437 -12.0783 -11.4691 -11.4234 -10.3834 -9.3205 -9.1996
-8.8949 -8.7573 -7.7958 -7.4282 -7.3474 -7.3047 -6.8325 -6.7784
-6.5979 -6.2559 -6.2369 -5.9630 -5.9616 -5.9313 -5.9286 -5.6629
-5.6617 -5.5595 -5.5583 -5.2704 -5.2167 -5.1832 -5.1829 -5.0520
-4.9761 -4.6526 -4.5564 -4.5011 -4.4628 -4.1441 -3.4784 -2.1102
-2.0025 -0.9656 0.1046 0.3956 0.5741 0.6360
the Fermi energy is -3.5762 ev
! total energy = -442.39301010 Ry
Harris-Foulkes estimate = -442.39301010 Ry
estimated scf accuracy < 5.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -655.66215631 Ry
hartree contribution = 355.88230517 Ry
xc contribution = -71.83064257 Ry
ewald contribution = -71.55550928 Ry
Hubbard energy = 0.77233314 Ry
smearing contrib. (-TS) = 0.00065975 Ry
convergence has been achieved in 13 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.01272806 0.00000000 0.00000000
atom 2 type 3 force = 0.00859197 0.00000000 0.00000000
atom 3 type 1 force = -0.00232688 0.00000000 0.00000000
atom 4 type 1 force = -0.00328607 0.00000000 0.00347730
atom 5 type 1 force = 0.00285130 0.00000000 -0.01736199
atom 6 type 1 force = -0.01812360 0.00000000 0.00000000
atom 7 type 1 force = 0.00285130 0.00000000 0.01736199
atom 8 type 1 force = -0.00328607 0.00000000 -0.00347730
Total force = 0.035137 Total SCF correction = 0.000243
Writing output data file AuwireU_CO.save
init_run : 5.83s CPU 5.94s WALL ( 1 calls)
electrons : 98.18s CPU 100.61s WALL ( 1 calls)
forces : 3.80s CPU 3.85s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.08s CPU 2.12s WALL ( 1 calls)
potinit : 0.70s CPU 0.72s WALL ( 1 calls)
Called by electrons:
c_bands : 52.84s CPU 54.30s WALL ( 13 calls)
sum_band : 26.20s CPU 26.74s WALL ( 13 calls)
v_of_rho : 0.63s CPU 0.64s WALL ( 14 calls)
newd : 18.48s CPU 18.86s WALL ( 14 calls)
mix_rho : 0.72s CPU 0.73s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.79s CPU 0.80s WALL ( 82 calls)
cegterg : 51.01s CPU 52.31s WALL ( 26 calls)
Called by *egterg:
h_psi : 40.93s CPU 41.10s WALL ( 104 calls)
s_psi : 2.64s CPU 2.66s WALL ( 104 calls)
g_psi : 0.52s CPU 0.53s WALL ( 76 calls)
cdiaghg : 0.48s CPU 0.47s WALL ( 102 calls)
Called by h_psi:
add_vuspsi : 2.65s CPU 2.65s WALL ( 104 calls)
General routines
calbec : 4.71s CPU 4.73s WALL ( 158 calls)
fft : 1.61s CPU 1.61s WALL ( 124 calls)
ffts : 0.21s CPU 0.21s WALL ( 27 calls)
fftw : 38.93s CPU 39.07s WALL ( 7186 calls)
interpolate : 0.64s CPU 0.65s WALL ( 27 calls)
davcio : 0.00s CPU 0.30s WALL ( 108 calls)
Hubbard U routines
new_ns : 1.27s CPU 1.34s WALL ( 13 calls)
PWSCF : 1m48.02s CPU 1m50.68s WALL
This run was terminated on: 11: 7: 7 24Oct2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

