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qmcpack/tests/solids/hcpBe_1x1x1_pp/dft-inputs/scf.out

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Program PWSCF v.4.2 starts on 31Oct2014 at 13:24:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 16 processors
R & G space division: proc/pool = 16
EXPERIMENTAL VERSION WITH EXACT EXCHANGE
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...
XC functional enforced from input :
Exchange-correlation = LDA (1100)
EXX-fraction = 0.00
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
file Be.BFD.upf: wavefunction(s) 0s 0p renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few electrons for parallel algorithm: we need # of bands >= SQRT(nproc)
a serial algorithm will be used
Planes per process (thick) : nr3 = 72 npp = 5 ncplane = 2025
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 5 80 3672 5 80 3672 19 455
2 5 80 3672 5 80 3672 19 455
3 5 80 3672 5 80 3672 19 455
4 5 80 3672 5 80 3672 19 455
5 5 80 3672 5 80 3672 19 455
6 5 80 3672 5 80 3672 19 455
7 5 81 3677 5 81 3677 19 455
8 5 81 3677 5 81 3677 20 462
9 4 80 3670 4 80 3670 20 462
10 4 80 3670 4 80 3670 20 462
11 4 80 3670 4 80 3670 20 462
12 4 80 3670 4 80 3670 20 462
13 4 80 3670 4 80 3670 20 462
14 4 81 3675 4 81 3675 20 462
15 4 81 3675 4 81 3675 20 462
16 4 81 3675 4 81 3675 20 462
tot 72 1285 58761 72 1285 58761 313 7343
bravais-lattice index = 0
lattice parameter (a_0) = 1.0000 a.u.
unit-cell volume = 109.9772 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 2.00
number of Kohn-Sham states= 5
kinetic-energy cutoff = 250.0000 Ry
charge density cutoff = 1000.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA (1100)
EXX-fraction = 0.00
celldm(1)= 1.000000 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) = ( 4.327473 0.000000 0.000000 )
a(2) = ( -2.163736 3.747701 0.000000 )
a(3) = ( 0.000000 0.000000 6.781150 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.231082 0.133415 0.000000 )
b(2) = ( 0.000000 0.266830 0.000000 )
b(3) = ( 0.000000 0.000000 0.147468 )
PseudoPot. # 1 for Be read from file Be.BFD.upf
Pseudo is Norm-conserving, Zval = 2.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 2000 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
Be 2.00 9.01220 Be( 1.00)
No symmetry found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class:
E 1
Cartesian axes
site n. atom positions (a_0 units)
1 Be tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Be tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1 gaussian broad. (Ry)= 0.0001 ngauss = -99
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 25.3303 ( 58761 G-vectors) FFT grid: ( 45, 45, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.03 Mb ( 455, 5)
NL pseudopotentials 0.01 Mb ( 455, 1)
Each V/rho on FFT grid 0.15 Mb ( 10125)
Each G-vector array 0.03 Mb ( 3672)
G-vector shells 0.01 Mb ( 1676)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 455, 20)
Each subspace H/S matrix 0.01 Mb ( 20, 20)
Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 5)
Arrays for rho mixing 1.24 Mb ( 10125, 8)
Initial potential from superposition of free atoms
starting charge 0.15914, renormalised to 2.00000
Starting wfc are 4 atomic + 1 random wfc
total cpu time spent up to now is 0.14 secs
per-process dynamical memory: 2.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 250.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.03E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.18 secs
total energy = -2.79696832 Ry
Harris-Foulkes estimate = -2.79847747 Ry
estimated scf accuracy < 0.00628819 Ry
iteration # 2 ecut= 250.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.14E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.20 secs
total energy = -2.79748008 Ry
Harris-Foulkes estimate = -2.79743803 Ry
estimated scf accuracy < 0.00024829 Ry
iteration # 3 ecut= 250.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.22 secs
total energy = -2.79748496 Ry
Harris-Foulkes estimate = -2.79748143 Ry
estimated scf accuracy < 0.00001506 Ry
iteration # 4 ecut= 250.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.53E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.23 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7343 PWs) bands (ev):
-5.5792 3.3453 8.2300 19.9533 19.9533
occupation numbers
2.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 0.8026 ev
! total energy = -2.79748507 Ry
Harris-Foulkes estimate = -2.79748507 Ry
estimated scf accuracy < 1.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.20801408 Ry
hartree contribution = 0.13650850 Ry
xc contribution = -0.99898481 Ry
ewald contribution = -2.14302284 Ry
- averaged Fock potential = 0.00000000 Ry
+ Fock energy = 0.00000000 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 4 iterations
Writing output data file pwscf.save
Writing output data file pwscf.save
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
electrons : 0.08s CPU 0.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 5 calls)
sum_band : 0.01s CPU 0.01s WALL ( 5 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 5 calls)
v_h : 0.00s CPU 0.00s WALL ( 5 calls)
v_xc : 0.00s CPU 0.00s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
cegterg : 0.03s CPU 0.03s WALL ( 5 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.02s CPU 0.03s WALL ( 13 calls)
g_psi : 0.00s CPU 0.00s WALL ( 7 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 11 calls)
cegterg:over : 0.00s CPU 0.00s WALL ( 7 calls)
cegterg:upda : 0.00s CPU 0.00s WALL ( 7 calls)
cegterg:last : 0.00s CPU 0.00s WALL ( 5 calls)
Called by h_psi:
h_psi:vloc : 0.02s CPU 0.03s WALL ( 13 calls)
h_psi:vnl : 0.00s CPU 0.00s WALL ( 13 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 13 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 13 calls)
cft3s : 0.03s CPU 0.04s WALL ( 170 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.01s WALL ( 170 calls)
EXX routines
PWSCF : 0.30s CPU time, 0.35s WALL time
This run was terminated on: 13:24:28 31Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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