[Pw_forum] NaN forces in DFT+U calculation on Cray XE machine.
Mehmet Topsakal
mtopsaka at umn.edu
Wed Sep 10 17:08:54 CEST 2014
Dear QE users,
As in the attached portion of pw.x output, I'm getting NaN forces. My
cluster is Cray XE (https://bluewaters.ncsa.illinois.edu/, compiled
after ./install/configure ARCH=crayxt --enable-openmp --enable-parallel
--with-scalapack --with-elpa)
This only happens if I activate lda_plus_u= .true. I've tried without elpa
and opnemp, but it didn't change.
Has anyone encountered this before ?
Any suggestion is appreciated.
Thanks.
-------------
&control
calculation ='scf',
tstress = .true.,
tprnfor = .true.,
pseudo_dir ='./',
outdir='./tmp',
disk_io = 'none'
/
&system
ibrav=0,
celldm(1)=1.889725,
nat = 40,
ntyp = 4,
ecutwfc = 50.0, ecutrho = 200.0,
nspin= 2,
starting_magnetization(1)= 0.25,
occupations= 'smearing', smearing= 'm-p', degauss= 0.005,
lda_plus_u= .true.
Hubbard_U(1)= 3.1
/
&electrons
conv_thr = 1.0D-8,
mixing_mode = 'plain',
mixing_beta = 0.3,
/
&ions
/
&cell
/
ATOMIC_SPECIES
Fe 1.00 fe_lda_v1.2.uspp.F.UPF
Mg 1.00 mg_lda_v1.uspp.F.UPF
Ge 1.00 ge_lda_v1.uspp.F.UPF
O 1.00 o_lda_v1.2.uspp.F.UPF
K_POINTS {automatic}
2 2 2 1 1 1
CELL_PARAMETERS
5.1049880824 4.9672323236 0.0000000000
-4.7912675141 5.2733257368 -0.0000000000
-0.0000000000 0.0000000000 7.2032409922
ATOMIC_POSITIONS angstrom
Fe 0.0640761766 5.4327565722 1.8008102480
Mg -2.2988644562 2.9398516435 1.8008102480
Mg 0.2241918836 4.8130480598 5.4024307441
Mg 2.6306507132 7.3060445959 5.4024307441
Mg 0.2406224949 10.5429355305 1.8008102480
Mg -2.1553695100 8.0528043965 1.8008102480
Mg 0.3775479659 9.9332538514 5.4024307441
Mg -2.3207876196 7.4557439726 5.4024307441
Ge 0.2387789083 7.6817096680 -0.0003661912
Ge 2.6317776574 5.0436724103 0.0005773902
Ge 0.2387789083 7.6817096680 3.6019866873
Ge 2.6317776574 5.0436724103 3.6010431059
Ge 0.0847798457 2.5566994682 0.0002034988
Ge -2.3230677758 5.1976250811 0.0020760533
Ge 0.0847798457 2.5566994682 3.6014169973
Ge -2.3230677758 5.1976250811 3.5995444428
O -0.8125582446 4.1476235583 0.4523679571
O -0.8125582446 4.1476235583 3.1492525390
O 2.0480850306 4.7754591319 1.8008102480
O 0.8365953645 7.4123247931 1.8008102480
O -1.3429791197 6.7381611727 0.4456839473
O -1.3429791197 6.7381611727 3.1559365488
O 1.1226742607 6.0903006692 -0.4575712326
O 1.1226742607 6.0903006692 4.0591917287
O -2.9299032201 4.9437783857 1.8008102480
O 3.6144962241 6.5785289829 0.4534922390
O 1.8071826416 8.6303200619 -0.4579511820
O 3.6144962241 6.5785289829 3.1481282571
O 1.8071826416 8.6303200619 4.0595716781
O -0.5067970200 2.8487235832 5.4024307441
O 3.2347126384 5.2970177159 5.4024307441
O -3.8257139978 6.2420006036 -0.4587575992
O 1.6485222082 3.5119019151 -0.4562875575
O -0.6456714568 9.2738705978 0.4483821013
O -3.8257139978 6.2420006036 4.0603780953
O 1.6485222082 3.5119019151 4.0579080536
O -0.6456714568 9.2738705978 3.1532383948
O 0.6676050140 2.2631227748 1.8008102480
O -0.3514415341 7.9676535020 5.4024307441
O -1.7112214092 5.4465820124 5.4024307441
Program PWSCF v.5.1 starts on 8Sep2014 at 13:28:24
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/quote
Parallel version (MPI & OpenMP), running on 32 processor cores
Number of MPI processes: 32
Threads/MPI process: 1
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 16
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card / ignored
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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
Subspace diagonalization in iterative solution of the eigenvalue
problem:
ELPA distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 180 180 47 7358 7358 1001
Max 181 181 48 7361 7361 1006
Sum 2885 2885 767 117745 117745 16061
Generating pointlists ...