2
PWCOND/examples/example03/reference/bands.Auwire.co_im Normal file
View File

@ -0,0 +1,2 @@
# Im(k), E-Ef
# k-point 1

2
PWCOND/examples/example03/reference/bands.Auwire.co_re Normal file
View File

@ -0,0 +1,2 @@
# Re(k), E-Ef
# k-point 1

4808
PWCOND/examples/example03/reference/bands.Auwire.im Normal file
View File

File diff suppressed because it is too large Load Diff

564
PWCOND/examples/example03/reference/bands.Auwire.re Normal file
View File

@ -0,0 +1,564 @@
# Re(k), E-Ef
# k-point 1
0.3432 1.0000
-0.3432 1.0000
0.3409 0.9500
-0.3409 0.9500
0.3386 0.9000
-0.3386 0.9000
0.3362 0.8500
-0.3362 0.8500
0.3338 0.8000
-0.3338 0.8000
0.3313 0.7500
-0.3313 0.7500
0.3287 0.7000
-0.3287 0.7000
0.3261 0.6500
-0.3261 0.6500
0.3233 0.6000
-0.3233 0.6000
0.3206 0.5500
-0.3206 0.5500
0.3177 0.5000
-0.3177 0.5000
0.3147 0.4500
-0.3147 0.4500
0.3116 0.4000
-0.3116 0.4000
0.3084 0.3500
-0.3084 0.3500
0.3051 0.3000
-0.3051 0.3000
0.3016 0.2500
-0.3016 0.2500
0.2980 0.2000
-0.2980 0.2000
0.2942 0.1500
-0.2942 0.1500
0.2902 0.1000
-0.2902 0.1000
-0.0284 0.0500
0.0284 0.0500
-0.0284 0.0500
0.0284 0.0500
0.2861 0.0500
-0.2861 0.0500
-0.0419 0.0000
0.0419 0.0000
-0.0419 0.0000
0.0419 0.0000
0.2817 0.0000
-0.2817 0.0000
-0.0522 -0.0500
0.0522 -0.0500
-0.0522 -0.0500
0.0522 -0.0500
0.2771 -0.0500
-0.2771 -0.0500
-0.0610 -0.1000
0.0610 -0.1000
-0.0610 -0.1000
0.0610 -0.1000
0.2723 -0.1000
-0.2723 -0.1000
0.4679 -0.1000
-0.4679 -0.1000
-0.0689 -0.1500
0.0689 -0.1500
-0.0689 -0.1500
0.0689 -0.1500
0.2672 -0.1500
-0.2672 -0.1500
0.4466 -0.1500
-0.4466 -0.1500
-0.0762 -0.2000
0.0762 -0.2000
-0.0762 -0.2000
0.0762 -0.2000
0.2619 -0.2000
-0.2619 -0.2000
0.4318 -0.2000
-0.4318 -0.2000
-0.0829 -0.2500
0.0829 -0.2500
-0.0829 -0.2500
0.0829 -0.2500
0.2563 -0.2500
-0.2563 -0.2500
0.4199 -0.2500
-0.4199 -0.2500
-0.0894 -0.3000
0.0894 -0.3000
-0.0894 -0.3000
0.0894 -0.3000
0.2504 -0.3000
-0.2504 -0.3000
0.4098 -0.3000
-0.4098 -0.3000
-0.0955 -0.3500
0.0955 -0.3500
-0.0955 -0.3500
0.0955 -0.3500
0.2442 -0.3500
-0.2442 -0.3500
0.4009 -0.3500
-0.4009 -0.3500
-0.1015 -0.4000
0.1015 -0.4000
-0.1015 -0.4000
0.1015 -0.4000
0.2377 -0.4000
-0.2377 -0.4000
0.3929 -0.4000
-0.3929 -0.4000
-0.1072 -0.4500
0.1072 -0.4500
-0.1072 -0.4500
0.1072 -0.4500
0.2309 -0.4500
-0.2309 -0.4500
0.3857 -0.4500
-0.3857 -0.4500
-0.1128 -0.5000
0.1128 -0.5000
-0.1128 -0.5000
0.1128 -0.5000
0.2237 -0.5000
-0.2237 -0.5000
0.3791 -0.5000
-0.3791 -0.5000
-0.1182 -0.5500
0.1182 -0.5500
-0.1182 -0.5500
0.1182 -0.5500
0.2162 -0.5500
-0.2162 -0.5500
0.3730 -0.5500
-0.3730 -0.5500
-0.1236 -0.6000
0.1236 -0.6000
-0.1236 -0.6000
0.1236 -0.6000
0.2083 -0.6000
-0.2083 -0.6000
0.3674 -0.6000
-0.3674 -0.6000
-0.1288 -0.6500
0.1288 -0.6500
-0.1288 -0.6500
0.1288 -0.6500
0.2000 -0.6500
-0.2000 -0.6500
0.3621 -0.6500
-0.3621 -0.6500
-0.1340 -0.7000
0.1340 -0.7000
-0.1340 -0.7000
0.1340 -0.7000
0.1912 -0.7000
-0.1912 -0.7000
0.3572 -0.7000
-0.3572 -0.7000
-0.1391 -0.7500
0.1391 -0.7500
-0.1391 -0.7500
0.1391 -0.7500
0.1820 -0.7500
-0.1820 -0.7500
0.3526 -0.7500
-0.3526 -0.7500
-0.1442 -0.8000
0.1442 -0.8000
-0.1442 -0.8000
0.1442 -0.8000
0.1722 -0.8000
-0.1722 -0.8000
0.3482 -0.8000
-0.3482 -0.8000
-0.1492 -0.8500
0.1492 -0.8500
-0.1492 -0.8500
0.1492 -0.8500
0.1618 -0.8500
-0.1618 -0.8500
0.3440 -0.8500
-0.3440 -0.8500
0.4703 -0.8500
-0.4703 -0.8500
0.4713 -0.8500
-0.4713 -0.8500
0.1506 -0.9000
-0.1506 -0.9000
-0.1541 -0.9000
0.1541 -0.9000
-0.1541 -0.9000
0.1541 -0.9000
0.3401 -0.9000
-0.3401 -0.9000
0.4091 -0.9000
-0.4091 -0.9000
0.4094 -0.9000
-0.4094 -0.9000
0.1386 -0.9500
-0.1386 -0.9500
-0.1590 -0.9500
0.1590 -0.9500
-0.1590 -0.9500
0.1590 -0.9500
0.3363 -0.9500
-0.3363 -0.9500
0.3731 -0.9500
-0.3731 -0.9500
0.3733 -0.9500
-0.3733 -0.9500
0.1254 -1.0000
-0.1254 -1.0000
-0.1639 -1.0000
0.1639 -1.0000
-0.1639 -1.0000
0.1639 -1.0000
0.3327 -1.0000
-0.3327 -1.0000
0.3436 -1.0000
-0.3436 -1.0000
0.3437 -1.0000
-0.3437 -1.0000
0.1107 -1.0500
-0.1107 -1.0500
-0.1688 -1.0500
0.1688 -1.0500
-0.1688 -1.0500
0.1688 -1.0500
0.3172 -1.0500
-0.3172 -1.0500
0.3173 -1.0500
-0.3173 -1.0500
0.3293 -1.0500
-0.3293 -1.0500
0.0937 -1.1000
-0.0937 -1.1000
-0.1737 -1.1000
0.1737 -1.1000
-0.1737 -1.1000
0.1737 -1.1000
0.2924 -1.1000
-0.2924 -1.1000
0.2924 -1.1000
-0.2924 -1.1000
0.3259 -1.1000
-0.3259 -1.1000
0.0730 -1.1500
-0.0730 -1.1500
-0.1785 -1.1500
0.1785 -1.1500
-0.1785 -1.1500
0.1785 -1.1500
0.2684 -1.1500
-0.2684 -1.1500
0.2684 -1.1500
-0.2684 -1.1500
0.3227 -1.1500
-0.3227 -1.1500
0.0435 -1.2000
-0.0435 -1.2000
-0.1834 -1.2000
0.1834 -1.2000
-0.1834 -1.2000
0.1834 -1.2000
