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quantum-espresso/tests/paw-atom_spin.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:36:20
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
Waiting for input...
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 PW PBX PBC (1434)
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.pbe-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): -0.000870
Check: negative starting charge=(component2): -0.000870
starting charge 6.00001, renormalised to 6.00000
negative rho (up, down): 0.870E-03 0.870E-03
Starting wfc are 4 atomic + 3 random wfc
total cpu time spent up to now is 1.74 secs
per-process dynamical memory: 52.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 0.133E-02 0.141E-02
total cpu time spent up to now is 3.00 secs
total energy = -41.23963801 Ry
Harris-Foulkes estimate = -41.12629178 Ry
estimated scf accuracy < 0.14063754 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-03, avg # of iterations = 1.0
negative rho (up, down): 0.166E-02 0.210E-02
total cpu time spent up to now is 4.02 secs
total energy = -41.26324233 Ry
Harris-Foulkes estimate = -41.24455431 Ry
estimated scf accuracy < 0.01392493 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.32E-04, avg # of iterations = 1.5
negative rho (up, down): 0.168E-02 0.203E-02
total cpu time spent up to now is 5.07 secs
total energy = -41.26481319 Ry
Harris-Foulkes estimate = -41.26485648 Ry
estimated scf accuracy < 0.00042934 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 7.16E-06, avg # of iterations = 18.0
negative rho (up, down): 0.173E-02 0.199E-02
total cpu time spent up to now is 6.61 secs
total energy = -41.26497792 Ry
Harris-Foulkes estimate = -41.26494823 Ry
estimated scf accuracy < 0.00006992 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.17E-06, avg # of iterations = 19.5
negative rho (up, down): 0.173E-02 0.197E-02
total cpu time spent up to now is 8.14 secs
total energy = -41.26498986 Ry
Harris-Foulkes estimate = -41.26498938 Ry
estimated scf accuracy < 0.00000120 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-08, avg # of iterations = 2.0
negative rho (up, down): 0.173E-02 0.197E-02
27 -2.000000 2.000000 -2.000000 0.814884E-03 0.779617E-10
28 2.000000 2.000000 2.000000 0.815774E-03 0.240360E-09
29 -2.000000 -2.000000 2.000000 0.815228E-03 0.733918E-10
30 -2.000000 2.000000 2.000000 0.816689E-03 0.437096E-09
total cpu time spent up to now is 9.12 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-24.9923 -10.7240 -10.7239 -8.6398 -0.6269 1.7945 1.7958
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-21.3924 -7.4206 -6.3347 -6.3336 -0.5131 1.9274 2.0678
highest occupied, lowest unoccupied level (ev): -7.4206 -6.3347
! total energy = -41.26499106 Ry
Harris-Foulkes estimate = -41.26499028 Ry
estimated scf accuracy < 0.00000071 Ry
total all-electron energy = -150.025737 Ry
The total energy is the sum of the following terms:
one-electron contribution = -38.87508898 Ry
hartree contribution = 20.87698787 Ry
xc contribution = -6.69514815 Ry
ewald contribution = -6.60220143 Ry
one-center paw contrib. = -9.96954037 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
convergence has been achieved in 6 iterations
Writing output data file pwscf.save
PWSCF : 9.21s CPU time, 9.46s wall time
init_run : 1.51s CPU
electrons : 7.37s CPU
Called by init_run:
wfcinit : 0.09s CPU
potinit : 0.59s CPU
Called by electrons:
c_bands : 2.34s CPU ( 6 calls, 0.390 s avg)
sum_band : 0.81s CPU ( 6 calls, 0.136 s avg)
v_of_rho : 2.72s CPU ( 7 calls, 0.388 s avg)
newd : 0.39s CPU ( 7 calls, 0.055 s avg)
mix_rho : 0.26s CPU ( 6 calls, 0.043 s avg)
Called by c_bands:
init_us_2 : 0.05s CPU ( 26 calls, 0.002 s avg)
regterg : 2.29s CPU ( 12 calls, 0.191 s avg)
Called by *egterg:
h_psi : 2.02s CPU ( 112 calls, 0.018 s avg)
s_psi : 0.01s CPU ( 112 calls, 0.000 s avg)
g_psi : 0.06s CPU ( 98 calls, 0.001 s avg)
rdiaghg : 0.02s CPU ( 110 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 112 calls, 0.000 s avg)
General routines
calbec : 0.05s CPU ( 124 calls, 0.000 s avg)
cft3 : 0.81s CPU ( 159 calls, 0.005 s avg)
cft3s : 1.58s CPU ( 460 calls, 0.003 s avg)
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
PAW routines
PAW_pot : 1.14s CPU ( 7 calls, 0.164 s avg)
PAW_ddot : 0.04s CPU ( 36 calls, 0.001 s avg)
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