new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 1
new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 2
new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 3
new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 4
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 2465.4694 (a.u.)^3
number of atoms/cell = 40
number of atomic types = 4
number of electrons = 342.00
number of Kohn-Sham states= 205
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 1.889725 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 alat)
a(1) = ( 5.104988 4.967232 0.000000 )
a(2) = ( -4.791268 5.273326 0.000000 )
a(3) = ( 0.000000 0.000000 7.203241 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.103970 0.094466 0.000000 )
b(2) = ( -0.097935 0.100651 0.000000 )
b(3) = ( 0.000000 0.000000 0.138826 )
PseudoPot. # 1 for Fe read from file:
./fe_lda_v1.2.uspp.F.UPF
MD5 check sum: 32cbb033663340320c88e12ca63afbaf
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 861 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 8 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 2 for Mg read from file:
./mg_lda_v1.uspp.F.UPF
MD5 check sum: 3e2f2ee1761bb9e932e4e49f523ff5f9
Pseudo is Ultrasoft, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 821 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
l(7) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 3 for Ge read from file:
./ge_lda_v1.uspp.F.UPF
MD5 check sum: 15ad864a5cf8594a2bbd64283e74b2b4
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 873 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 8 coefficients, rinner = 1.400 1.400 1.400
1.400 1.400
PseudoPot. # 4 for O read from file:
./o_lda_v1.2.uspp.F.UPF
MD5 check sum: 194b818514d2a7dbb603bb78519a4f40
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 5 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
0.900 0.900
atomic species valence mass pseudopotential
Fe 16.00 1.00000 Fe( 1.00)
Mg 10.00 1.00000 Mg( 1.00)
Ge 14.00 1.00000 Ge( 1.00)
O 6.00 1.00000 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Fe 0.250
Mg 0.000
Ge 0.000
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Fe 2 3.1000 0.0000 0.0000 0.0000
2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0640762 5.4327598 1.8008113
)
2 Mg tau( 2) = ( -2.2988658 2.9398534 1.8008113
)
3 Mg tau( 3) = ( 0.2241920 4.8130509 5.4024340
)
4 Mg tau( 4) = ( 2.6306523 7.3060490 5.4024340
)
5 Mg tau( 5) = ( 0.2406226 10.5429419 1.8008113
)
6 Mg tau( 6) = ( -2.1553708 8.0528092 1.8008113
)
7 Mg tau( 7) = ( 0.3775482 9.9332598 5.4024340
)
8 Mg tau( 8) = ( -2.3207890 7.4557484 5.4024340
)
9 Ge tau( 9) = ( 0.2387791 7.6817143 -0.0003662
)
10 Ge tau( 10) = ( 2.6317792 5.0436754 0.0005774
)