0.2446 -1.2000
-0.2446 -1.2000
0.2446 -1.2000
-0.2446 -1.2000
0.3196 -1.2000
-0.3196 -1.2000
-0.1882 -1.2500
0.1882 -1.2500
-0.1882 -1.2500
0.1882 -1.2500
0.2204 -1.2500
-0.2204 -1.2500
0.2205 -1.2500
-0.2205 -1.2500
0.3165 -1.2500
-0.3165 -1.2500
-0.1931 -1.3000
0.1931 -1.3000
-0.1931 -1.3000
0.1931 -1.3000
0.1953 -1.3000
-0.1953 -1.3000
0.1955 -1.3000
-0.1955 -1.3000
0.3136 -1.3000
-0.3136 -1.3000
0.1685 -1.3500
-0.1685 -1.3500
0.1687 -1.3500
-0.1687 -1.3500
-0.1979 -1.3500
0.1979 -1.3500
-0.1979 -1.3500
0.1979 -1.3500
0.3107 -1.3500
-0.3107 -1.3500
0.1384 -1.4000
-0.1384 -1.4000
0.1387 -1.4000
-0.1387 -1.4000
-0.2028 -1.4000
0.2028 -1.4000
-0.2028 -1.4000
0.2028 -1.4000
0.3079 -1.4000
-0.3079 -1.4000
0.1021 -1.4500
-0.1021 -1.4500
0.1026 -1.4500
-0.1026 -1.4500
-0.2077 -1.4500
0.2077 -1.4500
-0.2077 -1.4500
0.2077 -1.4500
0.3051 -1.4500
-0.3051 -1.4500
0.0458 -1.5000
-0.0458 -1.5000
0.0471 -1.5000
-0.0471 -1.5000
-0.2126 -1.5000
0.2126 -1.5000
-0.2126 -1.5000
0.2126 -1.5000
0.3024 -1.5000
-0.3024 -1.5000
-0.2175 -1.5500
0.2175 -1.5500
-0.2175 -1.5500
0.2175 -1.5500
0.2997 -1.5500
-0.2997 -1.5500
-0.2225 -1.6000
0.2225 -1.6000
-0.2225 -1.6000
0.2225 -1.6000
0.2971 -1.6000
-0.2971 -1.6000
-0.2275 -1.6500
0.2275 -1.6500
-0.2275 -1.6500
0.2275 -1.6500
0.2945 -1.6500
-0.2945 -1.6500
-0.2325 -1.7000
0.2325 -1.7000
-0.2325 -1.7000
0.2325 -1.7000
0.2919 -1.7000
-0.2919 -1.7000
-0.2376 -1.7500
0.2376 -1.7500
-0.2376 -1.7500
0.2376 -1.7500
0.2894 -1.7500
-0.2894 -1.7500
-0.2427 -1.8000
0.2427 -1.8000
-0.2427 -1.8000
0.2427 -1.8000
0.2869 -1.8000
-0.2869 -1.8000
-0.2479 -1.8500
0.2479 -1.8500
-0.2479 -1.8500
0.2479 -1.8500
0.2844 -1.8500
-0.2844 -1.8500
-0.2531 -1.9000
0.2531 -1.9000
-0.2531 -1.9000
0.2531 -1.9000
0.2820 -1.9000
-0.2820 -1.9000
-0.2584 -1.9500
0.2584 -1.9500
-0.2584 -1.9500
0.2584 -1.9500
0.2795 -1.9500
-0.2795 -1.9500
-0.2637 -2.0000
0.2637 -2.0000
-0.2637 -2.0000
0.2637 -2.0000
0.2771 -2.0000
-0.2771 -2.0000
-0.2692 -2.0500
0.2692 -2.0500
-0.2692 -2.0500
0.2692 -2.0500
0.2747 -2.0500
-0.2747 -2.0500
0.2723 -2.1000
-0.2723 -2.1000
-0.2747 -2.1000
0.2747 -2.1000
-0.2747 -2.1000
0.2747 -2.1000
0.2699 -2.1500
-0.2699 -2.1500
-0.2803 -2.1500
0.2803 -2.1500
-0.2803 -2.1500
0.2803 -2.1500
0.2675 -2.2000
-0.2675 -2.2000
-0.2860 -2.2000
0.2860 -2.2000
-0.2860 -2.2000
0.2860 -2.2000
0.2651 -2.2500
-0.2651 -2.2500
-0.2918 -2.2500
0.2918 -2.2500
-0.2918 -2.2500
0.2918 -2.2500
0.2627 -2.3000
-0.2627 -2.3000
-0.2977 -2.3000
0.2977 -2.3000
-0.2977 -2.3000
0.2977 -2.3000
0.2603 -2.3500
-0.2603 -2.3500
-0.3038 -2.3500
0.3038 -2.3500
-0.3038 -2.3500
0.3038 -2.3500
0.2579 -2.4000
-0.2579 -2.4000
-0.3100 -2.4000
0.3100 -2.4000
-0.3100 -2.4000
0.3100 -2.4000
0.2556 -2.4500
-0.2556 -2.4500
-0.3163 -2.4500
0.3163 -2.4500
-0.3163 -2.4500
0.3163 -2.4500
0.2532 -2.5000
-0.2532 -2.5000
-0.3229 -2.5000
0.3229 -2.5000
-0.3229 -2.5000
0.3229 -2.5000
0.2508 -2.5500
-0.2508 -2.5500
-0.3296 -2.5500
0.3296 -2.5500
-0.3296 -2.5500
0.3296 -2.5500
0.2484 -2.6000
-0.2484 -2.6000
-0.3366 -2.6000
0.3366 -2.6000
-0.3366 -2.6000
0.3366 -2.6000
0.2460 -2.6500
-0.2460 -2.6500
-0.3439 -2.6500
0.3439 -2.6500
-0.3439 -2.6500
0.3439 -2.6500
0.2436 -2.7000
-0.2436 -2.7000
-0.3514 -2.7000
0.3514 -2.7000
-0.3514 -2.7000
0.3514 -2.7000
0.2412 -2.7500
-0.2412 -2.7500
-0.3593 -2.7500
0.3593 -2.7500
-0.3593 -2.7500
0.3593 -2.7500
0.2388 -2.8000
-0.2388 -2.8000
-0.3676 -2.8000
0.3676 -2.8000
-0.3676 -2.8000
0.3676 -2.8000
0.2364 -2.8500
-0.2364 -2.8500
-0.3764 -2.8500
0.3764 -2.8500
-0.3764 -2.8500
0.3764 -2.8500
0.2340 -2.9000
-0.2340 -2.9000
-0.3858 -2.9000
0.3858 -2.9000
-0.3858 -2.9000
0.3858 -2.9000
0.2316 -2.9500
-0.2316 -2.9500
-0.3960 -2.9500
0.3960 -2.9500
-0.3960 -2.9500
0.3960 -2.9500
0.2291 -3.0000
-0.2291 -3.0000
-0.4073 -3.0000
0.4073 -3.0000
-0.4073 -3.0000
0.4073 -3.0000
0.2267 -3.0500
-0.2267 -3.0500
-0.4200 -3.0500
0.4200 -3.0500
-0.4200 -3.0500
0.4200 -3.0500
0.2242 -3.1000
-0.2242 -3.1000
-0.4352 -3.1000
0.4352 -3.1000
-0.4352 -3.1000
0.4352 -3.1000
0.2217 -3.1500
-0.2217 -3.1500
-0.4550 -3.1500
0.4550 -3.1500
-0.4550 -3.1500
0.4550 -3.1500
0.2192 -3.2000
-0.2192 -3.2000
0.2167 -3.2500
-0.2167 -3.2500
0.2141 -3.3000
-0.2141 -3.3000
0.2116 -3.3500
-0.2116 -3.3500
0.2090 -3.4000
-0.2090 -3.4000
0.2064 -3.4500
-0.2064 -3.4500
0.2038 -3.5000
-0.2038 -3.5000
0.2012 -3.5500
-0.2012 -3.5500
0.1985 -3.6000
-0.1985 -3.6000
0.1958 -3.6500
-0.1958 -3.6500
0.1931 -3.7000
-0.1931 -3.7000
0.1904 -3.7500
-0.1904 -3.7500
0.1876 -3.8000
-0.1876 -3.8000
0.1848 -3.8500
-0.1848 -3.8500
0.1820 -3.9000
-0.1820 -3.9000
0.1791 -3.9500
-0.1791 -3.9500

