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/lsda.ref

454 lines
17 KiB
Plaintext
Raw Blame History

Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:32:31
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...
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
bravais-lattice index = 2
lattice parameter (a_0) = 6.4800 a.u.
unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 6.480000 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 Ni read from file Ni.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.700
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
cart. coord. in units 2pi/a_0
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 144, 9)
NL pseudopotentials 0.04 Mb ( 144, 18)
Each V/rho on FFT grid 0.48 Mb ( 15625, 2)
Each G-vector array 0.04 Mb ( 5601)
G-vector shells 0.00 Mb ( 104)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.08 Mb ( 144, 36)
Each subspace H/S matrix 0.02 Mb ( 36, 36)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 9)
Arrays for rho mixing 1.91 Mb ( 15625, 8)
Check: negative/imaginary core charge= -0.000015 0.000000
Initial potential from superposition of free atoms
starting charge 9.99966, renormalised to 10.00000
Starting wfc are 6 atomic + 3 random wfc
total cpu time spent up to now is 0.85 secs
per-process dynamical memory: 7.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
total cpu time spent up to now is 1.06 secs
total energy = -85.30555924 Ry
Harris-Foulkes estimate = -85.36640314 Ry
estimated scf accuracy < 0.92028035 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-03, avg # of iterations = 1.9
total cpu time spent up to now is 1.21 secs
total energy = -85.52433182 Ry
Harris-Foulkes estimate = -85.85735982 Ry
estimated scf accuracy < 1.00824645 Ry
total magnetization = 0.70 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.36 secs
total energy = -85.70688770 Ry
Harris-Foulkes estimate = -85.67488439 Ry
estimated scf accuracy < 0.04598695 Ry
total magnetization = 1.01 Bohr mag/cell
absolute magnetization = 1.11 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.60E-04, avg # of iterations = 1.1
total cpu time spent up to now is 1.50 secs
total energy = -85.72318398 Ry
Harris-Foulkes estimate = -85.72298378 Ry
estimated scf accuracy < 0.00053474 Ry
total magnetization = 0.71 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.35E-06, avg # of iterations = 2.8
total cpu time spent up to now is 1.67 secs
total energy = -85.72334924 Ry
Harris-Foulkes estimate = -85.72327578 Ry
estimated scf accuracy < 0.00008053 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.05E-07, avg # of iterations = 1.5
total cpu time spent up to now is 1.83 secs
total energy = -85.72339412 Ry
Harris-Foulkes estimate = -85.72337220 Ry
estimated scf accuracy < 0.00008976 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.05E-07, avg # of iterations = 1.3
total cpu time spent up to now is 1.98 secs
total energy = -85.72339802 Ry
Harris-Foulkes estimate = -85.72339154 Ry
estimated scf accuracy < 0.00001881 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-07, avg # of iterations = 1.2
total cpu time spent up to now is 2.12 secs
total energy = -85.72339966 Ry
Harris-Foulkes estimate = -85.72339429 Ry
estimated scf accuracy < 0.00001099 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.27 secs
total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 5.7E-09 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 10 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.72E-11, avg # of iterations = 2.5
total cpu time spent up to now is 2.43 secs
total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 3.0E-09 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 11 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-11, avg # of iterations = 1.0
total cpu time spent up to now is 2.58 secs
total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 6.6E-10 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 12 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.58E-12, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.485326E-02 -0.158051E-18
53 2.000000 2.000000 -2.000000 0.485326E-02 0.148721E-17
54 -2.000000 -2.000000 -2.000000 0.485326E-02 0.166454E-17
55 2.000000 -2.000000 2.000000 0.485326E-02 0.683530E-18
56 -2.000000 2.000000 -2.000000 0.485326E-02 -0.108002E-17
