[Q-e-commits] espresso/examples/CLS_IS_example/reference initial-state.txt, NONE, 1.1 rh011slab.istate.out, NONE, 1.1 rh011slab.scf.out, NONE, 1.1
degironc at qe-forge.org
degironc at qe-forge.org
Tue May 12 13:55:26 CEST 2009
Update of /cvsroot/q-e/espresso/examples/CLS_IS_example/reference
In directory qeforge.qe-forge.org:/tmp/cvs-serv14221/examples/CLS_IS_example/reference
Added Files:
initial-state.txt rh011slab.istate.out rh011slab.scf.out
Log Message:
PP/initial_state.f90 code for caluclation of initial-state CLS fixed and
example CLS_FS_example and CLS_IS_example added.
SdG and Riccardo Sabatini
--- NEW FILE: initial-state.txt ---
IS contribution for the bulk atom: -12.579390 (Ry)
IS contribution for the surface atom: -12.608858 (Ry)
IS contribution for the layer(-1) atom: -12.596998 (Ry)
------------------------------------------
IS shift surface: .400764 (eV)
IS shift layer(-1): .239468 (eV)
--- NEW FILE: rh011slab.istate.out ---
Program POST-PROC v.4.1CVS starts ...
Today is 12May2009 at 9:48:17
file Rh.pbe-rrkjus_lb.UPF: wavefunction(s) 4D renormalized
file Rhs.pbe-rrkjus_lb.UPF: wavefunction(s) 4D 5S renormalized
negative rho (up, down): 0.143E-01 0.000E+00
charge density from previous step
negative rho (up, down): 0.143E-01 0.000E+00
INITIAL STATE CONTRIBUTION TO
CORE LEVEL SHIFT ON ATOMS:
atom 1 type 1 shift = -12.608858 Ry, = -171.55360 eV
atom 2 type 1 shift = -12.596998 Ry, = -171.39224 eV
atom 3 type 1 shift = -12.579390 Ry, = -171.15266 eV
atom 4 type 1 shift = -12.596998 Ry, = -171.39224 eV
atom 5 type 1 shift = -12.608858 Ry, = -171.55360 eV
The FERMI ENERGY contribution to shift
atom 1 type 1 shift = 0.213675 Ry, = 2.90722 eV
atom 2 type 1 shift = 0.213675 Ry, = 2.90722 eV
atom 3 type 1 shift = 0.213675 Ry, = 2.90722 eV
atom 4 type 1 shift = 0.213675 Ry, = 2.90722 eV
atom 5 type 1 shift = 0.213675 Ry, = 2.90722 eV
The NON LOCAL contribution to shift
atom 1 type 1 shift = -0.694904 Ry, = -9.45472 eV
atom 2 type 1 shift = -0.687366 Ry, = -9.35217 eV
atom 3 type 1 shift = -0.685454 Ry, = -9.32615 eV
atom 4 type 1 shift = -0.687366 Ry, = -9.35217 eV
atom 5 type 1 shift = -0.694904 Ry, = -9.45472 eV
The LOCAL contribution to shift
atom 1 type 1 shift = -19.598344 Ry, = -266.65115 eV
atom 2 type 1 shift = -32.378705 Ry, = -440.53819 eV
atom 3 type 1 shift = -36.990341 Ry, = -503.28318 eV
atom 4 type 1 shift = -32.378705 Ry, = -440.53819 eV
atom 5 type 1 shift = -19.598344 Ry, = -266.65115 eV
The IONIC contribution to shift
atom 1 type 1 shift = 7.470715 Ry, = 101.64505 eV
atom 2 type 1 shift = 20.255398 Ry, = 275.59090 eV
atom 3 type 1 shift = 24.882731 Ry, = 338.54946 eV
atom 4 type 1 shift = 20.255398 Ry, = 275.59090 eV
atom 5 type 1 shift = 7.470715 Ry, = 101.64505 eV
The CC contribution to shift
atom 1 type 1 shift = 0.000000 Ry, = 0.00000 eV
atom 2 type 1 shift = 0.000000 Ry, = 0.00000 eV
atom 3 type 1 shift = 0.000000 Ry, = 0.00000 eV
atom 4 type 1 shift = 0.000000 Ry, = 0.00000 eV
atom 5 type 1 shift = 0.000000 Ry, = 0.00000 eV
The Hubbard contribution to shift
atom 1 type 1 shift = 0.000000 Ry, = 0.00000 eV
atom 2 type 1 shift = 0.000000 Ry, = 0.00000 eV
atom 3 type 1 shift = 0.000000 Ry, = 0.00000 eV
atom 4 type 1 shift = 0.000000 Ry, = 0.00000 eV
atom 5 type 1 shift = 0.000000 Ry, = 0.00000 eV
--- NEW FILE: rh011slab.scf.out ---
Program PWSCF v.4.1CVS starts ...