2
PWCOND/examples/example03/reference/bandsU.Auwire.co_im Normal file
View File

@ -0,0 +1,2 @@
# Im(k), E-Ef
# k-point 1

2
PWCOND/examples/example03/reference/bandsU.Auwire.co_re Normal file
View File

@ -0,0 +1,2 @@
# Re(k), E-Ef
# k-point 1

4802
PWCOND/examples/example03/reference/bandsU.Auwire.im Normal file
View File

File diff suppressed because it is too large Load Diff

554
PWCOND/examples/example03/reference/bandsU.Auwire.re Normal file
View File

@ -0,0 +1,554 @@
# Re(k), E-Ef
# k-point 1
0.3181 1.0000
-0.3181 1.0000
0.3154 0.9500
-0.3154 0.9500
0.3125 0.9000
-0.3125 0.9000
0.3097 0.8500
-0.3097 0.8500
0.3067 0.8000
-0.3067 0.8000
0.3037 0.7500
-0.3037 0.7500
0.3005 0.7000
-0.3005 0.7000
0.2973 0.6500
-0.2973 0.6500
0.2939 0.6000
-0.2939 0.6000
0.2905 0.5500
-0.2905 0.5500
0.2869 0.5000
-0.2869 0.5000
0.2832 0.4500
-0.2832 0.4500
0.2794 0.4000
-0.2794 0.4000
0.2754 0.3500
-0.2754 0.3500
0.2713 0.3000
-0.2713 0.3000
0.2669 0.2500
-0.2669 0.2500
0.2625 0.2000
-0.2625 0.2000
0.2578 0.1500
-0.2578 0.1500
0.2529 0.1000
-0.2529 0.1000
0.2478 0.0500
-0.2478 0.0500
0.2425 0.0000
-0.2425 0.0000
0.2369 -0.0500
-0.2369 -0.0500
0.2311 -0.1000
-0.2311 -0.1000
0.4877 -0.1000
-0.4877 -0.1000
-0.0148 -0.1500
0.0148 -0.1500
-0.0148 -0.1500
0.0148 -0.1500
0.2250 -0.1500
-0.2250 -0.1500
0.4574 -0.1500
-0.4574 -0.1500
-0.0346 -0.2000
0.0346 -0.2000
-0.0346 -0.2000
0.0346 -0.2000
0.2187 -0.2000
-0.2187 -0.2000
0.4413 -0.2000
-0.4413 -0.2000
-0.0470 -0.2500
0.0470 -0.2500
-0.0470 -0.2500
0.0470 -0.2500
0.2120 -0.2500
-0.2120 -0.2500
0.4289 -0.2500
-0.4289 -0.2500
-0.0569 -0.3000
0.0569 -0.3000
-0.0569 -0.3000
0.0569 -0.3000
0.2050 -0.3000
-0.2050 -0.3000
0.4185 -0.3000
-0.4185 -0.3000
-0.0655 -0.3500
0.0655 -0.3500
-0.0655 -0.3500
0.0655 -0.3500
0.1976 -0.3500
-0.1976 -0.3500
0.4094 -0.3500
-0.4094 -0.3500
-0.0733 -0.4000
0.0733 -0.4000
-0.0733 -0.4000
0.0733 -0.4000
0.1898 -0.4000
-0.1898 -0.4000
0.4013 -0.4000
-0.4013 -0.4000
-0.0805 -0.4500
0.0805 -0.4500
-0.0805 -0.4500
0.0805 -0.4500
0.1816 -0.4500
-0.1816 -0.4500
0.3940 -0.4500
-0.3940 -0.4500
-0.0873 -0.5000
0.0873 -0.5000
-0.0873 -0.5000
0.0873 -0.5000
0.1729 -0.5000
-0.1729 -0.5000
0.3872 -0.5000
-0.3872 -0.5000
-0.0937 -0.5500
0.0937 -0.5500
-0.0937 -0.5500
0.0937 -0.5500
0.1637 -0.5500
-0.1637 -0.5500
0.3810 -0.5500
-0.3810 -0.5500
-0.0999 -0.6000
0.0999 -0.6000
-0.0999 -0.6000
0.0999 -0.6000
0.1538 -0.6000
-0.1538 -0.6000
0.3751 -0.6000
-0.3751 -0.6000
-0.1058 -0.6500
0.1058 -0.6500
-0.1058 -0.6500
0.1058 -0.6500
0.1432 -0.6500
-0.1432 -0.6500
0.3697 -0.6500
-0.3697 -0.6500
-0.1116 -0.7000
0.1116 -0.7000
-0.1116 -0.7000
0.1116 -0.7000
0.1316 -0.7000
-0.1316 -0.7000
0.3645 -0.7000
-0.3645 -0.7000
-0.1172 -0.7500
0.1172 -0.7500
-0.1172 -0.7500
0.1172 -0.7500
0.1189 -0.7500
-0.1189 -0.7500
0.3596 -0.7500
-0.3596 -0.7500
0.1046 -0.8000
-0.1046 -0.8000
-0.1227 -0.8000
0.1227 -0.8000
-0.1227 -0.8000
0.1227 -0.8000
0.3550 -0.8000
-0.3550 -0.8000
0.0879 -0.8500
-0.0879 -0.8500
-0.1280 -0.8500
0.1280 -0.8500
-0.1280 -0.8500
0.1280 -0.8500
0.3505 -0.8500
-0.3505 -0.8500
0.0672 -0.9000
-0.0672 -0.9000
-0.1333 -0.9000
0.1333 -0.9000
-0.1333 -0.9000
0.1333 -0.9000
0.3463 -0.9000
-0.3463 -0.9000
0.0362 -0.9500
-0.0362 -0.9500
-0.1385 -0.9500
0.1385 -0.9500
-0.1385 -0.9500
0.1385 -0.9500
0.3423 -0.9500
-0.3423 -0.9500
-0.1436 -1.0000
0.1436 -1.0000
-0.1436 -1.0000
0.1436 -1.0000
0.3384 -1.0000
-0.3384 -1.0000
-0.1487 -1.0500
0.1487 -1.0500
-0.1487 -1.0500
0.1487 -1.0500
0.3346 -1.0500
-0.3346 -1.0500
-0.1537 -1.1000
0.1537 -1.1000
-0.1537 -1.1000
0.1537 -1.1000
0.3309 -1.1000
-0.3309 -1.1000
-0.1587 -1.1500
0.1587 -1.1500
-0.1587 -1.1500
0.1587 -1.1500
0.3274 -1.1500
-0.3274 -1.1500
-0.1636 -1.2000
0.1636 -1.2000
-0.1636 -1.2000
0.1636 -1.2000
0.3240 -1.2000
-0.3240 -1.2000
0.4571 -1.2000
-0.4571 -1.2000
0.4600 -1.2000
-0.4600 -1.2000
-0.1685 -1.2500
0.1685 -1.2500
-0.1685 -1.2500
0.1685 -1.2500
0.3207 -1.2500
-0.3207 -1.2500
0.4022 -1.2500
-0.4022 -1.2500
0.4035 -1.2500
-0.4035 -1.2500
-0.1734 -1.3000
0.1734 -1.3000
-0.1734 -1.3000
0.1734 -1.3000
0.3174 -1.3000
-0.3174 -1.3000
0.3667 -1.3000
-0.3667 -1.3000
0.3676 -1.3000
-0.3676 -1.3000
-0.1783 -1.3500
0.1783 -1.3500
-0.1783 -1.3500
0.1783 -1.3500
0.3143 -1.3500
-0.3143 -1.3500
0.3370 -1.3500
-0.3370 -1.3500
0.3378 -1.3500
-0.3378 -1.3500
-0.1832 -1.4000
0.1832 -1.4000
-0.1832 -1.4000
0.1832 -1.4000
0.3102 -1.4000
-0.3102 -1.4000
0.3109 -1.4000
-0.3109 -1.4000
0.3112 -1.4000
-0.3112 -1.4000
-0.1881 -1.4500
0.1881 -1.4500
-0.1881 -1.4500
