scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/tests/lattice-ibrav14-kauto.ref

203 lines
7.5 KiB
Plaintext
Raw Blame History

Program PWSCF v.3.2cvs starts ...
Today is 4Sep2007 at 22: 3: 1
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
bravais-lattice index = 14
lattice parameter (a_0) = 10.0000 a.u.
unit-cell volume = 2801.4282 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 2.00
number of Kohn-Sham states= 1
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 PZ NOGX NOGC (1100)
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
celldm(4)= 0.100000 celldm(5)= 0.200000 celldm(6)= 0.300000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.450000 1.430909 0.000000 )
a(3) = ( 0.400000 0.083863 1.957796 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 -0.314485 -0.190840 )
b(2) = ( 0.000000 0.698857 -0.029936 )
b(3) = ( 0.000000 0.000000 0.510778 )
PseudoPot. # 1 for H read from file H.vbc.UPF
Pseudo is Norm-conserving, Zval = 1.0
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
H 1.00 1.00080 H ( 1.00)
2 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
number of k points= 4
cart. coord. in units 2pi/a_0
k( 1) = ( 0.2500000 0.0960928 0.0725006), wk = 0.5000000
k( 2) = ( 0.2500000 0.0960928 -0.1828886), wk = 0.5000000
k( 3) = ( 0.2500000 -0.2533355 0.0874684), wk = 0.5000000
k( 4) = ( 0.2500000 -0.2533355 -0.1679207), wk = 0.5000000
G cutoff = 253.3030 ( 47345 G-vectors) FFT grid: ( 32, 48, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.09 Mb ( 5923, 1)
NL pseudopotentials 0.00 Mb ( 5923, 0)
Each V/rho on FFT grid 1.50 Mb ( 98304)
Each G-vector array 0.36 Mb ( 47345)
G-vector shells 0.10 Mb ( 13384)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.36 Mb ( 5923, 4)
Each subspace H/S matrix 0.00 Mb ( 4, 4)
Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
Arrays for rho mixing 12.00 Mb ( 98304, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.003955
starting charge 1.99995, renormalised to 2.00000
negative rho (up, down): 0.395E-02 0.000E+00
Starting wfc are 2 atomic wfcs
total cpu time spent up to now is 0.58 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.115E-02 0.000E+00
total cpu time spent up to now is 0.90 secs
total energy = -2.22014674 Ry
Harris-Foulkes estimate = -2.29038278 Ry
estimated scf accuracy < 0.13323438 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.66E-03, avg # of iterations = 1.0
negative rho (up, down): 0.246E-03 0.000E+00
total cpu time spent up to now is 1.16 secs
total energy = -2.23112991 Ry
Harris-Foulkes estimate = -2.23158233 Ry
estimated scf accuracy < 0.00100482 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.02E-05, avg # of iterations = 2.0
negative rho (up, down): 0.313E-04 0.000E+00
total cpu time spent up to now is 1.48 secs
total energy = -2.23142247 Ry
Harris-Foulkes estimate = -2.23142364 Ry
estimated scf accuracy < 0.00001142 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.70 secs
End of self-consistent calculation
k = 0.2500 0.0961 0.0725 ( 5923 PWs) bands (ev):
-10.2823
k = 0.2500 0.0961-0.1829 ( 5918 PWs) bands (ev):
-10.2817
k = 0.2500-0.2533 0.0875 ( 5918 PWs) bands (ev):
-10.2819
k = 0.2500-0.2533-0.1679 ( 5922 PWs) bands (ev):
-10.2821
! total energy = -2.23142358 Ry
Harris-Foulkes estimate = -2.23142352 Ry
estimated scf accuracy < 0.00000039 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.65344638 Ry
hartree contribution = 1.92956250 Ry
xc contribution = -1.31441764 Ry
ewald contribution = 0.80687794 Ry
convergence has been achieved in 4 iterations
Writing output data file pwscf.save
PWSCF : 1.85s CPU time, 2.03s wall time
init_run : 0.57s CPU
electrons : 1.12s CPU
electrons : 1.12s CPU
c_bands : 0.57s CPU ( 4 calls, 0.142 s avg)
sum_band : 0.17s CPU ( 4 calls, 0.043 s avg)
v_of_rho : 0.24s CPU ( 5 calls, 0.049 s avg)
v_h : 0.06s CPU ( 5 calls, 0.012 s avg)
v_xc : 0.19s CPU ( 5 calls, 0.037 s avg)
mix_rho : 0.03s CPU ( 4 calls, 0.006 s avg)
c_bands : 0.57s CPU ( 4 calls, 0.142 s avg)
cegterg : 0.57s CPU ( 16 calls, 0.035 s avg)
sum_band : 0.17s CPU ( 4 calls, 0.043 s avg)
wfcrot : 0.11s CPU ( 4 calls, 0.027 s avg)
cegterg : 0.57s CPU ( 16 calls, 0.035 s avg)
h_psi : 0.62s CPU ( 44 calls, 0.014 s avg)
g_psi : 0.01s CPU ( 24 calls, 0.000 s avg)
overlap : 0.01s CPU ( 24 calls, 0.000 s avg)
diaghg : 0.00s CPU ( 40 calls, 0.000 s avg)
update : 0.01s CPU ( 24 calls, 0.000 s avg)
last : 0.00s CPU ( 16 calls, 0.000 s avg)
h_psi : 0.62s CPU ( 44 calls, 0.014 s avg)
init : 0.00s CPU ( 44 calls, 0.000 s avg)
firstfft : 0.30s CPU ( 48 calls, 0.006 s avg)
secondfft : 0.28s CPU ( 48 calls, 0.006 s avg)
General routines
cft3 : 0.12s CPU ( 15 calls, 0.008 s avg)
cft3s : 0.62s CPU ( 112 calls, 0.006 s avg)
davcio : 0.00s CPU ( 52 calls, 0.000 s avg)
Reference in New Issue View Git Blame Copy Permalink