[Q-e-commits] espresso/tests lda+U_force.in, NONE, 1.1 lda+U_force.ref, NONE, 1.1 lda+U_gamma.in, NONE, 1.1 lda+U_gamma.ref, NONE, 1.1 README, 1.12, 1.13
giannozz at qe-forge.org
giannozz at qe-forge.org
Mon May 4 15:21:27 CEST 2009
Update of /cvsroot/q-e/espresso/tests
In directory qeforge.qe-forge.org:/tmp/cvs-serv11627
Modified Files:
README
Added Files:
lda+U_force.in lda+U_force.ref lda+U_gamma.in lda+U_gamma.ref
Log Message:
Tests for gamma, forces, stresses in LDA + U added
--- NEW FILE: lda+U_force.in ---
&control
calculation = 'scf'
tstress=.true.
tprnfor=.true.
/
&system
ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
starting_magnetization(1)= 0.0,
starting_magnetization(2)= 0.5,
starting_magnetization(3)=-0.5,
occupations='smearing', smearing='gauss', degauss=0.01,
nspin=2,
lda_plus_u=.true. Hubbard_U(2)=4.3, Hubbard_U(3)=4.3,
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.3
conv_thr = 1.0d-6
mixing_fixed_ns = 0
/
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
O1 1. O.pz-rrkjus.UPF
Fe1 1. Fe.pz-nd-rrkjus.UPF
Fe2 1. Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
O1 0.25 0.25 0.25
O1 0.75 0.75 0.75
Fe1 0.05 0.05 0.05
Fe2 0.45 0.45 0.45
K_POINTS {automatic}
2 2 2 0 0 0
--- NEW FILE: lda+U_force.ref ---
Program PWSCF v.4.1CVS starts ...
Today is 4May2009 at 14:56:51
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 O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
bravais-lattice index = 0
lattice parameter (a_0) = 8.1900 a.u.
unit-cell volume = 274.6766 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 28.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 8.190000 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 0.500000 1.000000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 1.000000 0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -0.500000 -0.500000 1.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( 1.500000 -0.500000 -0.500000 )
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
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
PseudoPot. # 2 for Fe read from file Fe.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Fe read from file Fe.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O1 6.00 1.00000 O ( 1.00)
Fe1 8.00 1.00000 Fe( 1.00)
Fe2 8.00 1.00000 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
O1 0.000
Fe1 0.500
Fe2 -0.500
LDA+U calculation, Hubbard_lmax = 2
atomic species L Hubbard U Hubbard alpha
Fe1 2 0.316044 0.000000
Fe2 2 0.316044 0.000000
6 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
3 Fe1 tau( 3) = ( 0.1000000 0.1000000 0.1000000 )
4 Fe2 tau( 4) = ( 0.9000000 0.9000000 0.9000000 )
number of k points= 8 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 6) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
k( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
G cutoff = 407.7738 ( 17255 G-vectors) FFT grid: ( 50, 50, 50)
G cutoff = 203.8869 ( 6111 G-vectors) smooth grid: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb ( 780, 20)
Atomic wavefunctions 0.24 Mb ( 780, 20)
NL pseudopotentials 0.62 Mb ( 780, 52)
Each V/rho on FFT grid 3.81 Mb ( 125000, 2)
Each G-vector array 0.13 Mb ( 17255)
G-vector shells 0.00 Mb ( 342)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.95 Mb ( 780, 80)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.02 Mb ( 52, 20)
Arrays for rho mixing 15.26 Mb ( 125000, 8)
Check: negative/imaginary core charge= -0.000006 0.000000
Initial potential from superposition of free atoms
starting charge 27.99905, renormalised to 28.00000
Parameters of the lda+U calculation:
Number of iteration with fixed ns = 0
Starting ns and Hubbard U :
enter write_ns
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
atom 3 Tr[ns(na)]= 6.0000000
atom 3 spin 1