0.1881 -1.4500
0.2848 -1.4500
-0.2848 -1.4500
0.2855 -1.4500
-0.2855 -1.4500
0.3081 -1.4500
-0.3081 -1.4500
-0.1929 -1.5000
0.1929 -1.5000
-0.1929 -1.5000
0.1929 -1.5000
0.2602 -1.5000
-0.2602 -1.5000
0.2608 -1.5000
-0.2608 -1.5000
0.3052 -1.5000
-0.3052 -1.5000
-0.1978 -1.5500
0.1978 -1.5500
-0.1978 -1.5500
0.1978 -1.5500
0.2355 -1.5500
-0.2355 -1.5500
0.2361 -1.5500
-0.2361 -1.5500
0.3022 -1.5500
-0.3022 -1.5500
-0.2027 -1.6000
0.2027 -1.6000
-0.2027 -1.6000
0.2027 -1.6000
0.2103 -1.6000
-0.2103 -1.6000
0.2109 -1.6000
-0.2109 -1.6000
0.2994 -1.6000
-0.2994 -1.6000
0.1837 -1.6500
-0.1837 -1.6500
0.1843 -1.6500
-0.1843 -1.6500
-0.2075 -1.6500
0.2075 -1.6500
-0.2075 -1.6500
0.2075 -1.6500
0.2965 -1.6500
-0.2965 -1.6500
0.1548 -1.7000
-0.1548 -1.7000
0.1554 -1.7000
-0.1554 -1.7000
-0.2124 -1.7000
0.2124 -1.7000
-0.2124 -1.7000
0.2124 -1.7000
0.2937 -1.7000
-0.2937 -1.7000
0.1213 -1.7500
-0.1213 -1.7500
0.1219 -1.7500
-0.1219 -1.7500
-0.2174 -1.7500
0.2174 -1.7500
-0.2174 -1.7500
0.2174 -1.7500
0.2910 -1.7500
-0.2910 -1.7500
0.0771 -1.8000
-0.0771 -1.8000
0.0779 -1.8000
-0.0779 -1.8000
-0.2223 -1.8000
0.2223 -1.8000
-0.2223 -1.8000
0.2223 -1.8000
0.2883 -1.8000
-0.2883 -1.8000
-0.2273 -1.8500
0.2273 -1.8500
-0.2273 -1.8500
0.2273 -1.8500
0.2856 -1.8500
-0.2856 -1.8500
-0.2323 -1.9000
0.2323 -1.9000
-0.2323 -1.9000
0.2323 -1.9000
0.2829 -1.9000
-0.2829 -1.9000
-0.2373 -1.9500
0.2373 -1.9500
-0.2373 -1.9500
0.2373 -1.9500
0.2803 -1.9500
-0.2803 -1.9500
-0.2424 -2.0000
0.2424 -2.0000
-0.2424 -2.0000
0.2424 -2.0000
0.2776 -2.0000
-0.2776 -2.0000
-0.2476 -2.0500
0.2476 -2.0500
-0.2476 -2.0500
0.2476 -2.0500
0.2750 -2.0500
-0.2750 -2.0500
-0.2528 -2.1000
0.2528 -2.1000
-0.2528 -2.1000
0.2528 -2.1000
0.2724 -2.1000
-0.2724 -2.1000
-0.2580 -2.1500
0.2580 -2.1500
-0.2580 -2.1500
0.2580 -2.1500
0.2699 -2.1500
-0.2699 -2.1500
-0.2633 -2.2000
0.2633 -2.2000
-0.2633 -2.2000
0.2633 -2.2000
0.2673 -2.2000
-0.2673 -2.2000
0.2648 -2.2500
-0.2648 -2.2500
-0.2687 -2.2500
0.2687 -2.2500
-0.2687 -2.2500
0.2687 -2.2500
0.2622 -2.3000
-0.2622 -2.3000
-0.2742 -2.3000
0.2742 -2.3000
-0.2742 -2.3000
0.2742 -2.3000
0.2597 -2.3500
-0.2597 -2.3500
-0.2797 -2.3500
0.2797 -2.3500
-0.2797 -2.3500
0.2797 -2.3500
0.2572 -2.4000
-0.2572 -2.4000
-0.2853 -2.4000
0.2853 -2.4000
-0.2853 -2.4000
0.2853 -2.4000
0.2546 -2.4500
-0.2546 -2.4500
-0.2911 -2.4500
0.2911 -2.4500
-0.2911 -2.4500
0.2911 -2.4500
0.2521 -2.5000
-0.2521 -2.5000
-0.2969 -2.5000
0.2969 -2.5000
-0.2969 -2.5000
0.2969 -2.5000
0.2496 -2.5500
-0.2496 -2.5500
-0.3029 -2.5500
0.3029 -2.5500
-0.3029 -2.5500
0.3029 -2.5500
0.2471 -2.6000
-0.2471 -2.6000
-0.3090 -2.6000
0.3090 -2.6000
-0.3090 -2.6000
0.3090 -2.6000
0.2445 -2.6500
-0.2445 -2.6500
-0.3153 -2.6500
0.3153 -2.6500
-0.3153 -2.6500
0.3153 -2.6500
0.2420 -2.7000
-0.2420 -2.7000
-0.3217 -2.7000
0.3217 -2.7000
-0.3217 -2.7000
0.3217 -2.7000
0.2395 -2.7500
-0.2395 -2.7500
-0.3284 -2.7500
0.3284 -2.7500
-0.3284 -2.7500
0.3284 -2.7500
0.2370 -2.8000
-0.2370 -2.8000
-0.3352 -2.8000
0.3352 -2.8000
-0.3352 -2.8000
0.3352 -2.8000
0.2344 -2.8500
-0.2344 -2.8500
-0.3423 -2.8500
0.3423 -2.8500
-0.3423 -2.8500
0.3423 -2.8500
0.2319 -2.9000
-0.2319 -2.9000
-0.3497 -2.9000
0.3497 -2.9000
-0.3497 -2.9000
0.3497 -2.9000
0.2293 -2.9500
-0.2293 -2.9500
-0.3574 -2.9500
0.3574 -2.9500
-0.3574 -2.9500
0.3574 -2.9500
0.2268 -3.0000
-0.2268 -3.0000
-0.3655 -3.0000
0.3655 -3.0000
-0.3655 -3.0000
0.3655 -3.0000
0.2242 -3.0500
-0.2242 -3.0500
-0.3740 -3.0500
0.3740 -3.0500
-0.3740 -3.0500
0.3740 -3.0500
0.2216 -3.1000
-0.2216 -3.1000
-0.3831 -3.1000
0.3831 -3.1000
-0.3831 -3.1000
0.3831 -3.1000
0.2190 -3.1500
-0.2190 -3.1500
-0.3929 -3.1500
0.3929 -3.1500
-0.3929 -3.1500
0.3929 -3.1500
0.2164 -3.2000
-0.2164 -3.2000
-0.4037 -3.2000
0.4037 -3.2000
-0.4037 -3.2000
0.4037 -3.2000
0.2138 -3.2500
-0.2138 -3.2500
-0.4157 -3.2500
0.4157 -3.2500
-0.4157 -3.2500
0.4157 -3.2500
0.2111 -3.3000
-0.2111 -3.3000
-0.4297 -3.3000
0.4297 -3.3000
-0.4297 -3.3000
0.4297 -3.3000
0.2085 -3.3500
-0.2085 -3.3500
-0.4471 -3.3500
0.4471 -3.3500
-0.4471 -3.3500
0.4471 -3.3500
0.2058 -3.4000
-0.2058 -3.4000
-0.4742 -3.4000
0.4742 -3.4000
-0.4742 -3.4000
0.4742 -3.4000
0.2031 -3.4500
-0.2031 -3.4500
0.2004 -3.5000
-0.2004 -3.5000
0.1976 -3.5500
-0.1976 -3.5500
0.1949 -3.6000
-0.1949 -3.6000
0.1921 -3.6500
-0.1921 -3.6500
0.1893 -3.7000
-0.1893 -3.7000
0.1864 -3.7500
-0.1864 -3.7500
0.1835 -3.8000
-0.1835 -3.8000
0.1806 -3.8500
-0.1806 -3.8500
0.1777 -3.9000
-0.1777 -3.9000
0.1747 -3.9500
-0.1747 -3.9500