57 2.000000 2.000000 2.000000 0.485326E-02 -0.232491E-17
58 -2.000000 -2.000000 2.000000 0.485326E-02 -0.219291E-17
59 -2.000000 2.000000 2.000000 0.485326E-02 -0.135325E-17
total cpu time spent up to now is 2.72 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.3750 12.4373 12.7323 12.7323 13.8399 13.8399 37.2307 41.0671
43.4115
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2056 12.0604 12.6971 13.0396 13.7423 14.7847 28.9044 34.6221
41.7709
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3034 12.3170 12.8643 13.0985 14.6704 16.6317 22.1064 35.6778
38.1890
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9449 11.9811 12.9286 13.0719 13.6677 14.1614 33.2111 38.4341
38.7924
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0138 11.3041 12.9384 13.7119 14.5662 14.8881 29.9536 33.4465
34.2670
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0404 11.3661 12.4804 13.8999 14.6521 20.4137 23.8800 27.7788
30.1429
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6940 11.8161 12.2431 13.4380 14.3024 16.5378 25.7641 31.6195
34.9275
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3601 10.8355 13.8885 14.3644 14.7570 17.9868 26.7277 28.0811
31.8606
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6583 12.6903 12.6903 13.2183 14.4200 14.4200 24.6748 38.8452
41.6264
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0757 11.7367 12.4051 13.4403 14.3578 19.0764 22.8045 29.0405
36.4042
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4364 13.2116 13.5315 13.5315 14.5913 14.5913 37.3665 41.0787
43.5295
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3441 12.7277 13.4194 13.7986 14.5378 15.5713 29.1564 34.7856
41.8195
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8026 12.9459 13.6008 13.6527 15.5249 17.0816 22.5346 35.7966
38.3366
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0203 12.7149 13.6860 13.8687 14.4269 14.9404 33.4085 38.5933
38.8734
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2529 11.9895 13.5740 14.5147 15.3865 15.5736 30.1593 33.6290
34.4024
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.5593 11.9928 13.1363 14.6385 15.5435 20.7580 24.1571 28.0298
30.3200
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0651 12.4041 12.9293 14.1815 15.1346 17.1408 26.0486 31.8050
35.0927
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8293 11.4957 14.5941 15.1562 15.6354 18.3038 27.0260 28.2535
31.9595
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9862 13.4283 13.4283 13.5643 15.2537 15.2537 25.0151 38.8318
41.7803
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6416 12.2608 13.0594 14.1780 15.2198 19.4773 23.1585 29.2607
36.5524
the Fermi energy is 15.3088 ev
! total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 6.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30223721 Ry
hartree contribution = 14.33673853 Ry
xc contribution = -29.60837116 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00004076 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
convergence has been achieved in 12 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.96
-0.00010170 0.00000000 0.00000000 -14.96 0.00 0.00
0.00000000 -0.00010170 0.00000000 0.00 -14.96 0.00
0.00000000 0.00000000 -0.00010170 0.00 0.00 -14.96
Writing output data file pwscf.save
PWSCF : 3.10s CPU time, 3.18s wall time
init_run : 0.79s CPU
electrons : 1.87s CPU
stress : 0.28s CPU
Called by init_run:
wfcinit : 0.03s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 0.91s CPU ( 12 calls, 0.076 s avg)
sum_band : 0.57s CPU ( 12 calls, 0.047 s avg)
v_of_rho : 0.06s CPU ( 13 calls, 0.005 s avg)
newd : 0.27s CPU ( 13 calls, 0.020 s avg)
mix_rho : 0.02s CPU ( 12 calls, 0.002 s avg)
Called by c_bands:
init_us_2 : 0.03s CPU ( 520 calls, 0.000 s avg)
cegterg : 0.84s CPU ( 240 calls, 0.004 s avg)
Called by *egterg:
h_psi : 0.64s CPU ( 675 calls, 0.001 s avg)
s_psi : 0.02s CPU ( 675 calls, 0.000 s avg)
g_psi : 0.02s CPU ( 415 calls, 0.000 s avg)
cdiaghg : 0.10s CPU ( 655 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 675 calls, 0.000 s avg)
General routines
calbec : 0.03s CPU ( 935 calls, 0.000 s avg)
cft3 : 0.06s CPU ( 192 calls, 0.000 s avg)
cft3s : 0.60s CPU ( 12210 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 50 calls, 0.000 s avg)
davcio : 0.00s CPU ( 760 calls, 0.000 s avg)
Reference in New Issue View Git Blame Copy Permalink