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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 3 spin 2
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 4 Tr[ns(na)]= 6.0000000
atom 4 spin 1
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 4 spin 2
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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
nsum = 12.0000000
exit write_ns
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 atomic wfcs
total cpu time spent up to now is 2.55 secs
per-process dynamical memory: 30.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
enter write_ns
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
atom 3 Tr[ns(na)]= 6.3949106
atom 3 spin 1
eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874
eigenvectors
1 0.1561176 0.5587404 0.2235460 0.0386209 0.7822864
2 -0.0386209 0.5807176 -0.7742422 0.1561176 -0.1935246
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
4 -0.5776563 -0.0537810 0.1306346 0.8002805 0.0768536
5 -0.8002805 0.1197934 -0.0133210 -0.5776563 0.1064724
occupations
0.975 -0.003 -0.003 0.000 -0.005
-0.003 0.944 0.007 -0.004 -0.007
-0.003 0.007 0.944 0.004 -0.007
0.000 -0.004 0.004 0.975 0.000
-0.005 -0.007 -0.007 0.000 0.944
atom 3 spin 2
eigenvalues: 0.1772311 0.1772311 0.3151599 0.4719349 0.4719349
eigenvectors
1 -0.7212166 -0.0478823 0.2740347 0.5927174 0.2261524
2 0.5927174 -0.2887832 0.1029243 0.7212166 -0.1858588
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
4 0.2269664 0.7522492 -0.2697076 0.2775228 0.4825416
5 0.2775228 -0.1228798 0.7129068 -0.2269664 0.5900270
occupations
0.215 0.040 0.040 0.000 0.081
0.040 0.394 -0.040 0.070 0.040
0.040 -0.040 0.394 -0.070 0.040
0.000 0.070 -0.070 0.215 0.000
0.081 0.040 0.040 0.000 0.394
atom 4 Tr[ns(na)]= 6.3949106
atom 4 spin 1
eigenvalues: 0.1772311 0.1772311 0.3151599 0.4719349 0.4719349
eigenvectors
1 0.6643329 0.0739430 -0.2822584 -0.6558423 -0.2083154
2 0.6558423 -0.2832329 0.0775799 0.6643329 -0.2056530
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
4 -0.2669909 -0.7243584 0.1567226 -0.2392666 -0.5676357
5 0.2392666 -0.2372408 0.7459331 -0.2669909 0.5086924
occupations
0.215 0.040 0.040 0.000 0.081
0.040 0.394 -0.040 0.070 0.040
0.040 -0.040 0.394 -0.070 0.040
0.000 0.070 -0.070 0.215 0.000
0.081 0.040 0.040 0.000 0.394
atom 4 spin 2
eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874
eigenvectors
1 0.1587773 0.5087882 0.2868257 0.0255744 0.7956138
2 -0.0255744 0.6249467 -0.7530968 0.1587773 -0.1281501
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
4 -0.6407468 -0.0438737 0.1291211 0.7507192 0.0852474
5 -0.7507192 0.1237657 -0.0238871 -0.6407468 0.0998786
occupations
0.975 -0.003 -0.003 0.000 -0.005
-0.003 0.944 0.007 -0.004 -0.007
-0.003 0.007 0.944 0.004 -0.007
0.000 -0.004 0.004 0.975 0.000
-0.005 -0.007 -0.007 0.000 0.944
nsum = 12.7898212
exit write_ns
total cpu time spent up to now is 3.96 secs
total energy = -173.00617730 Ry
Harris-Foulkes estimate = -174.32384470 Ry
estimated scf accuracy < 2.94572605 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 6.80 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 5.25 secs
total energy = -172.46436603 Ry
Harris-Foulkes estimate = -174.58514605 Ry
estimated scf accuracy < 14.55420212 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.93 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.8
total cpu time spent up to now is 6.54 secs
total energy = -173.86001251 Ry
Harris-Foulkes estimate = -173.95907553 Ry
estimated scf accuracy < 0.99382620 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 6.05 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.55E-03, avg # of iterations = 1.0
total cpu time spent up to now is 7.81 secs
total energy = -173.77255150 Ry
Harris-Foulkes estimate = -173.87912431 Ry