11 Ge tau( 11) = ( 0.2387791 7.6817143 3.6019888
)
12 Ge tau( 12) = ( 2.6317792 5.0436754 3.6010453
)
13 Ge tau( 13) = ( 0.0847799 2.5567010 0.0002035
)
14 Ge tau( 14) = ( -2.3230692 5.1976282 0.0020761
)
15 Ge tau( 15) = ( 0.0847799 2.5567010 3.6014192
)
16 Ge tau( 16) = ( -2.3230692 5.1976282 3.5995466
)
17 O tau( 17) = ( -0.8125587 4.1476260 0.4523682
)
18 O tau( 18) = ( -0.8125587 4.1476260 3.1492544
)
19 O tau( 19) = ( 2.0480863 4.7754620 1.8008113
)
20 O tau( 20) = ( 0.8365959 7.4123292 1.8008113
)
21 O tau( 21) = ( -1.3429799 6.7381652 0.4456842
)
22 O tau( 22) = ( -1.3429799 6.7381652 3.1559384
)
23 O tau( 23) = ( 1.1226749 6.0903043 -0.4575715
)
24 O tau( 24) = ( 1.1226749 6.0903043 4.0591942
)
25 O tau( 25) = ( -2.9299050 4.9437813 1.8008113
)
26 O tau( 26) = ( 3.6144984 6.5785329 0.4534925
)
27 O tau( 27) = ( 1.8071837 8.6303252 -0.4579515
)
28 O tau( 28) = ( 3.6144984 6.5785329 3.1481301
)
29 O tau( 29) = ( 1.8071837 8.6303252 4.0595741
)
30 O tau( 30) = ( -0.5067973 2.8487253 5.4024340
)
31 O tau( 31) = ( 3.2347146 5.2970209 5.4024340
)
32 O tau( 32) = ( -3.8257163 6.2420043 -0.4587579
)
33 O tau( 33) = ( 1.6485232 3.5119040 -0.4562878
)
34 O tau( 34) = ( -0.6456718 9.2738762 0.4483824
)
35 O tau( 35) = ( -3.8257163 6.2420043 4.0603805
)
36 O tau( 36) = ( 1.6485232 3.5119040 4.0579105
)
37 O tau( 37) = ( -0.6456718 9.2738762 3.1532403
)
38 O tau( 38) = ( 0.6676054 2.2631241 1.8008113
)
39 O tau( 39) = ( -0.3514417 7.9676583 5.4024340
)
40 O tau( 40) = ( -1.7112224 5.4465853 5.4024340
)
number of k points= 4 Methfessel-Paxton smearing, width (Ry)=
0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0015088 0.0487792 0.0347066), wk = 0.5000000
k( 2) = ( 0.0504763 -0.0015463 0.0347066), wk = 0.5000000
k( 3) = ( 0.0015088 0.0487792 0.0347066), wk = 0.5000000
k( 4) = ( 0.0504763 -0.0015463 0.0347066), wk = 0.5000000
Dense grid: 117745 G-vectors FFT dimensions: ( 64, 64, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.87 Mb ( 919, 205)
Atomic Hubbard wavefuncts 0.07 Mb ( 919, 5)
NL pseudopotentials 8.51 Mb ( 919, 607)
Each V/rho on FFT grid 0.50 Mb ( 16384, 2)
Each G-vector array 0.06 Mb ( 7361)
G-vector shells 0.03 Mb ( 3673)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 11.50 Mb ( 919, 820)
Each subspace H/S matrix 2.57 Mb ( 410, 410)
Each <psi_i|beta_j> matrix 1.90 Mb ( 607, 205)
Arrays for rho mixing 2.00 Mb ( 16384, 8)
Check: negative/imaginary core charge= -0.000017 0.000000
Initial potential from superposition of free atoms
starting charge 338.89287, renormalised to 342.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.10000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atomic mag. moment = 4.000000
