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quantum-espresso/tests/lsda-nelup+neldw.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:32:44
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 (up: 6.00, down: 4.00)
number of Kohn-Sham states= 10
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)
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 0.000
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, 10)
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 0.09 Mb ( 144, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 10)
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 + 4 random wfc
total cpu time spent up to now is 0.86 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 = 4.4
total cpu time spent up to now is 1.09 secs
total energy = -85.36100764 Ry
Harris-Foulkes estimate = -85.65775224 Ry
estimated scf accuracy < 0.56238269 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 = 5.62E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.26 secs
total energy = -85.50364204 Ry
Harris-Foulkes estimate = -85.68883154 Ry
estimated scf accuracy < 0.34556341 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.46E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.42 secs
total energy = -85.57763781 Ry
Harris-Foulkes estimate = -85.57534556 Ry
estimated scf accuracy < 0.00434602 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.35E-05, avg # of iterations = 1.9
total cpu time spent up to now is 1.58 secs
total energy = -85.57808381 Ry
Harris-Foulkes estimate = -85.57822591 Ry
estimated scf accuracy < 0.00031552 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.16E-06, avg # of iterations = 1.5
total cpu time spent up to now is 1.74 secs
total energy = -85.57814925 Ry
Harris-Foulkes estimate = -85.57814691 Ry
estimated scf accuracy < 0.00000214 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.14E-08, avg # of iterations = 2.6
52 2.000000 -2.000000 -2.000000 0.547896E-02 0.138783E-18
53 2.000000 2.000000 -2.000000 0.547896E-02 0.232645E-17
54 -2.000000 -2.000000 -2.000000 0.547896E-02 0.153728E-17
55 2.000000 -2.000000 2.000000 0.547896E-02 0.408722E-17
56 -2.000000 2.000000 -2.000000 0.547896E-02 -0.454747E-17
57 2.000000 2.000000 2.000000 0.547896E-02 -0.255296E-17
58 -2.000000 -2.000000 2.000000 0.547896E-02 -0.279265E-17
59 -2.000000 2.000000 2.000000 0.547896E-02 -0.175405E-17
total cpu time spent up to now is 1.91 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.0167 11.1480 11.4082 11.4082 12.3588 12.3588 36.7679 40.7678
42.9798 42.9798
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
8.7014 10.9123 11.3766 11.6633 12.3143 13.3895 28.3060 34.1286
41.4433 43.2812
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
9.3338 11.0224 11.4988 12.0071 13.1797 15.8523 21.2957 35.2284
37.7277 38.9300
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.5591 10.7423 11.5734 11.7226 12.2779 12.6680 32.6773 37.9601
38.3906 41.8248
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
9.2819 10.1243 11.7369 12.3061 13.0617 13.7471 29.4136 32.8973
33.8298 37.8183
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
9.9132 10.2367 11.3079 12.4470 13.1949 19.7157 23.2541 27.1404
29.6279 41.8520
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
9.8077 10.6890 11.0124 12.0476 12.8589 15.5033 25.1284 31.0941
34.4152 42.4200
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
9.2993 9.6872 12.6181 12.8734 13.2744 17.3590 26.0074 27.5864
31.4714 37.0212
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
8.8766 11.3378 11.3378 12.5461 12.9435 12.9435 23.9740 38.5918
41.1692 41.1692
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
10.0081 10.5813 11.2531 12.0227 12.9080 18.3031 22.0905 28.4560
35.9344 38.3825
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.7870 12.8645 13.1573 13.1573 14.1691 14.1691 37.6532 41.4991
43.8297 43.8298
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.6215 12.4876 13.0790 13.4199 14.1200 15.1588 29.3155 35.0366
42.2020 44.1830
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.7274 12.6811 13.2371 13.5202 15.0534 17.0351 22.5062 36.0965
38.6012 39.7587
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.3577 12.4089 13.3177 13.4851 14.0383 14.5007 33.6268 38.8505
39.2201 42.6862
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.4104 11.7315 13.3283 14.1042 14.9240 15.2873 30.3673 33.8485
34.6841 38.7838
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.4108 11.7877 12.9054 14.2367 15.0707 20.8231 24.2887 28.1675
30.5412 42.7301
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.1075 12.2166 12.6428 13.8038 14.6944 16.9324 26.1722 32.0289
35.3272 43.2425
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.7292 11.2641 14.3126 14.7129 15.1569 18.3991 27.1089 28.4883
32.2782 38.0436
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
10.0791 13.0694 13.0694 13.6443 14.7976 14.7976 25.0805 39.2907
42.0414 42.0414
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.5005 12.0984 12.8329 13.7914 14.7630 19.4795 23.2102 29.4363
36.8134 39.2537
the spin up/dw Fermi energies are 19.9663 14.2955 ev
! total energy = -85.57815014 Ry
Harris-Foulkes estimate = -85.57815074 Ry
estimated scf accuracy < 0.00000072 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.88807288 Ry
hartree contribution = 13.78337126 Ry
xc contribution = -29.49556562 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00001569 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 6 iterations
Writing output data file pwscf.save
PWSCF : 2.01s CPU time, 2.06s wall time
init_run : 0.80s CPU
electrons : 1.05s CPU
Called by init_run:
wfcinit : 0.03s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 0.57s CPU ( 6 calls, 0.094 s avg)
sum_band : 0.29s CPU ( 6 calls, 0.049 s avg)
v_of_rho : 0.04s CPU ( 7 calls, 0.005 s avg)
newd : 0.14s CPU ( 7 calls, 0.021 s avg)
mix_rho : 0.01s CPU ( 6 calls, 0.002 s avg)
Called by c_bands:
init_us_2 : 0.02s CPU ( 260 calls, 0.000 s avg)
cegterg : 0.54s CPU ( 120 calls, 0.004 s avg)
Called by *egterg:
h_psi : 0.39s CPU ( 409 calls, 0.001 s avg)
s_psi : 0.01s CPU ( 409 calls, 0.000 s avg)
g_psi : 0.01s CPU ( 269 calls, 0.000 s avg)
cdiaghg : 0.10s CPU ( 389 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 409 calls, 0.000 s avg)
General routines
calbec : 0.01s CPU ( 529 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 97 calls, 0.000 s avg)
cft3s : 0.35s CPU ( 7466 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 26 calls, 0.000 s avg)
davcio : 0.00s CPU ( 380 calls, 0.000 s avg)
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