estimated scf accuracy < 0.45302226 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 5.82 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.62E-03, avg # of iterations = 1.8
total cpu time spent up to now is 9.09 secs
total energy = -173.93946081 Ry
Harris-Foulkes estimate = -174.10067855 Ry
estimated scf accuracy < 5.71092426 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 3.75 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.62E-03, avg # of iterations = 1.0
total cpu time spent up to now is 10.33 secs
total energy = -173.96486855 Ry
Harris-Foulkes estimate = -173.96940675 Ry
estimated scf accuracy < 2.16341175 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.19 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.62E-03, avg # of iterations = 1.0
total cpu time spent up to now is 11.58 secs
total energy = -173.91995476 Ry
Harris-Foulkes estimate = -173.96682123 Ry
estimated scf accuracy < 1.90519977 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.20 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.62E-03, avg # of iterations = 1.0
total cpu time spent up to now is 12.84 secs
total energy = -173.91711823 Ry
Harris-Foulkes estimate = -173.93441900 Ry
estimated scf accuracy < 0.57432529 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.36 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.62E-03, avg # of iterations = 1.0
total cpu time spent up to now is 14.09 secs
total energy = -173.91795188 Ry
Harris-Foulkes estimate = -173.92192270 Ry
estimated scf accuracy < 0.16960869 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.47 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.06E-04, avg # of iterations = 1.0
total cpu time spent up to now is 15.34 secs
total energy = -173.92046958 Ry
Harris-Foulkes estimate = -173.91896318 Ry
estimated scf accuracy < 0.07163831 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.49 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 16.59 secs
total energy = -173.91682612 Ry
Harris-Foulkes estimate = -173.92071382 Ry
estimated scf accuracy < 0.08899755 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.42 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 17.85 secs
total energy = -173.91799828 Ry
Harris-Foulkes estimate = -173.91886874 Ry
estimated scf accuracy < 0.01047021 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.39 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.74E-05, avg # of iterations = 1.8
total cpu time spent up to now is 19.12 secs
total energy = -173.91866357 Ry
Harris-Foulkes estimate = -173.91882697 Ry
estimated scf accuracy < 0.00711596 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.46 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.54E-05, avg # of iterations = 1.0
total cpu time spent up to now is 20.36 secs
total energy = -173.91877957 Ry
Harris-Foulkes estimate = -173.91875761 Ry
estimated scf accuracy < 0.00088837 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.42 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.17E-06, avg # of iterations = 1.0
total cpu time spent up to now is 21.61 secs
total energy = -173.91888764 Ry
Harris-Foulkes estimate = -173.91884810 Ry
estimated scf accuracy < 0.00007587 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.38 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.71E-07, avg # of iterations = 3.0
total cpu time spent up to now is 23.03 secs
total energy = -173.91893964 Ry
Harris-Foulkes estimate = -173.91891421 Ry
estimated scf accuracy < 0.00005814 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.38 Bohr mag/cell
iteration # 17 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 24.27 secs
total energy = -173.91894151 Ry
Harris-Foulkes estimate = -173.91895868 Ry
estimated scf accuracy < 0.00054441 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.37 Bohr mag/cell