50
PWCOND/examples/example03/reference/plot_results.gnu Normal file
View File

@ -0,0 +1,50 @@
##
# Script to visualize the results of the DFT+U PWcond example
##
set style line 11 lt 1 lc rgbcolor 'blue' lw 2 pt 6
set style line 12 lt 2 lc rgbcolor 'cyan' lw 1 pt 6
set style line 21 lt 1 lc rgbcolor 'red' lw 2 pt 2
set style line 22 lt 2 lc rgbcolor 'magenta' lw 1 pt 2
set style arrow 1 nohead lt 3 lc rgbcolor 'dark-green' lw 1.5
set style arrow 2 nohead lt 1 lc rgbcolor 'black' lw 1
#1. compare CBS of Au chain within LDA and LDA+U
set key center right
set xlabel 'Re(k_z)'
set label 'Im(k_z)=0' at 0.02, -2.5 left
set label 'Im(k_z)' at first -0.25, screen 0.03 center
set label 'Re(k_z)=0' at -0.02, -2.5 right
set label 'Re(k_z)+Im(k_z)' at 0.75, screen 0.03 center
set label 'Re(k_z)=0.5' at 0.52, -2.5 left
set ylabel 'E - E_F (eV)'
set arrow from graph 0,first 0 to graph 1, first 0 as 1
set arrow from 0,graph 0 to 0,graph 1 as 2
set arrow from 0.5,graph 0 to 0.5,graph 1 as 2
set xrange [-0.5:1.0]
plot '< awk "{if(\$1>0.0) print}" bands.Auwire.re' w p ls 11 title 'U=0',\
'bands.Auwire.im' w p ls 11 notitle,\
'< awk "{if(\$1>0.0) print}" bandsU.Auwire.re' w p ls 21 title 'U=3',\
'bandsU.Auwire.im' w p ls 21 notitle
unset arrow
unset label
pause -1 "Hit return to continue"
## extract the number of channels
! echo "# channels" > nch.tmp
! grep Nchannels COatAuwire.cond.out | cut -d\= -f2 >> nch.tmp
! echo "# channels" > nchU.tmp
! grep Nchannels COatAuwireU.cond.out | cut -d\= -f2 >> nchU.tmp
#2. compare the ballistic transmission for CO@Au chain
set xlabel 'E - E_F (eV)'
set ylabel 'Transmittance'
set arrow from 0,graph 0 to 0,graph 1 as 1
set xrange [-1.0:1.0]
plot 'trans.AuwireCO' u 1:(0.5*$2) w lp ls 11 title 'T(U=0)', \
'< paste trans.AuwireCO nch.tmp' u 1:3 w lp ls 12 title 'N(U=0)', \
'transU.AuwireCO' u 1:(0.5*$2) w lp ls 21 title 'T(U=3)',\
'< paste transU.AuwireCO nchU.tmp' u 1:3 w lp ls 22 title 'N(U=3)'

17
PWCOND/examples/example03/reference/trans.AuwireCO Normal file
View File

@ -0,0 +1,17 @@
# E-Ef, T
1.00000 0.23833E+01
0.70000 0.19151E+01
0.50000 0.10441E+01
0.30000 0.22410E-03
0.20000 0.10739E+01
0.15000 0.38344E+01
0.10000 0.46384E+01
0.05000 0.51289E+01
0.00000 0.54698E+01
-0.20000 0.50276E+01
-0.30000 0.50398E+01
-0.50000 0.52519E+01
-0.70000 0.60042E+01
-0.80000 0.65101E+01
-0.90000 0.71395E+01
-1.00000 0.76452E+01

17
PWCOND/examples/example03/reference/transU.AuwireCO Normal file
View File

@ -0,0 +1,17 @@
# E-Ef, T
1.00000 0.23041E+01
0.70000 0.20221E+01
0.50000 0.15138E+01
0.30000 0.67538E+00
0.20000 0.22797E+00
0.15000 0.68337E-01
0.10000 0.33989E-03
0.05000 0.59430E-01
0.00000 0.26255E+00
-0.20000 0.18988E+01
-0.30000 0.25867E+01
-0.50000 0.30747E+01
-0.70000 0.31510E+01
-0.80000 0.31155E+01
-0.90000 0.31064E+01
-1.00000 0.32329E+01