N of occupied +U levels = 6.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 216 randomized atomic wfcs
total cpu time spent up to now is 4.2 secs
per-process dynamical memory: 33.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.10000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.99609 2.35813 7.35422
spin 1
eigenvalues:
0.999 0.999 0.999 0.999 0.999
eigenvectors:
-0.473 0.000 0.881 -0.015 0.000
0.000 0.747 0.000 0.000 -0.664
0.000 0.664 0.000 0.000 0.747
0.862 0.000 0.459 -0.214 0.000
0.181 0.000 0.114 0.977 0.000
occupations:
0.999 0.000 0.000 0.000 0.000
0.000 0.999 0.000 0.000 0.000
0.000 0.000 0.999 0.000 0.000
0.000 0.000 0.000 0.999 0.000
0.000 0.000 0.000 0.000 0.999
spin 2
eigenvalues:
0.316 0.334 0.365 0.369 0.973
eigenvectors:
-0.989 0.000 0.000 -0.143 -0.031
0.000 0.968 -0.250 0.000 0.000
0.000 -0.250 -0.968 0.000 0.000
-0.109 0.000 0.000 0.579 0.808
0.097 0.000 0.000 -0.803 0.589
occupations:
0.318 0.000 0.000 -0.021 -0.006
0.000 0.336 0.007 0.000 0.000
0.000 0.007 0.363 0.000 0.000
-0.021 0.000 0.000 0.763 0.287
-0.006 0.000 0.000 0.287 0.578
atomic mag. moment = 2.637957
N of occupied +U levels = 7.354220
--- exit write_ns ---
Magnetic moment per site:
atom: 1 charge: 7.3095 magn: 1.6861 constr: 0.0000
atom: 2 charge: 5.8857 magn: 0.0000 constr: 0.0000
atom: 3 charge: 5.8864 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.8820 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.8824 magn: 0.0000 constr: 0.0000
atom: 6 charge: 5.8814 magn: 0.0000 constr: 0.0000
atom: 7 charge: 5.8860 magn: 0.0000 constr: 0.0000
atom: 8 charge: 5.8852 magn: 0.0000 constr: 0.0000
atom: 9 charge: 6.8132 magn: 0.0002 constr: 0.0000
atom: 10 charge: 6.8140 magn: 0.0002 constr: 0.0000
atom: 11 charge: 6.8132 magn: 0.0002 constr: 0.0000
atom: 12 charge: 6.8140 magn: 0.0002 constr: 0.0000
atom: 13 charge: 6.8108 magn: 0.0002 constr: 0.0000
atom: 14 charge: 6.8109 magn: 0.0002 constr: 0.0000
atom: 15 charge: 6.8108 magn: 0.0002 constr: 0.0000
atom: 16 charge: 6.8109 magn: 0.0002 constr: 0.0000
atom: 17 charge: 2.0927 magn: 0.0171 constr: 0.0000
atom: 18 charge: 2.0927 magn: 0.0171 constr: 0.0000
atom: 19 charge: 2.0974 magn: 0.0144 constr: 0.0000
atom: 20 charge: 2.1066 magn: 0.0143 constr: 0.0000
atom: 21 charge: 2.0916 magn: 0.0136 constr: 0.0000
atom: 22 charge: 2.0916 magn: 0.0136 constr: 0.0000
atom: 23 charge: 2.0975 magn: 0.0092 constr: 0.0000
atom: 24 charge: 2.0975 magn: 0.0092 constr: 0.0000
atom: 25 charge: 2.1065 magn: 0.0011 constr: 0.0000
atom: 26 charge: 2.1003 magn: 0.0014 constr: 0.0000
atom: 27 charge: 2.0993 magn: 0.0023 constr: 0.0000
atom: 28 charge: 2.1003 magn: 0.0014 constr: 0.0000
atom: 29 charge: 2.0993 magn: 0.0023 constr: 0.0000
atom: 30 charge: 2.1039 magn: 0.0021 constr: 0.0000