iteration # 18 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.08E-07, avg # of iterations = 2.0
total cpu time spent up to now is 25.61 secs
total energy = -173.91897959 Ry
Harris-Foulkes estimate = -173.91898230 Ry
estimated scf accuracy < 0.00013136 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.37 Bohr mag/cell
iteration # 19 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 26.87 secs
total energy = -173.91898290 Ry
Harris-Foulkes estimate = -173.91898249 Ry
estimated scf accuracy < 0.00001722 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.37 Bohr mag/cell
iteration # 20 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.15E-08, avg # of iterations = 1.1
total cpu time spent up to now is 28.14 secs
total energy = -173.91898764 Ry
Harris-Foulkes estimate = -173.91899029 Ry
estimated scf accuracy < 0.00003370 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.37 Bohr mag/cell
iteration # 21 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.15E-08, avg # of iterations = 1.0
total cpu time spent up to now is 29.42 secs
total energy = -173.91898983 Ry
Harris-Foulkes estimate = -173.91898958 Ry
estimated scf accuracy < 0.00000383 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.37 Bohr mag/cell
iteration # 22 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.37E-08, avg # of iterations = 2.1
total cpu time spent up to now is 30.67 secs
End of self-consistent calculation
enter write_ns
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
atom 3 Tr[ns(na)]= 7.4063043
atom 3 spin 1
eigenvalues: 0.8883700 0.8883700 0.9300350 0.9741636 0.9741636
eigenvectors
1 -0.2302003 -0.6320408 -0.0951775 -0.0981170 -0.7272183
2 0.0981170 -0.4748105 0.7847687 -0.2302003 0.3099582
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
4 -0.5858747 -0.0790517 0.2026904 0.7707994 0.1236387
5 -0.7707994 0.1884062 -0.0257423 -0.5858747 0.1626639
occupations
0.969 -0.008 -0.008 0.000 -0.017
-0.008 0.906 0.012 -0.015 -0.012
-0.008 0.012 0.906 0.015 -0.012
0.000 -0.015 0.015 0.969 0.000
-0.017 -0.012 -0.012 0.000 0.906
atom 3 spin 2
eigenvalues: 0.2809897 0.2809897 0.7296902 0.7297663 0.7297663
eigenvectors
1 0.6642275 0.0542951 -0.1810417 -0.7120485 -0.1267467
2 0.7120485 -0.1777017 0.0418299 0.6642275 -0.1358718
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
4 -0.1958256 -0.6928626 0.0087012 -0.1159358 -0.6841614
5 0.1159358 -0.3899772 0.7950252 -0.1958256 0.4050481
occupations
0.304 0.041 0.041 0.000 0.081
0.041 0.714 0.008 0.070 -0.008
0.041 0.008 0.714 -0.070 -0.008
0.000 0.070 -0.070 0.304 0.000
0.081 -0.008 -0.008 0.000 0.714
atom 4 Tr[ns(na)]= 7.4062810
atom 4 spin 1
eigenvalues: 0.2809867 0.2809867 0.7296910 0.7297571 0.7297571
eigenvectors
1 -0.8253214 -0.0066554 0.1641438 0.5167732 0.1574884
2 -0.5167732 0.1856945 -0.0870834 -0.8253214 0.0986110
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
4 -0.1800627 -0.7356074 0.1065257 -0.1391672 -0.6290818
5 0.1391672 -0.3016979 0.7879037 -0.1800627 0.4862058
occupations
0.304 0.041 0.041 0.000 0.081
0.041 0.714 0.008 0.070 -0.008
0.041 0.008 0.714 -0.070 -0.008
0.000 0.070 -0.070 0.304 0.000
0.081 -0.008 -0.008 0.000 0.714
atom 4 spin 2
eigenvalues: 0.8883707 0.8883707 0.9300334 0.9741639 0.9741639
eigenvectors
1 -0.2255923 -0.6526499 -0.0599691 -0.1083246 -0.7126189
2 0.1083246 -0.4460539 0.7882383 -0.2255923 0.3421844
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
4 -0.5773569 -0.0811242 0.2029727 0.7771955 0.1218485
5 -0.7771955 0.1875356 -0.0235121 -0.5773569 0.1640235
occupations
0.969 -0.008 -0.008 0.000 -0.017
-0.008 0.906 0.012 -0.015 -0.012
-0.008 0.012 0.906 0.015 -0.012
0.000 -0.015 0.015 0.969 0.000
-0.017 -0.012 -0.012 0.000 0.906
nsum = 14.8125853
exit write_ns
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-13.6434 -6.5276 -1.7823 -1.7823 -0.2917 3.6747 3.6747 6.5193