531
PWCOND/examples/example03/run_example Executable file
View File

@ -0,0 +1,531 @@
#!/bin/sh
###############################################################################
##
## Example of usage for PWcond with LDA+U
##
###############################################################################
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x and pwcond.x to calculate the"
$ECHO "complex bands and the transmission coefficient of an open quantum"
$ECHO "system."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x pwcond.x"
PSEUDO_LIST="Au.pz-rrkjus_aewfc.UPF C.pz-rrkjus.UPF O.pz-rrkjus.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running pwcond.x as: $PWCOND_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation for Au monatomic wire (plain LDA)
cat > Auwire.scf.in << EOF
&control
calculation = 'scf',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir = '$TMP_DIR/',
prefix = 'Auwire'
/
&system
ibrav = 6,
celldm(1) =15.0,
celldm(3) =0.316,
nat= 1,
ntyp= 1,
nspin = 1,
ecutwfc = 25.0,
ecutrho = 150.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.6
/
ATOMIC_SPECIES
Au 196.966 Au.pz-rrkjus_aewfc.UPF
ATOMIC_POSITIONS (angstrom)
Au 0.0 0.0 0.0
K_POINTS (automatic)
1 1 25 0 0 0
EOF
$ECHO " running the LDA scf calculation for Au monatomic wire...\c"
$PW_COMMAND < Auwire.scf.in > Auwire.scf.out
check_failure $?
$ECHO " done"
# complex bands of the Au monatomic wire (plain LDA)
cat > Auwire.cond.in << EOF
&inputcond
outdir='$TMP_DIR/'
prefixl='Auwire'
band_file='bands.Auwire'
ikind=0
energy0=1.0d0
denergy=-0.05d0
ewind=4.d0
epsproj=1.d-5
nz1=3
cutplot = 1.d0
/
1
0.0 0.0 1.0
100
EOF
$ECHO " running pwcond.x to calculate the complex bands of Au wire (LDA)...\c"
$PWCOND_COMMAND < Auwire.cond.in > Auwire.cond.out
check_failure $?
$ECHO " done"
# self-consistent calculation for Au monatomic wire (LDA+U)
cat > AuwireU.scf.in << EOF
&control
calculation = 'scf',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir = '$TMP_DIR/',
prefix = 'AuwireU'
/
&system
ibrav = 6,
celldm(1) =15.0,
celldm(3) =0.316,
nat= 1,
ntyp= 1,
nspin = 1,
ecutwfc = 25.0,
ecutrho = 150.0,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 0.01,
lda_plus_U = .true.,
U_projection_type = 'pseudo',
Hubbard_U = 3.0
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.6
/
ATOMIC_SPECIES
Au 196.966 Au.pz-rrkjus_aewfc.UPF
ATOMIC_POSITIONS (angstrom)
Au 0.0 0.0 0.0
K_POINTS (automatic)
1 1 25 0 0 0
EOF
$ECHO " running the LDA+U scf calculation for Au monatomic wire...\c"
$PW_COMMAND < AuwireU.scf.in > AuwireU.scf.out
check_failure $?
$ECHO " done"
# complex bands of the Au monatomic wire (LDA+U)
cat > AuwireU.cond.in << EOF
&inputcond
outdir='$TMP_DIR/'
prefixl='AuwireU'
band_file='bandsU.Auwire'
ikind=0
energy0=1.0d0
denergy=-0.05d0
ewind=4.d0
epsproj=1.d-5
nz1=3
cutplot = 1.d0
/
1
0.0 0.0 1.0
100
EOF
$ECHO " running pwcond.x to calculate the complex bands of Au wire (LDA+U)...\c"
$PWCOND_COMMAND < AuwireU.cond.in > AuwireU.cond.out
check_failure $?
$ECHO " done"
# self-consistent calculation for Au monatomic wire (LDA)
cat > Auwire1.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='Auwire'
/
&system
ibrav = 6,
celldm(1) = 15.0,
celldm(3) = 0.316,
nat = 1,
ntyp = 1,
nspin = 1,
ecutwfc = 25.0,
ecutrho = 150.0,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 0.01
/
&electrons
conv_thr = 1.0d-8,
mixing_beta = 0.6
/
ATOMIC_SPECIES
Au 196.966 Au.pz-rrkjus_aewfc.UPF
ATOMIC_POSITIONS (angstrom)
Au 0.0 0.0 0.0
K_POINTS (automatic)
2 2 24 1 1 1
EOF
$ECHO " running the LDA scf calculation for Au monatomic wire...\c"
$PW_COMMAND < Auwire1.scf.in > Auwire1.scf.out
check_failure $?
$ECHO " done"
# self-consistent calculation for Au-CO-Au system (LDA)
cat > COatAuwire.scf.in << EOF
&control
calculation = 'scf',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir = '$TMP_DIR/',
prefix = 'Auwire_CO',
tprnfor = .true.
/
&system
ibrav = 6,
celldm(1) = 15.0,
celldm(3) = 1.896,
nat = 8,
ntyp = 3,
ecutwfc = 25.0,
ecutrho = 150.0
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 0.01
/
&electrons
conv_thr = 1.0d-8,
mixing_beta = 0.6
/
ATOMIC_SPECIES
Au 196.966 Au.pz-rrkjus_aewfc.UPF
C 12.0107 C.pz-rrkjus.UPF
O 15.9994 O.pz-rrkjus.UPF
ATOMIC_POSITIONS
C 0.238357456 0.0 0.948
O 0.381346734 0.0 0.948
Au 0.0 0.0 0.000
Au 0.0 0.0 0.316
Au 0.0 0.0 0.632
Au 0.0 0.0 0.948
Au 0.0 0.0 1.264
Au 0.0 0.0 1.580
K_POINTS (automatic)
2 2 4 1 1 1
EOF
$ECHO " running the LDA scf calculation for Au wire with CO impurity...\c"
$PW_COMMAND < COatAuwire.scf.in > COatAuwire.scf.out
check_failure $?
$ECHO " done"
# transmission calculation for the Au-CO-Au system (LDA)
cat > COatAuwire.cond.in << EOF
&inputcond
outdir = '$TMP_DIR/',
prefixl = 'Auwire',
prefixs = 'Auwire_CO',
tran_file = 'trans.AuwireCO',
ikind = 1,
energy0 = 1.d0,
denergy=0.d0,
ewind=4.d0,
epsproj=1.d-4,
nz1 = 2,
/
1
0.0 0.0 1.0
16
1.0
0.7
0.5
0.3
0.2
0.15
0.1
0.05
0.0
-0.2
-0.3
-0.5
-0.7
-0.8
-0.9
-1.0
EOF
$ECHO " running pwcond.x to calculate the LDA transmission of an Au wire with atop CO...\c"
$PWCOND_COMMAND < COatAuwire.cond.in > COatAuwire.cond.out
check_failure $?
$ECHO " done"
# self-consistent calculation for Au monatomic wire (LDA+U)
cat > Auwire1U.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='AuwireU'
/
&system
ibrav = 6,
celldm(1) = 15.0,
celldm(3) = 0.316,
nat = 1,
ntyp = 1,
nspin = 1,
ecutwfc = 25.0,
ecutrho = 150.0,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 0.01,
lda_plus_U = .true.,
U_projection_type = 'pseudo',
Hubbard_U = 3.0
/
&electrons
conv_thr = 1.0d-8,
mixing_beta = 0.6
/
ATOMIC_SPECIES
Au 196.966 Au.pz-rrkjus_aewfc.UPF
ATOMIC_POSITIONS (angstrom)
Au 0.0 0.0 0.0
K_POINTS (automatic)
2 2 24 1 1 1
EOF
$ECHO " running the LDA+U scf calculation for Au monatomic wire...\c"
$PW_COMMAND < Auwire1U.scf.in > Auwire1U.scf.out
check_failure $?
$ECHO " done"
# self-consistent calculation for Au-CO-Au system (LDA+U)
cat > COatAuwireU.scf.in << EOF
&control
calculation = 'scf',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir = '$TMP_DIR/',
prefix = 'AuwireU_CO',
tprnfor = .true.
/
&system
ibrav = 6,
celldm(1) = 15.0,
celldm(3) = 1.896,
nat = 8,
ntyp = 3,
ecutwfc = 25.0,
ecutrho = 150.0
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 0.01,
lda_plus_U = .true.,
U_projection_type = 'pseudo',
Hubbard_U = 3.0
/
&electrons
conv_thr = 1.0d-8,
mixing_beta = 0.6
/
ATOMIC_SPECIES
Au 196.966 Au.pz-rrkjus_aewfc.UPF
C 12.0107 C.pz-rrkjus.UPF
O 15.9994 O.pz-rrkjus.UPF
ATOMIC_POSITIONS
C 0.238357456 0.0 0.948
O 0.381346734 0.0 0.948
Au 0.0 0.0 0.000
Au 0.0 0.0 0.316
Au 0.0 0.0 0.632
Au 0.0 0.0 0.948
Au 0.0 0.0 1.264
Au 0.0 0.0 1.580
K_POINTS (automatic)
2 2 4 1 1 1
EOF
$ECHO " running the LDA+U scf calculation for Au wire with CO impurity...\c"
$PW_COMMAND < COatAuwireU.scf.in > COatAuwireU.scf.out
check_failure $?
$ECHO " done"
# transmission calculation for the Au-CO-Au system (LDA+U)
cat > COatAuwireU.cond.in << EOF
&inputcond
outdir = '$TMP_DIR/',
prefixl = 'AuwireU',
prefixs = 'AuwireU_CO',
tran_file = 'transU.AuwireCO',
ikind = 1,
energy0 = 1.d0,
denergy=0.d0,
ewind=4.d0,
epsproj=1.d-4,
nz1 = 2,
/
1
0.0 0.0 1.0
16
1.0
0.7
0.5
0.3
0.2
0.15
0.1
0.05
0.0
-0.2
-0.3
-0.5
-0.7
-0.8
-0.9
-1.0
EOF
$ECHO " running pwcond.x to calculate the LDA+U transmission of an Au wire with atop CO...\c"
$PWCOND_COMMAND < COatAuwireU.cond.in > COatAuwireU.cond.out
check_failure $?
$ECHO " done"
cat > plot_results.gnu << EOF
##
# Script to visualize the results of the DFT+U PWcond example
##
set style line 11 lt 1 lc rgbcolor 'blue' lw 2 pt 6
set style line 12 lt 2 lc rgbcolor 'cyan' lw 1 pt 6
set style line 21 lt 1 lc rgbcolor 'red' lw 2 pt 2
set style line 22 lt 2 lc rgbcolor 'magenta' lw 1 pt 2
set style arrow 1 nohead lt 3 lc rgbcolor 'dark-green' lw 1.5
set style arrow 2 nohead lt 1 lc rgbcolor 'black' lw 1
#1. compare CBS of Au chain within LDA and LDA+U
set key center right
set xlabel 'Re(k_z)'
set label 'Im(k_z)=0' at 0.02, -2.5 left
set label 'Im(k_z)' at first -0.25, screen 0.03 center
set label 'Re(k_z)=0' at -0.02, -2.5 right
set label 'Re(k_z)+Im(k_z)' at 0.75, screen 0.03 center
set label 'Re(k_z)=0.5' at 0.52, -2.5 left
set ylabel 'E - E_F (eV)'
set arrow from graph 0,first 0 to graph 1, first 0 as 1
set arrow from 0,graph 0 to 0,graph 1 as 2
set arrow from 0.5,graph 0 to 0.5,graph 1 as 2
set xrange [-0.5:1.0]
plot '< awk "{if(\\\$1>0.0) print}" bands.Auwire.re' w p ls 11 title 'U=0',\\
'bands.Auwire.im' w p ls 11 notitle,\\
'< awk "{if(\\\$1>0.0) print}" bandsU.Auwire.re' w p ls 21 title 'U=3',\\
'bandsU.Auwire.im' w p ls 21 notitle
unset arrow
unset label
pause -1 "Hit return to continue"
## extract the number of channels
! echo "# channels" > nch.tmp
! grep Nchannels COatAuwire.cond.out | cut -d\= -f2 >> nch.tmp
! echo "# channels" > nchU.tmp
! grep Nchannels COatAuwireU.cond.out | cut -d\= -f2 >> nchU.tmp
#2. compare the ballistic transmission for CO@Au chain
set xlabel 'E - E_F (eV)'
set ylabel 'Transmittance'
set arrow from 0,graph 0 to 0,graph 1 as 1
set xrange [-1.0:1.0]
plot 'trans.AuwireCO' u 1:(0.5*\$2) w lp ls 11 title 'T(U=0)', \\
'< paste trans.AuwireCO nch.tmp' u 1:3 w lp ls 12 title 'N(U=0)', \\
'transU.AuwireCO' u 1:(0.5*\$2) w lp ls 21 title 'T(U=3)',\\
'< paste transU.AuwireCO nchU.tmp' u 1:3 w lp ls 22 title 'N(U=3)'
EOF
$ECHO
$ECHO " (you can visualize the results with Gnuplot using the plot_results.gnu script)"
$ECHO
$ECHO "$EXAMPLE_DIR: done"

