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quantum-espresso/tests/paw-atom_spin_lda.ref

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Program PWSCF v.4.1CVS starts ...
Today is 21Nov2008 at 17:10: 5
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
gamma-point specific algorithms are used
bravais-lattice index = 2
lattice parameter (a_0) = 25.0000 a.u.
unit-cell volume = 3906.2500 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 7
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for O read from file O.lda-paw_kj.UPF
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1095 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
O 6.00 1.00000 O( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.000
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 1899.7722 ( 43454 G-vectors) FFT grid: ( 64, 64, 64)
Occupations read from input
Spin-up
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
Spin-down
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.58 Mb ( 5425, 7)
NL pseudopotentials 0.66 Mb ( 5425, 8)
Each V/rho on FFT grid 8.00 Mb ( 262144, 2)
Each G-vector array 0.33 Mb ( 43454)
G-vector shells 0.00 Mb ( 636)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.16 Mb ( 5425, 28)
Each subspace H/S matrix 0.01 Mb ( 28, 28)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 7)
Arrays for rho mixing 32.00 Mb ( 262144, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.007798
Check: negative starting charge=(component2): -0.007798
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.780E-02 0.780E-02
Starting wfc are 4 atomic + 3 random wfc
total cpu time spent up to now is 1.29 secs
per-process dynamical memory: 41.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
negative rho (up, down): 0.122E-01 0.694E-02
total cpu time spent up to now is 2.05 secs
total energy = -40.22343807 Ry
Harris-Foulkes estimate = -40.13459053 Ry
estimated scf accuracy < 0.14446231 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-03, avg # of iterations = 1.0
negative rho (up, down): 0.131E-01 0.454E-02
total cpu time spent up to now is 2.66 secs
total energy = -40.23114154 Ry
Harris-Foulkes estimate = -40.23199052 Ry
estimated scf accuracy < 0.16376968 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.04 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-03, avg # of iterations = 1.0
negative rho (up, down): 0.150E-01 0.514E-02
total cpu time spent up to now is 3.28 secs
total energy = -40.24142882 Ry
Harris-Foulkes estimate = -40.23497653 Ry
estimated scf accuracy < 0.04200364 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.04 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.00E-04, avg # of iterations = 2.0
negative rho (up, down): 0.151E-01 0.549E-02
total cpu time spent up to now is 3.93 secs
total energy = -40.24255989 Ry
Harris-Foulkes estimate = -40.24215958 Ry
estimated scf accuracy < 0.01865803 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.11E-04, avg # of iterations = 1.0
negative rho (up, down): 0.152E-01 0.625E-02
total cpu time spent up to now is 4.57 secs
total energy = -40.24325812 Ry
Harris-Foulkes estimate = -40.24266755 Ry
estimated scf accuracy < 0.01147867 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-04, avg # of iterations = 1.0
negative rho (up, down): 0.153E-01 0.733E-02
total cpu time spent up to now is 5.23 secs
total energy = -40.24381194 Ry
Harris-Foulkes estimate = -40.24334545 Ry
estimated scf accuracy < 0.00491153 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.19E-05, avg # of iterations = 2.0
negative rho (up, down): 0.153E-01 0.840E-02
total cpu time spent up to now is 5.93 secs
total energy = -40.24401801 Ry
Harris-Foulkes estimate = -40.24390929 Ry
estimated scf accuracy < 0.00104018 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.73E-05, avg # of iterations = 3.0
negative rho (up, down): 0.153E-01 0.840E-02
total cpu time spent up to now is 6.51 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-24.7106 -10.7433 -10.7431 -8.9573 -0.7761 1.7611 1.8064
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-21.5497 -7.3111 -7.0691 -7.0686 -0.7274 1.8081 1.8513
highest occupied, lowest unoccupied level (ev): -7.3111 -7.0691
! total energy = -40.24408950 Ry
Harris-Foulkes estimate = -40.24408959 Ry
estimated scf accuracy < 0.00000029 Ry
total all-electron energy = -149.044243 Ry
The total energy is the sum of the following terms:
one-electron contribution = -38.82096699 Ry
hartree contribution = 20.94886705 Ry
xc contribution = -6.51414595 Ry
ewald contribution = -6.60220143 Ry
one-center paw contrib. = -9.25564218 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
convergence has been achieved in 8 iterations
Writing output data file pwscf.save
PWSCF : 6.61s CPU time, 6.78s wall time
init_run : 1.07s CPU
electrons : 5.23s CPU
Called by init_run:
wfcinit : 0.09s CPU
potinit : 0.17s CPU
Called by electrons:
c_bands : 1.79s CPU ( 8 calls, 0.224 s avg)
sum_band : 1.09s CPU ( 8 calls, 0.136 s avg)
v_of_rho : 0.83s CPU ( 9 calls, 0.092 s avg)
newd : 0.51s CPU ( 9 calls, 0.057 s avg)
mix_rho : 0.46s CPU ( 8 calls, 0.057 s avg)
Called by c_bands:
init_us_2 : 0.06s CPU ( 34 calls, 0.002 s avg)
regterg : 1.73s CPU ( 16 calls, 0.108 s avg)
Called by *egterg:
h_psi : 1.62s CPU ( 50 calls, 0.032 s avg)
s_psi : 0.02s CPU ( 50 calls, 0.000 s avg)
g_psi : 0.04s CPU ( 32 calls, 0.001 s avg)
rdiaghg : 0.00s CPU ( 48 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 50 calls, 0.000 s avg)
General routines
calbec : 0.04s CPU ( 66 calls, 0.001 s avg)
cft3 : 0.42s CPU ( 79 calls, 0.005 s avg)
cft3s : 1.36s CPU ( 382 calls, 0.004 s avg)
davcio : 0.00s CPU ( 50 calls, 0.000 s avg)
PAW routines
PAW_pot : 0.29s CPU ( 9 calls, 0.032 s avg)
PAW_ddot : 0.12s CPU ( 85 calls, 0.001 s avg)
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