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quantum-espresso/tests/paw-bfgs.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:36:43
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 = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC (1434)
nstep = 50
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
PseudoPot. # 2 for H read from file H.pbe-paw_kj.UPF
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 16.00000 O( 1.00)
H 1.00 1.00000 H( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.100
H -0.100
4 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 H tau( 1) = ( 0.0446536 -0.0583088 0.0000000 )
2 H tau( 2) = ( 0.0446536 0.0583088 0.0000000 )
3 O tau( 3) = ( -0.0005072 0.0000000 0.0000000 )
number of k points= 2 gaussian broad. (Ry)= 0.0050 ngauss = 0
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 = 1583.1435 ( 32978 G-vectors) FFT grid: ( 60, 60, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.51 Mb ( 4146, 8)
NL pseudopotentials 0.76 Mb ( 4146, 12)
Each V/rho on FFT grid 6.59 Mb ( 216000, 2)
Each G-vector array 0.25 Mb ( 32978)
G-vector shells 0.00 Mb ( 530)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.01 Mb ( 4146, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 12, 8)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.007358
Check: negative starting charge=(component2): -0.006806
starting charge 7.99999, renormalised to 8.00000
negative rho (up, down): 0.736E-02 0.681E-02
Starting wfc are 6 atomic + 2 random wfc
total cpu time spent up to now is 1.84 secs
per-process dynamical memory: 45.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
negative rho (up, down): 0.120E-01 0.116E-01
total cpu time spent up to now is 2.98 secs
total energy = -43.79502711 Ry
Harris-Foulkes estimate = -44.11285405 Ry
estimated scf accuracy < 0.46528569 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.12 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.82E-03, avg # of iterations = 2.0
negative rho (up, down): 0.114E-01 0.112E-01
total cpu time spent up to now is 4.02 secs
total energy = -43.87287148 Ry
Harris-Foulkes estimate = -44.10471192 Ry
estimated scf accuracy < 0.50959886 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.08 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.82E-03, avg # of iterations = 2.0
negative rho (up, down): 0.135E-01 0.134E-01
total cpu time spent up to now is 5.04 secs
total energy = -43.97644151 Ry
Harris-Foulkes estimate = -43.97930833 Ry
estimated scf accuracy < 0.00742519 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.06 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.28E-05, avg # of iterations = 7.5
negative rho (up, down): 0.131E-01 0.131E-01
total cpu time spent up to now is 6.25 secs
total energy = -43.97825145 Ry
Harris-Foulkes estimate = -43.97852158 Ry
estimated scf accuracy < 0.00073218 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.15E-06, avg # of iterations = 6.5
negative rho (up, down): 0.130E-01 0.130E-01
total cpu time spent up to now is 7.38 secs
total energy = -43.97828028 Ry
Harris-Foulkes estimate = -43.97829719 Ry
estimated scf accuracy < 0.00008053 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-06, avg # of iterations = 6.5
negative rho (up, down): 0.130E-01 0.130E-01
total cpu time spent up to now is 8.54 secs
total energy = -43.97829512 Ry
Harris-Foulkes estimate = -43.97829238 Ry
estimated scf accuracy < 0.00000179 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.23E-08, avg # of iterations = 2.0
negative rho (up, down): 0.130E-01 0.130E-01
27 -2.000000 2.000000 -2.000000 0.757153E-03 0.527823E-04
28 2.000000 2.000000 2.000000 0.757153E-03 -0.527823E-04
29 -2.000000 -2.000000 2.000000 0.757153E-03 0.527823E-04
30 -2.000000 2.000000 2.000000 0.757153E-03 0.527823E-04
total cpu time spent up to now is 9.49 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev):
-25.0570 -12.8503 -9.0718 -7.0264 -1.3050 0.6343 0.9063 1.4938
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev):
-25.0564 -12.8503 -9.0715 -7.0264 -1.3049 0.6342 0.9062 1.4945
the Fermi energy is -5.0754 ev
! total energy = -43.97829666 Ry
Harris-Foulkes estimate = -43.97829715 Ry
estimated scf accuracy < 0.00000098 Ry
total all-electron energy = -152.739043 Ry
The total energy is the sum of the following terms:
one-electron contribution = -58.59511828 Ry
hartree contribution = 30.92255192 Ry
xc contribution = -8.39917787 Ry
ewald contribution = 2.01807976 Ry
one-center paw contrib. = -9.92463218 Ry
smearing contrib. (-TS) = 0.00000000 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.130E-01 0.130E-01
atom 1 type 2 force = 0.00003151 0.00016852 0.00000000
atom 2 type 2 force = 0.00003151 -0.00016852 0.00000000
atom 3 type 1 force = -0.00006303 0.00000000 0.00000000
Total force = 0.000251 Total SCF correction = 0.001228
SCF correction compared to forces is too large, reduce conv_thr
BFGS Geometry Optimization
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 0.10E-03, force < 0.10E-02)
End of BFGS Geometry Optimization
Final energy = -43.9782966550 Ry
ATOMIC_POSITIONS (bohr)
H 1.116339788 -1.457719099 0.000000000
H 1.116339788 1.457719099 0.000000000
O -0.012679577 0.000000000 0.000000000
Writing output data file pwscf.save
PWSCF : 10.13s CPU time, 10.39s wall time
init_run : 1.53s CPU
electrons : 7.65s CPU
forces : 0.53s CPU
Called by init_run:
wfcinit : 0.08s CPU
potinit : 0.60s CPU
Called by electrons:
c_bands : 1.90s CPU ( 7 calls, 0.271 s avg)
sum_band : 1.02s CPU ( 7 calls, 0.146 s avg)
v_of_rho : 3.01s CPU ( 8 calls, 0.376 s avg)
newd : 0.37s CPU ( 8 calls, 0.046 s avg)
mix_rho : 0.28s CPU ( 7 calls, 0.041 s avg)
Called by c_bands:
init_us_2 : 0.06s CPU ( 32 calls, 0.002 s avg)
regterg : 1.85s CPU ( 14 calls, 0.132 s avg)
Called by *egterg:
h_psi : 1.65s CPU ( 79 calls, 0.021 s avg)
s_psi : 0.01s CPU ( 79 calls, 0.000 s avg)
g_psi : 0.04s CPU ( 63 calls, 0.001 s avg)
rdiaghg : 0.01s CPU ( 77 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 79 calls, 0.000 s avg)
General routines
calbec : 0.05s CPU ( 101 calls, 0.000 s avg)
cft3 : 1.15s CPU ( 201 calls, 0.006 s avg)
cft3s : 1.42s CPU ( 454 calls, 0.003 s avg)
davcio : 0.00s CPU ( 46 calls, 0.000 s avg)
PAW routines
PAW_pot : 1.36s CPU ( 8 calls, 0.170 s avg)
PAW_ddot : 0.08s CPU ( 57 calls, 0.001 s avg)
PAW_symme : 0.00s CPU ( 8 calls, 0.000 s avg)
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