7.3546 7.3546 7.6453 8.9465 9.3987 9.3987 10.8292 10.8292
11.1747 12.1062 12.1062 17.5276
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-13.2668 -6.0078 -1.3680 -0.0985 1.6862 3.6992 4.3551 4.9140
5.3581 6.2012 6.7608 8.1535 8.4318 8.7046 9.6565 9.9327
10.8922 11.5357 17.0443 17.3998
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-13.2620 -5.9644 -1.4339 -0.0960 1.4910 4.1783 4.3512 4.7572
5.0058 6.2581 6.7785 8.1766 8.8207 8.9779 9.3469 10.0976
10.9537 11.6527 15.6543 16.6280
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-13.6883 -6.5116 -1.7783 -1.7783 0.0760 3.6799 3.6799 5.6388
7.0916 7.3105 7.3105 9.4181 9.4181 9.8232 10.8378 10.8378
12.0806 12.0806 13.0995 14.1959
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-13.6434 -6.5276 -1.7823 -1.7823 -0.2917 3.6747 3.6747 6.5194
7.3546 7.3546 7.6453 8.9465 9.3987 9.3987 10.8292 10.8292
11.1747 12.1062 12.1062 17.5276
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-13.2668 -6.0078 -1.3680 -0.0985 1.6862 3.6992 4.3551 4.9140
5.3581 6.2012 6.7608 8.1535 8.4318 8.7046 9.6565 9.9327
10.8921 11.5356 17.0443 17.3998
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-13.2620 -5.9644 -1.4339 -0.0960 1.4910 4.1783 4.3512 4.7572
5.0058 6.2582 6.7785 8.1766 8.8207 8.9779 9.3469 10.0976
10.9536 11.6526 15.6543 16.6280
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-13.6883 -6.5116 -1.7783 -1.7783 0.0760 3.6799 3.6799 5.6388
7.0916 7.3105 7.3105 9.4181 9.4181 9.8232 10.8378 10.8378
12.0806 12.0806 13.0995 14.1959
the Fermi energy is 9.4380 ev
! total energy = -173.91899188 Ry
Harris-Foulkes estimate = -173.91899200 Ry
estimated scf accuracy < 0.00000052 Ry
The total energy is the sum of the following terms:
one-electron contribution = -41.23776895 Ry
hartree contribution = 47.34975518 Ry
xc contribution = -66.06617324 Ry
ewald contribution = -114.37446642 Ry
Hubbard energy = 0.41385169 Ry
smearing contrib. (-TS) = -0.00419014 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.37 Bohr mag/cell
convergence has been achieved in 22 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000541 -0.00000541 -0.00000541
atom 2 type 1 force = -0.00000596 -0.00000596 -0.00000596
atom 3 type 2 force = -0.22229675 -0.22229675 -0.22229675
atom 4 type 3 force = 0.22230812 0.22230812 0.22230812
Total force = 0.544528 Total SCF correction = 0.000411
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 362.42
0.00246371 -0.00139082 -0.00139082 362.42 -204.60 -204.60
-0.00139082 0.00246371 -0.00139082 -204.60 362.42 -204.60
-0.00139082 -0.00139082 0.00246371 -204.60 -204.60 362.42
Writing output data file pwscf.save
PWSCF : 34.09s CPU time, 34.72s wall time
init_run : 2.46s CPU
electrons : 28.12s CPU
forces : 0.59s CPU
stress : 2.75s CPU
Called by init_run:
wfcinit : 0.32s CPU
potinit : 0.09s CPU
Called by electrons:
c_bands : 14.15s CPU ( 22 calls, 0.643 s avg)
sum_band : 8.58s CPU ( 22 calls, 0.390 s avg)
v_of_rho : 0.97s CPU ( 23 calls, 0.042 s avg)
newd : 3.33s CPU ( 23 calls, 0.145 s avg)
mix_rho : 0.44s CPU ( 22 calls, 0.020 s avg)
Called by c_bands:
init_us_2 : 0.36s CPU ( 464 calls, 0.001 s avg)
cegterg : 13.49s CPU ( 176 calls, 0.077 s avg)
Called by *egterg:
h_psi : 12.18s CPU ( 432 calls, 0.028 s avg)
s_psi : 0.35s CPU ( 520 calls, 0.001 s avg)
g_psi : 0.11s CPU ( 248 calls, 0.000 s avg)
cdiaghg : 0.33s CPU ( 424 calls, 0.001 s avg)
Called by h_psi:
add_vuspsi : 0.32s CPU ( 432 calls, 0.001 s avg)
General routines
calbec : 0.77s CPU ( 1296 calls, 0.001 s avg)
cft3 : 1.09s CPU ( 347 calls, 0.003 s avg)
cft3s : 11.32s CPU ( 18386 calls, 0.001 s avg)
interpolate : 0.49s CPU ( 90 calls, 0.005 s avg)
davcio : 0.01s CPU ( 1344 calls, 0.000 s avg)
--- NEW FILE: lda+U_gamma.in ---
&control
calculation = 'scf'
tstress=.true.