atom: 31 charge: 2.1029 magn: 0.0021 constr: 0.0000
atom: 32 charge: 2.1006 magn: 0.0018 constr: 0.0000
atom: 33 charge: 2.1023 magn: 0.0011 constr: 0.0000
atom: 34 charge: 2.0971 magn: 0.0026 constr: 0.0000
atom: 35 charge: 2.1006 magn: 0.0018 constr: 0.0000
atom: 36 charge: 2.1023 magn: 0.0011 constr: 0.0000
atom: 37 charge: 2.0971 magn: 0.0026 constr: 0.0000
atom: 38 charge: 2.1058 magn: 0.0002 constr: 0.0000
atom: 39 charge: 2.1053 magn: 0.0012 constr: 0.0000
atom: 40 charge: 2.1065 magn: 0.0014 constr: 0.0000
total cpu time spent up to now is 13.4 secs
total energy = -3560.92084665 Ry
Harris-Foulkes estimate = -3564.91160194 Ry
estimated scf accuracy < 9.18723739 Ry
total magnetization = 4.03 Bohr mag/cell
absolute magnetization = 4.03 Bohr mag/cell
iteration # 2 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.69E-03, avg # of iterations = 3.5
Magnetic moment per site:
atom: 1 charge: 7.1778 magn: 1.6765 constr: 0.0000
atom: 2 charge: 5.8732 magn: 0.0001 constr: 0.0000
atom: 3 charge: 5.8737 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.8695 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.8700 magn: 0.0000 constr: 0.0000
atom: 6 charge: 5.8690 magn: 0.0000 constr: 0.0000
atom: 7 charge: 5.8735 magn: 0.0000 constr: 0.0000
atom: 8 charge: 5.8728 magn: 0.0000 constr: 0.0000
atom: 9 charge: 6.8057 magn: 0.0001 constr: 0.0000
atom: 10 charge: 6.8068 magn: 0.0002 constr: 0.0000
atom: 11 charge: 6.8057 magn: 0.0001 constr: 0.0000
atom: 12 charge: 6.8068 magn: 0.0002 constr: 0.0000
atom: 13 charge: 6.8038 magn: 0.0001 constr: 0.0000
atom: 14 charge: 6.8037 magn: 0.0001 constr: 0.0000
atom: 15 charge: 6.8038 magn: 0.0001 constr: 0.0000
atom: 16 charge: 6.8037 magn: 0.0001 constr: 0.0000
atom: 17 charge: 2.1006 magn: 0.0167 constr: 0.0000
atom: 18 charge: 2.1006 magn: 0.0167 constr: 0.0000
atom: 19 charge: 2.1022 magn: 0.0140 constr: 0.0000
atom: 20 charge: 2.1130 magn: 0.0139 constr: 0.0000
atom: 21 charge: 2.1016 magn: 0.0135 constr: 0.0000
atom: 22 charge: 2.1016 magn: 0.0135 constr: 0.0000
atom: 23 charge: 2.1036 magn: 0.0090 constr: 0.0000
atom: 24 charge: 2.1036 magn: 0.0090 constr: 0.0000
atom: 25 charge: 2.1040 magn: 0.0009 constr: 0.0000
atom: 26 charge: 2.1016 magn: 0.0012 constr: 0.0000
atom: 27 charge: 2.1036 magn: 0.0019 constr: 0.0000
atom: 28 charge: 2.1016 magn: 0.0012 constr: 0.0000
atom: 29 charge: 2.1036 magn: 0.0019 constr: 0.0000
atom: 30 charge: 2.1064 magn: 0.0015 constr: 0.0000
atom: 31 charge: 2.1055 magn: 0.0016 constr: 0.0000
atom: 32 charge: 2.1035 magn: 0.0012 constr: 0.0000
atom: 33 charge: 2.1022 magn: 0.0008 constr: 0.0000
atom: 34 charge: 2.1014 magn: 0.0022 constr: 0.0000
atom: 35 charge: 2.1035 magn: 0.0012 constr: 0.0000
