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Program PWSCF v.4.3b starts on 25Mar2011 at 7:44:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"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
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
Stick Mesh
----------
nst = 421, nstw = 55, nsts = 139
n.st n.stw n.sts n.g n.gw n.gs
min 421 55 139 5601 259 1067
max 421 55 139 5601 259 1067
421 55 139 5601 259 1067
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-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
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
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
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 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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
Each subspace H/S matrix 0.00 Mb ( 9, 9)
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: 8.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.3
total cpu time spent up to now is 1.03 secs
total energy = -85.31475200 Ry
Harris-Foulkes estimate = -85.36277020 Ry
estimated scf accuracy < 0.90659880 Ry
total magnetization = 1.99 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 9.07E-03, avg # of iterations = 3.3
total cpu time spent up to now is 1.18 secs
total energy = -85.53307360 Ry
Harris-Foulkes estimate = -85.84527890 Ry
estimated scf accuracy < 0.95698796 Ry
total magnetization = 0.69 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 9.07E-03, avg # of iterations = 3.0
total cpu time spent up to now is 1.33 secs
total energy = -85.70726735 Ry
Harris-Foulkes estimate = -85.67604098 Ry
estimated scf accuracy < 0.04526506 Ry
total magnetization = 1.01 Bohr mag/cell
absolute magnetization = 1.11 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 4.53E-04, avg # of iterations = 3.0
total cpu time spent up to now is 1.47 secs
total energy = -85.72319948 Ry
Harris-Foulkes estimate = -85.72295677 Ry
estimated scf accuracy < 0.00045139 Ry
total magnetization = 0.71 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 4.51E-06, avg # of iterations = 3.9
total cpu time spent up to now is 1.64 secs
total energy = -85.72335534 Ry
Harris-Foulkes estimate = -85.72327120 Ry
estimated scf accuracy < 0.00006395 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 6.40E-07, avg # of iterations = 3.3
total cpu time spent up to now is 1.79 secs
total energy = -85.72339292 Ry
Harris-Foulkes estimate = -85.72337741 Ry
estimated scf accuracy < 0.00008277 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 6.40E-07, avg # of iterations = 3.1
total cpu time spent up to now is 1.94 secs
total energy = -85.72339913 Ry
Harris-Foulkes estimate = -85.72339226 Ry
estimated scf accuracy < 0.00001807 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 1.81E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.09 secs
total energy = -85.72339935 Ry
Harris-Foulkes estimate = -85.72339662 Ry
estimated scf accuracy < 0.00000547 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta=0.70
CG style diagonalization
ethr = 5.47E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.23 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 12.8642 13.0985 14.6703 16.6317 22.1064 35.6778
38.1892
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9449 11.9811 12.9286 13.0719 13.6676 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 14.6520 20.4137 23.8800 27.7788
30.1429
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6940 11.8161 12.2430 13.4380 14.3023 16.5378 25.7640 31.6196
34.9275
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3601 10.8355 13.8885 14.3643 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 13.2114 13.5313 13.5313 14.5911 14.5911 37.3665 41.0787
43.5294
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3440 12.7275 13.4192 13.7984 14.5376 15.5710 29.1563 34.7855
41.8195
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8024 12.9457 13.6006 13.6525 15.5246 17.0815 22.5344 35.7966
38.3365
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0203 12.7147 13.6857 13.8685 14.4267 14.9402 33.4084 38.5932
38.8734
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2528 11.9893 13.5738 14.5145 15.3863 15.5734 30.1592 33.6289
34.4024
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.5592 11.9926 13.1362 14.6382 15.5432 20.7579 24.1571 28.0298
30.3200
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0650 12.4039 12.9291 14.1813 15.1343 17.1407 26.0486 31.8049
35.0926
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8292 11.4955 14.5939 15.1560 15.6351 18.3037 27.0259 28.2535
31.9595
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9861 13.4281 13.4281 13.5642 15.2534 15.2534 25.0150 38.8318
41.7803
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6415 12.2606 13.0592 14.1777 15.2196 19.4772 23.1584 29.2606
36.5524
the Fermi energy is 15.3085 ev
! total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 3.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30207416 Ry
hartree contribution = 14.33697666 Ry
xc contribution = -29.60844760 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00004213 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
convergence has been achieved in 9 iterations
Writing output data file pwscf.save
init_run : 0.79s CPU 0.80s WALL ( 1 calls)
electrons : 1.33s CPU 1.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.70s CPU 0.71s WALL ( 9 calls)
sum_band : 0.37s CPU 0.38s WALL ( 9 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls)
newd : 0.18s CPU 0.19s WALL ( 10 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 380 calls)
ccgdiagg : 0.52s CPU 0.53s WALL ( 180 calls)
wfcrot : 0.18s CPU 0.19s WALL ( 180 calls)
Called by *cgdiagg:
h_psi : 0.57s CPU 0.57s WALL ( 4110 calls)
s_psi : 0.04s CPU 0.04s WALL ( 8040 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 180 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU 0.03s WALL ( 4110 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 8220 calls)
fft : 0.05s CPU 0.05s WALL ( 160 calls)
ffts : 0.00s CPU 0.00s WALL ( 38 calls)
fftw : 0.42s CPU 0.41s WALL ( 12720 calls)
interpolate : 0.02s CPU 0.02s WALL ( 38 calls)
davcio : 0.00s CPU 0.01s WALL ( 560 calls)
PWSCF : 2.25s CPU 2.33s WALL
This run was terminated on: 7:45: 1 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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