[Pw_forum] Non Convergence
Elliot Menkah
elliotsmenkah at yahoo.com
Wed Nov 5 16:41:28 CET 2014
Hello Everyone,
I'm running a geometry optimization calculation(relax) of an 11-layer
Nickel slab and I used the deafult nstep (nstep=50) and electron_maxstep
(100).
My system did not converge with the parameters and configurations set as
it run through 100 iterations.
Could there be something wrong with the configuration or would I have to
increase the electron_maxstep value?.
Please find attached both input and out files in that regard.
Thank you
Kind Regards,
Elliot
--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
-------------- next part --------------
&CONTROL
title = 'MatStu-ni-001-1x1-11L-Arlxd.in' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = '/home/mmc14/pseudo' ,
prefix = 'ni-100-1x1-11L-allrlxd',
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.8897259,
nat = 11,
ntyp = 1,
ecutwfc = 60,
ecutrho = 640,
occupations='smearing',
smearing='mp',
degauss=0.005D0,
nbnd=80,
nspin=2,
starting_magnetization(1)=0.5,
/
&ELECTRONS
conv_thr = 1.0D-6,
mixing_beta = 0.2,
electron_maxstep = 100,
/
&IONS
/
ATOMIC_SPECIES
Ni1 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Ni1 0.00000 -0.00000 -0.00000
Ni1 0.00000 -0.00000 0.11895
Ni1 0.00000 -0.00000 0.23789
Ni1 0.00000 -0.00000 0.35684
Ni1 0.00000 -0.00000 0.47579
Ni1 0.00000 0.00000 0.59473
Ni1 0.50000 0.50000 0.05947
Ni1 0.50000 0.50000 0.17842
Ni1 0.50000 0.50000 0.29737
Ni1 0.50000 0.50000 0.41631
Ni1 0.50000 0.50000 0.53526
K_POINTS automatic
5 5 1 0 0 0
CELL_PARAMETERS
+2.4904000000 +0.0000000000 +0.0000000000
+0.0000000000 +2.4904000000 +0.0000000000
0.0000000000 0.0000000000 +29.6100000000
-------------- next part --------------
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 29Oct2014 at 18:32:50
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.php
Serial version
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...
Reading input from standard input
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1117 421 129 338463 77919 12807
Title:
MatStu-ni-001-1x1-11L-Arlxd.in
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 1239.2904 (a.u.)^3
number of atoms/cell = 11
number of atomic types = 1
number of electrons = 110.00
number of Kohn-Sham states= 80
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 640.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
nstep = 50
celldm(1)= 1.889726 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) = ( 2.490400 0.000000 0.000000 )
a(2) = ( 0.000000 2.490400 0.000000 )
a(3) = ( 0.000000 0.000000 29.610000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.401542 0.000000 0.000000 )
b(2) = ( 0.000000 0.401542 0.000000 )
b(3) = ( 0.000000 0.000000 0.033772 )
PseudoPot. # 1 for Ni read from file:
/home/mmc14/pseudo/Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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
Ni1 10.00 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni1 0.500
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni1 tau( 2) = ( 0.0000000 0.0000000 3.5221095 )
3 Ni1 tau( 3) = ( 0.0000000 0.0000000 7.0439229 )
4 Ni1 tau( 4) = ( 0.0000000 0.0000000 10.5660324 )
5 Ni1 tau( 5) = ( 0.0000000 0.0000000 14.0881419 )
6 Ni1 tau( 6) = ( 0.0000000 0.0000000 17.6099553 )
7 Ni1 tau( 7) = ( 1.2452000 1.2452000 1.7609067 )
8 Ni1 tau( 8) = ( 1.2452000 1.2452000 5.2830162 )
9 Ni1 tau( 9) = ( 1.2452000 1.2452000 8.8051257 )
10 Ni1 tau( 10) = ( 1.2452000 1.2452000 12.3269391 )
11 Ni1 tau( 11) = ( 1.2452000 1.2452000 15.8490486 )
number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0400000
k( 2) = ( 0.0000000 0.0803084 0.0000000), wk = 0.1600000
k( 3) = ( 0.0000000 0.1606168 0.0000000), wk = 0.1600000
k( 4) = ( 0.0803084 0.0803084 0.0000000), wk = 0.1600000
k( 5) = ( 0.0803084 0.1606168 0.0000000), wk = 0.3200000
k( 6) = ( 0.1606168 0.1606168 0.0000000), wk = 0.1600000
k( 7) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0400000