atom: 36 charge: 2.1022 magn: 0.0008 constr: 0.0000
atom: 37 charge: 2.1014 magn: 0.0022 constr: 0.0000
atom: 38 charge: 2.1010 magn: 0.0001 constr: 0.0000
atom: 39 charge: 2.1062 magn: 0.0010 constr: 0.0000
atom: 40 charge: 2.1060 magn: 0.0010 constr: 0.0000
total cpu time spent up to now is 21.7 secs
total energy = -3562.05386923 Ry
Harris-Foulkes estimate = -3562.38770592 Ry
estimated scf accuracy < 0.92880777 Ry
total magnetization = 4.02 Bohr mag/cell
absolute magnetization = 4.07 Bohr mag/cell
iteration # 3 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.72E-04, avg # of iterations = 3.5
Magnetic moment per site:
atom: 1 charge: 7.1892 magn: 1.6799 constr: 0.0000
atom: 2 charge: 5.8681 magn: 0.0000 constr: 0.0000
atom: 3 charge: 5.8687 magn: -0.0001 constr: 0.0000
atom: 4 charge: 5.8645 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.8650 magn: -0.0001 constr: 0.0000
atom: 6 charge: 5.8641 magn: -0.0001 constr: 0.0000
atom: 7 charge: 5.8686 magn: 0.0000 constr: 0.0000
atom: 8 charge: 5.8678 magn: 0.0000 constr: 0.0000
atom: 9 charge: 6.8067 magn: 0.0001 constr: 0.0000
atom: 10 charge: 6.8078 magn: 0.0002 constr: 0.0000
atom: 11 charge: 6.8067 magn: 0.0001 constr: 0.0000
atom: 12 charge: 6.8078 magn: 0.0002 constr: 0.0000
atom: 13 charge: 6.8047 magn: 0.0001 constr: 0.0000
atom: 14 charge: 6.8046 magn: 0.0001 constr: 0.0000
atom: 15 charge: 6.8047 magn: 0.0001 constr: 0.0000
atom: 16 charge: 6.8046 magn: 0.0001 constr: 0.0000
atom: 17 charge: 2.0873 magn: 0.0190 constr: 0.0000
atom: 18 charge: 2.0873 magn: 0.0190 constr: 0.0000
atom: 19 charge: 2.0887 magn: 0.0158 constr: 0.0000
atom: 20 charge: 2.0994 magn: 0.0157 constr: 0.0000
atom: 21 charge: 2.0880 magn: 0.0148 constr: 0.0000
atom: 22 charge: 2.0880 magn: 0.0148 constr: 0.0000
atom: 23 charge: 2.0910 magn: 0.0098 constr: 0.0000
atom: 24 charge: 2.0910 magn: 0.0098 constr: 0.0000
atom: 25 charge: 2.0925 magn: 0.0008 constr: 0.0000
atom: 26 charge: 2.0898 magn: 0.0012 constr: 0.0000
atom: 27 charge: 2.0911 magn: 0.0018 constr: 0.0000
atom: 28 charge: 2.0898 magn: 0.0012 constr: 0.0000
atom: 29 charge: 2.0911 magn: 0.0018 constr: 0.0000
atom: 30 charge: 2.0929 magn: 0.0015 constr: 0.0000
atom: 31 charge: 2.0929 magn: 0.0013 constr: 0.0000
atom: 32 charge: 2.0917 magn: 0.0010 constr: 0.0000
atom: 33 charge: 2.0912 magn: 0.0006 constr: 0.0000
atom: 34 charge: 2.0891 magn: 0.0020 constr: 0.0000
atom: 35 charge: 2.0917 magn: 0.0010 constr: 0.0000
atom: 36 charge: 2.0912 magn: 0.0006 constr: 0.0000
atom: 37 charge: 2.0891 magn: 0.0020 constr: 0.0000
atom: 38 charge: 2.0902 magn: 0.0000 constr: 0.0000
atom: 39 charge: 2.0941 magn: 0.0009 constr: 0.0000
atom: 40 charge: 2.0937 magn: 0.0010 constr: 0.0000
...........