tprnfor=.true.
/
&system
ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
starting_magnetization(1)= 0.0,
starting_magnetization(2)= 0.5,
starting_magnetization(3)=-0.5,
occupations='smearing', smearing='gauss', degauss=0.01,
nspin=2,
lda_plus_u=.true. Hubbard_U(2)=4.3, Hubbard_U(3)=4.3,
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.3
conv_thr = 1.0d-6
mixing_fixed_ns = 0
/
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
O1 1. O.pz-rrkjus.UPF
Fe1 1. Fe.pz-nd-rrkjus.UPF
Fe2 1. Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
O1 0.25 0.25 0.25
O1 0.75 0.75 0.75
Fe1 0.05 0.05 0.05
Fe2 0.45 0.45 0.45
K_POINTS {gamma}
--- NEW FILE: lda+U_gamma.ref ---
Program PWSCF v.4.1CVS starts ...
Today is 4May2009 at 14:46:42
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 O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
gamma-point specific algorithms are used
bravais-lattice index = 0
[...988 lines suppressed...]
Called by c_bands:
init_us_2 : 0.08s CPU ( 212 calls, 0.000 s avg)
regterg : 3.20s CPU ( 92 calls, 0.035 s avg)
Called by *egterg:
h_psi : 2.92s CPU ( 203 calls, 0.014 s avg)
s_psi : 0.04s CPU ( 225 calls, 0.000 s avg)
g_psi : 0.03s CPU ( 109 calls, 0.000 s avg)
rdiaghg : 0.11s CPU ( 201 calls, 0.001 s avg)
Called by h_psi:
add_vuspsi : 0.03s CPU ( 203 calls, 0.000 s avg)
General routines
calbec : 0.09s CPU ( 568 calls, 0.000 s avg)
cft3 : 2.24s CPU ( 707 calls, 0.003 s avg)
cft3s : 2.98s CPU ( 4892 calls, 0.001 s avg)
interpolate : 0.99s CPU ( 186 calls, 0.005 s avg)
davcio : 0.01s CPU ( 624 calls, 0.000 s avg)
Index: README
===================================================================
RCS file: /cvsroot/q-e/espresso/tests/README,v
retrieving revision 1.12
retrieving revision 1.13
diff -u -d -r1.12 -r1.13
--- README 17 Mar 2009 17:24:19 -0000 1.12
+++ README 4 May 2009 13:21:25 -0000 1.13
@@ -16,6 +16,7 @@
lattice H_2 all bravais lattices, CELL_PARAMETERS, a b c parameters
Gamma and automatic k-points
lda+U FeO LDA+U with standard and user-defined occupancies
+ forces and stresses, gamma-only case
lsda Ni fcc LSDA with starting magnetization and free occupancies
core corrections
davidson and cg diagonalizations
More information about the Q-e-commits
mailing list