Today is 12May2009 at 9:47:40
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Rh.pbe-rrkjus_lb.UPF: wavefunction(s) 4D renormalized
file Rhs.pbe-rrkjus_lb.UPF: wavefunction(s) 4D 5S renormalized
gamma-point specific algorithms are used
bravais-lattice index = 0
lattice parameter (a_0) = 10.3151 a.u.
unit-cell volume = 1164.1169 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 45.00
number of Kohn-Sham states= 28
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
celldm(1)= 10.315100 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.500000 0.000000 0.000000 )
a(2) = ( 0.000000 0.707107 0.000000 )
a(3) = ( 0.000000 0.000000 3.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 2.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.414214 0.000000 )
b(3) = ( 0.000000 0.000000 0.333333 )
PseudoPot. # 1 for Rh read from file Rh.pbe-rrkjus_lb.UPF
Pseudo is Ultrasoft, Zval = 9.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1491 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Rh read from file Rhs.pbe-rrkjus_lb.UPF
Pseudo is Ultrasoft, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1491 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
Rh 9.00 1.00000 Rh( 1.00)
Rhs 10.00 1.00000 Rh( 1.00)
4 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Rh tau( 1) = ( 0.2500000 0.3500000 0.5000000 )
2 Rh tau( 2) = ( 0.0000000 0.0000000 0.2500000 )
3 Rh tau( 3) = ( 0.2500000 0.3500000 0.0000000 )
4 Rh tau( 4) = ( 0.0000000 0.0000000 -0.2500000 )
5 Rh tau( 5) = ( 0.2500000 0.3500000 -0.5000000 )
number of k points= 1 gaussian broad. (Ry)= 0.0300 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 269.5176 ( 9857 G-vectors) FFT grid: ( 18, 24,100)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.52 Mb ( 1214, 28)
NL pseudopotentials 1.20 Mb ( 1214, 65)
Each V/rho on FFT grid 0.66 Mb ( 43200)
Each G-vector array 0.08 Mb ( 9857)
G-vector shells 0.02 Mb ( 2285)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.04 Mb ( 1214, 112)
Each subspace H/S matrix 0.10 Mb ( 112, 112)
Each <psi_i|beta_j> matrix 0.01 Mb ( 65, 28)
Arrays for rho mixing 5.27 Mb ( 43200, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.008981
starting charge 44.94023, renormalised to 45.00000
negative rho (up, down): 0.899E-02 0.000E+00
Starting wfc are 30 atomic wfcs
total cpu time spent up to now is 7.07 secs
per-process dynamical memory: 9.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.102E-01 0.000E+00
total cpu time spent up to now is 8.56 secs
total energy = -217.12318961 Ry
Harris-Foulkes estimate = -222.22936011 Ry
estimated scf accuracy < 10.54517522 Ry
iteration # 2 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 0.112E-02 0.000E+00
total cpu time spent up to now is 10.63 secs
total energy = -211.87552792 Ry
Harris-Foulkes estimate = -233.67027992 Ry
estimated scf accuracy < 224.55511414 Ry
iteration # 3 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 0.117E-02 0.000E+00
total cpu time spent up to now is 12.41 secs
total energy = -221.57711484 Ry
Harris-Foulkes estimate = -222.38024868 Ry
estimated scf accuracy < 9.84993344 Ry
iteration # 4 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.127E-02 0.000E+00
total cpu time spent up to now is 13.74 secs
total energy = -221.33657109 Ry
Harris-Foulkes estimate = -221.68088708 Ry