-72.3758 -62.5598 -62.5537 -62.5511 -62.5480 -62.5425 -62.5369 -62.5357
-39.4541 -38.8156 -38.6976 -30.0229 -30.0158 -30.0130 -30.0103 -30.0084
-30.0040 -30.0035 -30.0009 -29.9992 -29.9984 -29.9982 -29.9924 -29.9876
-29.9864 -29.9812 -29.9751 -29.9728 -29.9689 -29.9646 -29.9590 -29.9563
-14.3294 -14.3240 -14.3033 -14.3024 -14.2913 -14.2772 -14.2751 -14.2435
-14.2228 -14.2223 -14.2170 -14.1807 -14.1794 -14.1656 -14.1642 -14.1571
-14.0171 -14.0153 -14.0145 -14.0131 -14.0086 -14.0081 -14.0069 -14.0058
-14.0043 -14.0027 -14.0024 -14.0008 -13.9995 -13.9982 -13.9976 -13.9961
-13.9930 -13.9927 -13.9912 -13.9910 -13.9868 -13.9859 -13.9824 -13.9792
-9.7843 -9.0442 -9.0383 -9.0323 -8.3879 -8.3807 -8.3738 -7.9140
-7.4971 -7.4713 -7.4614 -7.4010 -7.3331 -7.3190 -7.2015 -7.1094
-6.9305 -6.9052 -6.8962 -6.4064 -6.3960 -6.3038 -6.2927 -6.1830
-0.3517 0.8496 1.1505 1.1568 1.9540 1.9947 2.0011 2.2299
3.5932 3.7287 3.9068 3.9226 4.2995 4.3190 4.4402 4.4506
4.7519 4.8447 4.8627 4.9689 5.1655 5.2280 5.2371 5.6173
5.6668 5.7574 5.7815 5.7941 5.8425 5.9005 5.9230 6.6227
6.6506 6.6777 6.7071 6.7640 6.8696 6.8963 6.9263 7.0988
7.4069 7.4359 7.4917 7.6701 7.7331 7.7787 7.8363 7.9296
7.9556 7.9730 8.0333 8.1732 8.2016 8.2275 8.3257 8.3813
8.4031 8.4117 8.4690 8.5685 8.6023 8.6228 8.6804 8.7394
8.7624 8.7812 8.7938 8.8262 8.9081 8.9152 8.9798 9.0363
11.4012 13.3197 13.7582 13.8042 14.1482 14.5752 14.6947 14.7607
14.9438 15.5053 15.7670 15.8208 16.5742 17.0272 18.0198 18.1416
18.1597 18.4134 18.4539 18.4813 18.5170 18.7278 18.8137 18.8752
19.0233 19.2133 19.4970 19.5531 19.5742 19.8056 20.2091 20.2829
20.3267 20.4359 20.7334 20.8263 20.8985
the Fermi energy is 11.9044 ev
! total energy = -3562.13880898 Ry
Harris-Foulkes estimate = -3562.13880897 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1662.94477982 Ry
hartree contribution = 1067.83968469 Ry
xc contribution = -752.14181346 Ry
ewald contribution = -2214.94330371 Ry
Hubbard energy = 0.05140332 Ry
smearing contrib. (-TS) = 0.00000000 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.03 Bohr mag/cell
convergence has been achieved in 19 iterations
Forces acting on atoms (Ry/au):
* atom 1 type 1 force = NaN NaN
NaN*
* atom 2 type 2 force = NaN NaN
NaN*
* atom 3 type 2 force = NaN NaN
NaN*
* atom 4 type 2 force = NaN NaN
NaN*
* atom 5 type 2 force = NaN NaN
NaN*
* atom 6 type 2 force = NaN NaN
NaN*
* atom 7 type 2 force = NaN NaN
NaN*
* atom 8 type 2 force = NaN NaN
NaN*
* atom 9 type 3 force = NaN NaN
NaN*
* atom 10 type 3 force = NaN NaN
NaN*
* atom 11 type 3 force = NaN NaN
NaN*
* atom 12 type 3 force = NaN NaN
NaN*
* atom 13 type 3 force = NaN NaN
NaN*
* atom 14 type 3 force = NaN NaN
NaN*
* atom 15 type 3 force = NaN NaN
NaN*
* atom 16 type 3 force = NaN NaN
NaN*
* atom 17 type 4 force = NaN NaN
NaN*
* atom 18 type 4 force = NaN NaN