38
PWCOND/src/do_cond.f90
View File

@ -13,10 +13,12 @@ SUBROUTINE do_cond(done)
! scattering problem and calculates the transmission coefficient. ! scattering problem and calculates the transmission coefficient.
! !
USE constants, ONLY : rytoev USE constants, ONLY : rytoev
USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau, atm
USE cell_base, ONLY : at, bg, tpiba USE cell_base, ONLY : at, bg, tpiba
USE klist, ONLY : npk, xk, two_fermi_energies USE klist, ONLY : npk, xk, two_fermi_energies
USE ldaU, ONLY : lda_plus_U USE ldaU, ONLY : lda_plus_U, lda_plus_u_kind, U_projection, &
Hubbard_lmax, Hubbard_l, Hubbard_U, Hubbard_alpha, &
Hubbard_J0, Hubbard_beta
USE spin_orb, ONLY : lspinorb, domag USE spin_orb, ONLY : lspinorb, domag
USE uspp, ONLY : okvan USE uspp, ONLY : okvan
USE gvect, ONLY : ecutrho USE gvect, ONLY : ecutrho
@ -44,7 +46,8 @@ SUBROUTINE do_cond(done)
LOGICAL, INTENT(OUT) :: done LOGICAL, INTENT(OUT) :: done
! !
REAL(DP) :: wtot, tk REAL(DP) :: wtot, tk
INTEGER :: ik, ien, loop1, loop2, loop1_in, loop1_fin, loop2_in, loop2_fin, ipol, ios INTEGER :: ik, ien, ipol, ios, nt
INTEGER :: loop1, loop2, loop1_in, loop1_fin, loop2_in, loop2_fin
LOGICAL :: lso_l, lso_s, lso_r, skip_equivalence = .FALSE. LOGICAL :: lso_l, lso_s, lso_r, skip_equivalence = .FALSE.
REAL(DP) :: ecutwfc_l, ecutwfc_s, ecutwfc_r REAL(DP) :: ecutwfc_l, ecutwfc_s, ecutwfc_r
REAL(DP) :: ecutrho_l, ecutrho_s, ecutrho_r REAL(DP) :: ecutrho_l, ecutrho_s, ecutrho_r
@ -371,7 +374,34 @@ IF (lwrite_cond) then
return return
endif endif
IF (lda_plus_u) call errore('do_cond','PWCOND not working with LDA+U',1) IF ( lda_plus_u ) THEN
!
IF ( U_projection .NE. "pseudo" ) &
CALL errore('do_cond','LDA+U works only for "pseudo" projection type',1)
!
! report of LDA+U parameters (as in PW/src/summary.f90)
IF (lda_plus_u_kind == 0) THEN
!
WRITE( stdout, '(/,/,5x,"Simplified LDA+U calculation (l_max = ",i1, &
") with parameters (eV):")') Hubbard_lmax
WRITE( stdout, '(5x,A)') &
"atomic species L U alpha J0 beta"
DO nt = 1, ntyp
IF ( Hubbard_U(nt) /= 0.D0 .OR. Hubbard_alpha(nt) /= 0.D0 .OR. &
Hubbard_J0(nt) /= 0.D0 .OR. Hubbard_beta(nt) /= 0.D0 ) THEN
WRITE( stdout,'(5x,a6,12x,i1,2x,4f9.4)') atm(nt), Hubbard_L(nt), &
Hubbard_U(nt)*rytoev, Hubbard_alpha(nt)*rytoev, &
Hubbard_J0(nt)*rytoev, Hubbard_beta(nt)*rytoev
END IF
END DO
!
ELSEIF (lda_plus_u_kind == 1) THEN
CALL errore('do_cond', 'Full LDA+U not yet implemented in PWcond', 1)
ENDIF
!
WRITE( stdout,'(/)')
!
ENDIF
IF (nkpts==0) THEN IF (nkpts==0) THEN
time_reversal = .NOT. (noncolin .AND. domag) time_reversal = .NOT. (noncolin .AND. domag)

7167
pseudo/Au.pz-rrkjus_aewfc.UPF Normal file
View File

File diff suppressed because it is too large Load Diff

1
pseudo/clean_ps
View File

@ -6,6 +6,7 @@
# HUSPBE.RRKJ3 O_US.van Rhs.pbe-rrkjus_lb.UPF # HUSPBE.RRKJ3 O_US.van Rhs.pbe-rrkjus_lb.UPF
# H_US.van Pt.rel-pbe-n-rrkjus.UPF Si.bhs # H_US.van Pt.rel-pbe-n-rrkjus.UPF Si.bhs
# Ni.rel-pbe-nd-rrkjus.UPF Rh.pbe-rrkjus_lb.UPF Si.rel-pbe-rrkj.UPF # Ni.rel-pbe-nd-rrkjus.UPF Rh.pbe-rrkjus_lb.UPF Si.rel-pbe-rrkj.UPF
# Au.pz-rrkjus_aewfc.UPF
\rm -rf Al.pz-vbc.UPF >& /dev/null \rm -rf Al.pz-vbc.UPF >& /dev/null
\rm -rf Al.pbe-rrkj.UPF >& /dev/null \rm -rf Al.pbe-rrkj.UPF >& /dev/null