k( 8) = ( 0.0000000 0.0803084 0.0000000), wk = 0.1600000
k( 9) = ( 0.0000000 0.1606168 0.0000000), wk = 0.1600000
k( 10) = ( 0.0803084 0.0803084 0.0000000), wk = 0.1600000
k( 11) = ( 0.0803084 0.1606168 0.0000000), wk = 0.3200000
k( 12) = ( 0.1606168 0.1606168 0.0000000), wk = 0.1600000
Dense grid: 338463 G-vectors FFT dimensions: ( 40, 40, 480)
Smooth grid: 77919 G-vectors FFT dimensions: ( 24, 24, 288)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 11.92 Mb ( 9764, 80)
NL pseudopotentials 29.50 Mb ( 9764, 198)
Each V/rho on FFT grid 23.44 Mb ( 768000, 2)
Each G-vector array 2.58 Mb ( 338463)
G-vector shells 0.16 Mb ( 20664)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 47.68 Mb ( 9764, 320)
Each subspace H/S matrix 1.56 Mb ( 320, 320)
Each <psi_i|beta_j> matrix 0.24 Mb ( 198, 80)
Arrays for rho mixing 93.75 Mb ( 768000, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 109.99495, renormalised to 110.00000
negative rho (up, down): 0.297E-05 0.991E-06
Starting wfc are 66 randomized atomic wfcs
total cpu time spent up to now is 151.6 secs
per-process dynamical memory: 209.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.9
negative rho (up, down): 0.108E-06 0.000E+00
total cpu time spent up to now is 911.4 secs
total energy = -942.15333022 Ry
Harris-Foulkes estimate = -943.51632035 Ry
estimated scf accuracy < 8.15112342 Ry
total magnetization = 20.16 Bohr mag/cell
absolute magnetization = 20.17 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.41E-03, avg # of iterations = 3.2
total cpu time spent up to now is 1471.0 secs
total energy = -938.34918091 Ry
Harris-Foulkes estimate = -948.25483855 Ry
estimated scf accuracy < 559.38751065 Ry
total magnetization = 20.35 Bohr mag/cell
absolute magnetization = 20.61 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.41E-03, avg # of iterations = 2.8
total cpu time spent up to now is 2048.9 secs
total energy = -941.93493891 Ry
Harris-Foulkes estimate = -943.61231641 Ry
estimated scf accuracy < 32.10778805 Ry
total magnetization = 15.57 Bohr mag/cell
absolute magnetization = 15.82 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.41E-03, avg # of iterations = 1.5
total cpu time spent up to now is 2582.1 secs
total energy = -942.94730941 Ry
Harris-Foulkes estimate = -943.94422364 Ry
estimated scf accuracy < 35.87934715 Ry
total magnetization = 15.09 Bohr mag/cell
absolute magnetization = 15.49 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.41E-03, avg # of iterations = 1.0
total cpu time spent up to now is 3127.8 secs
total energy = -943.37329949 Ry
Harris-Foulkes estimate = -943.97417736 Ry
estimated scf accuracy < 23.31514257 Ry
total magnetization = 12.95 Bohr mag/cell
absolute magnetization = 13.63 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.41E-03, avg # of iterations = 1.1
total cpu time spent up to now is 3674.9 secs
total energy = -942.95640809 Ry
Harris-Foulkes estimate = -944.84304478 Ry
estimated scf accuracy < 269.18437457 Ry
total magnetization = 14.61 Bohr mag/cell
absolute magnetization = 14.85 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 7.41E-03, avg # of iterations = 1.0
total cpu time spent up to now is 4196.7 secs
total energy = -943.78931354 Ry
Harris-Foulkes estimate = -943.82515333 Ry
estimated scf accuracy < 4.07999895 Ry
total magnetization = 12.97 Bohr mag/cell
absolute magnetization = 13.62 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-03, avg # of iterations = 1.0
total cpu time spent up to now is 4744.8 secs
total energy = -944.10285582 Ry
Harris-Foulkes estimate = -944.06001960 Ry
estimated scf accuracy < 17.38226135 Ry
total magnetization = 12.36 Bohr mag/cell
absolute magnetization = 13.26 Bohr mag/cell
iteration # 9 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-03, avg # of iterations = 1.4
total cpu time spent up to now is 5306.6 secs
total energy = -944.55202850 Ry
Harris-Foulkes estimate = -944.57512256 Ry
estimated scf accuracy < 29.93765348 Ry