NaN*
* atom 19 type 4 force = NaN NaN
NaN*
* atom 20 type 4 force = NaN NaN
NaN*
* atom 21 type 4 force = NaN NaN
NaN*
* atom 22 type 4 force = NaN NaN
NaN*
* atom 23 type 4 force = NaN NaN
NaN*
* atom 24 type 4 force = NaN NaN
NaN*
* atom 25 type 4 force = NaN NaN
NaN*
* atom 26 type 4 force = NaN NaN
NaN*
* atom 27 type 4 force = NaN NaN
NaN*
* atom 28 type 4 force = NaN NaN
NaN*
* atom 29 type 4 force = NaN NaN
NaN*
* atom 30 type 4 force = NaN NaN
NaN*
* atom 31 type 4 force = NaN NaN
NaN*
* atom 32 type 4 force = NaN NaN
NaN*
* atom 33 type 4 force = NaN NaN
NaN*
* atom 34 type 4 force = NaN NaN
NaN*
* atom 35 type 4 force = NaN NaN
NaN*
* atom 36 type 4 force = NaN NaN
NaN*
* atom 37 type 4 force = NaN NaN
NaN*
* atom 38 type 4 force = NaN NaN
NaN*
* atom 39 type 4 force = NaN NaN
NaN*
* atom 40 type 4 force = NaN NaN
NaN*
* Total force = NaN Total SCF correction = 0.000083*
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
-21.21
-0.00015382 0.00000344 0.00000000 -22.63 0.51 0.00
0.00000344 -0.00015120 0.00000000 0.51 -22.24 0.00
0.00000000 0.00000000 -0.00012761 0.00 0.00 -18.77
init_run : 3.43s CPU 3.56s WALL ( 1 calls)
electrons : 149.61s CPU 150.70s WALL ( 1 calls)
forces : 4.01s CPU 4.01s WALL ( 1 calls)
stress : 18.35s CPU 18.36s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.00s CPU 2.06s WALL ( 1 calls)
potinit : 0.28s CPU 0.28s WALL ( 1 calls)
Called by electrons:
c_bands : 108.27s CPU 109.25s WALL ( 19 calls)
sum_band : 28.75s CPU 28.82s WALL ( 19 calls)
v_of_rho : 0.28s CPU 0.28s WALL ( 20 calls)
newd : 12.50s CPU 12.51s WALL ( 20 calls)
mix_rho : 0.31s CPU 0.31s WALL ( 19 calls)
Called by c_bands:
init_us_2 : 0.46s CPU 0.58s WALL ( 104 calls)
cegterg : 99.68s CPU 100.60s WALL ( 38 calls)
Called by *egterg:
h_psi : 48.38s CPU 48.61s WALL ( 158 calls)
s_psi : 9.59s CPU 9.59s WALL ( 180 calls)
g_psi : 0.17s CPU 0.17s WALL ( 118 calls)
cdiaghg : 28.96s CPU 29.32s WALL ( 156 calls)
Called by h_psi:
add_vuspsi : 8.32s CPU 8.55s WALL ( 158 calls)
vhpsi : 2.63s CPU 2.60s WALL ( 158 calls)
General routines
calbec : 20.62s CPU 19.83s WALL ( 3336 calls)
fft : 0.50s CPU 0.42s WALL ( 226 calls)
fftw : 32.89s CPU 31.71s WALL ( 44122 calls)
Parallel routines
fft_scatter : 19.21s CPU 12.04s WALL ( 44348 calls)
Hubbard U routines
new_ns : 0.27s CPU 0.30s WALL ( 19 calls)
vhpsi : 2.63s CPU 2.60s WALL ( 158 calls)
force_hub : 1.19s CPU 1.20s WALL ( 1 calls)
stres_hub : 6.66s CPU 6.68s WALL ( 1 calls)
PWSCF : 2m56.00s CPU 2m57.40s WALL
This run was terminated on: 13:31:21 8Sep2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 5692467 resources: utime ~5600s, stime ~86s, Rss ~108008,
inblocks ~646892, outblocks ~142424
--
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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