estimated scf accuracy < 4.06970382 Ry
iteration # 5 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.04E-03, avg # of iterations = 1.0
negative rho (up, down): 0.140E-02 0.000E+00
total cpu time spent up to now is 15.08 secs
total energy = -221.31608986 Ry
Harris-Foulkes estimate = -221.40995037 Ry
estimated scf accuracy < 1.12689418 Ry
iteration # 6 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.50E-03, avg # of iterations = 7.0
negative rho (up, down): 0.158E-02 0.000E+00
total cpu time spent up to now is 16.67 secs
total energy = -221.67041557 Ry
Harris-Foulkes estimate = -221.70100821 Ry
estimated scf accuracy < 2.61020675 Ry
iteration # 7 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.50E-03, avg # of iterations = 1.0
negative rho (up, down): 0.155E-02 0.000E+00
total cpu time spent up to now is 18.01 secs
total energy = -221.56018796 Ry
Harris-Foulkes estimate = -221.74494284 Ry
estimated scf accuracy < 6.61295764 Ry
iteration # 8 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.50E-03, avg # of iterations = 1.0
negative rho (up, down): 0.160E-02 0.000E+00
total cpu time spent up to now is 19.35 secs
total energy = -221.59599984 Ry
Harris-Foulkes estimate = -221.61966134 Ry
estimated scf accuracy < 1.22684762 Ry
iteration # 9 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.50E-03, avg # of iterations = 1.0
negative rho (up, down): 0.192E-02 0.000E+00
total cpu time spent up to now is 20.70 secs
total energy = -221.57789172 Ry
Harris-Foulkes estimate = -221.60038927 Ry
estimated scf accuracy < 0.58364826 Ry
iteration # 10 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.30E-03, avg # of iterations = 1.0
negative rho (up, down): 0.513E-02 0.000E+00
total cpu time spent up to now is 22.05 secs
total energy = -221.56633648 Ry
Harris-Foulkes estimate = -221.58223380 Ry
estimated scf accuracy < 0.20934376 Ry
iteration # 11 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.65E-04, avg # of iterations = 3.0
negative rho (up, down): 0.843E-02 0.000E+00
total cpu time spent up to now is 23.45 secs
total energy = -221.57506991 Ry
Harris-Foulkes estimate = -221.57523984 Ry
estimated scf accuracy < 0.00360709 Ry
iteration # 12 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.02E-06, avg # of iterations = 4.0
negative rho (up, down): 0.111E-01 0.000E+00
total cpu time spent up to now is 24.92 secs
total energy = -221.57254896 Ry
Harris-Foulkes estimate = -221.57622909 Ry
estimated scf accuracy < 0.02655778 Ry
iteration # 13 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.02E-06, avg # of iterations = 3.0
negative rho (up, down): 0.125E-01 0.000E+00
total cpu time spent up to now is 26.44 secs
total energy = -221.57326813 Ry
Harris-Foulkes estimate = -221.57638996 Ry
estimated scf accuracy < 0.02164871 Ry
iteration # 14 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.02E-06, avg # of iterations = 2.0
negative rho (up, down): 0.137E-01 0.000E+00
total cpu time spent up to now is 27.83 secs
total energy = -221.57482002 Ry
Harris-Foulkes estimate = -221.57505679 Ry
estimated scf accuracy < 0.00191290 Ry
iteration # 15 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.25E-06, avg # of iterations = 1.0
negative rho (up, down): 0.140E-01 0.000E+00
total cpu time spent up to now is 29.18 secs
total energy = -221.57495045 Ry
Harris-Foulkes estimate = -221.57500752 Ry
estimated scf accuracy < 0.00086244 Ry
iteration # 16 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.92E-06, avg # of iterations = 1.0
negative rho (up, down): 0.142E-01 0.000E+00
total cpu time spent up to now is 30.54 secs
total energy = -221.57494586 Ry
Harris-Foulkes estimate = -221.57497018 Ry
estimated scf accuracy < 0.00014383 Ry
iteration # 17 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.20E-07, avg # of iterations = 2.0
negative rho (up, down): 0.142E-01 0.000E+00
total cpu time spent up to now is 31.91 secs
total energy = -221.57495505 Ry
Harris-Foulkes estimate = -221.57495822 Ry
estimated scf accuracy < 0.00002617 Ry
iteration # 18 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.82E-08, avg # of iterations = 1.0
negative rho (up, down): 0.143E-01 0.000E+00
total cpu time spent up to now is 33.26 secs
total energy = -221.57495655 Ry
Harris-Foulkes estimate = -221.57495698 Ry
estimated scf accuracy < 0.00000238 Ry
iteration # 19 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.29E-09, avg # of iterations = 4.0
negative rho (up, down): 0.143E-01 0.000E+00
total cpu time spent up to now is 34.77 secs
total energy = -221.57495699 Ry
Harris-Foulkes estimate = -221.57495735 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 20 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.44E-09, avg # of iterations = 4.0
negative rho (up, down): 0.143E-01 0.000E+00
total cpu time spent up to now is 36.18 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1214 PWs) bands (ev):
-3.4296 -2.0461 -1.6545 -1.5153 -0.9518 -0.2578 -0.2485 -0.1816
-0.0245 0.4483 0.5556 0.9660 1.0064 1.0693 1.4870 1.7743
1.8683 2.0502 2.2136 2.5035 2.5725 2.7766 2.8354 3.1314
3.5742 3.5794 3.7173 4.2917
the Fermi energy is 2.9072 ev
! total energy = -221.57495708 Ry
Harris-Foulkes estimate = -221.57495719 Ry
estimated scf accuracy < 0.00000016 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1139.41311874 Ry
hartree contribution = 597.16357077 Ry
xc contribution = -40.83042194 Ry
ewald contribution = 361.50730390 Ry
smearing contrib. (-TS) = -0.00229107 Ry
convergence has been achieved in 20 iterations
Writing output data file Rh011.save
PWSCF : 36.30s CPU time, 37.53s wall time
init_run : 6.96s CPU
electrons : 29.10s CPU
Called by init_run:
wfcinit : 0.20s CPU
potinit : 0.72s CPU
Called by electrons:
c_bands : 10.72s CPU ( 20 calls, 0.536 s avg)
sum_band : 8.42s CPU ( 20 calls, 0.421 s avg)
v_of_rho : 3.16s CPU ( 21 calls, 0.151 s avg)
newd : 6.51s CPU ( 21 calls, 0.310 s avg)
mix_rho : 0.43s CPU ( 20 calls, 0.022 s avg)
Called by c_bands:
init_us_2 : 0.12s CPU ( 41 calls, 0.003 s avg)
regterg : 10.27s CPU ( 20 calls, 0.514 s avg)
Called by *egterg:
h_psi : 8.95s CPU ( 73 calls, 0.123 s avg)
s_psi : 0.23s CPU ( 73 calls, 0.003 s avg)
g_psi : 0.12s CPU ( 52 calls, 0.002 s avg)
rdiaghg : 0.38s CPU ( 72 calls, 0.005 s avg)
Called by h_psi:
add_vuspsi : 0.23s CPU ( 73 calls, 0.003 s avg)
General routines
calbec : 0.35s CPU ( 93 calls, 0.004 s avg)
cft3 : 2.16s CPU ( 251 calls, 0.009 s avg)
cft3s : 9.70s CPU ( 1686 calls, 0.006 s avg)
davcio : 0.00s CPU ( 20 calls, 0.000 s avg)
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