total magnetization = 11.35 Bohr mag/cell
absolute magnetization = 12.56 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-03, avg # of iterations = 1.0
total cpu time spent up to now is 5828.0 secs
total energy = -944.30294598 Ry
Harris-Foulkes estimate = -944.65076172 Ry
estimated scf accuracy < 12.12356327 Ry
total magnetization = 10.68 Bohr mag/cell
absolute magnetization = 11.80 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-03, avg # of iterations = 1.0
total cpu time spent up to now is 6406.0 secs
total energy = -944.54031399 Ry
Harris-Foulkes estimate = -944.52769199 Ry
estimated scf accuracy < 2.89504461 Ry
total magnetization = 10.55 Bohr mag/cell
absolute magnetization = 11.70 Bohr mag/cell
iteration # 12 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.63E-03, avg # of iterations = 1.0
total cpu time spent up to now is 6938.5 secs
total energy = -944.59310722 Ry
Harris-Foulkes estimate = -944.68613566 Ry
estimated scf accuracy < 7.20347797 Ry
total magnetization = 9.83 Bohr mag/cell
absolute magnetization = 11.13 Bohr mag/cell
iteration # 13 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.63E-03, avg # of iterations = 1.0
total cpu time spent up to now is 7474.5 secs
total energy = -944.65894504 Ry
Harris-Foulkes estimate = -944.69951734 Ry
estimated scf accuracy < 6.63780004 Ry
total magnetization = 9.03 Bohr mag/cell
absolute magnetization = 10.44 Bohr mag/cell
iteration # 14 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.63E-03, avg # of iterations = 1.0
total cpu time spent up to now is 8008.6 secs
total energy = -944.68762158 Ry
Harris-Foulkes estimate = -944.70092109 Ry
estimated scf accuracy < 0.93798857 Ry
total magnetization = 8.71 Bohr mag/cell
absolute magnetization = 10.08 Bohr mag/cell
iteration # 15 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.53E-04, avg # of iterations = 1.0
total cpu time spent up to now is 8549.9 secs
total energy = -944.68455134 Ry
Harris-Foulkes estimate = -944.71834018 Ry
estimated scf accuracy < 1.31950470 Ry
total magnetization = 8.75 Bohr mag/cell
absolute magnetization = 10.01 Bohr mag/cell
iteration # 16 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.53E-04, avg # of iterations = 1.0
total cpu time spent up to now is 9094.6 secs
total energy = -944.69225168 Ry
Harris-Foulkes estimate = -944.71114149 Ry
estimated scf accuracy < 4.23472117 Ry
total magnetization = 8.50 Bohr mag/cell
absolute magnetization = 9.76 Bohr mag/cell
iteration # 17 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.53E-04, avg # of iterations = 1.0
total cpu time spent up to now is 9629.0 secs
total energy = -944.69745645 Ry
Harris-Foulkes estimate = -944.70739773 Ry
estimated scf accuracy < 0.53551206 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.93 Bohr mag/cell
iteration # 18 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.87E-04, avg # of iterations = 1.0
total cpu time spent up to now is 10142.4 secs
total energy = -944.70117271 Ry
Harris-Foulkes estimate = -944.70440641 Ry
estimated scf accuracy < 0.15475527 Ry
total magnetization = 8.63 Bohr mag/cell
absolute magnetization = 9.82 Bohr mag/cell
iteration # 19 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.41E-04, avg # of iterations = 1.0
total cpu time spent up to now is 10679.3 secs
total energy = -944.70247460 Ry
Harris-Foulkes estimate = -944.70501374 Ry
estimated scf accuracy < 0.11305935 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.93 Bohr mag/cell
iteration # 20 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.03E-04, avg # of iterations = 1.0
total cpu time spent up to now is 11217.7 secs
total energy = -944.70408128 Ry
Harris-Foulkes estimate = -944.70399753 Ry
estimated scf accuracy < 0.00923608 Ry
total magnetization = 8.68 Bohr mag/cell
absolute magnetization = 9.84 Bohr mag/cell
iteration # 21 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.40E-06, avg # of iterations = 1.0
total cpu time spent up to now is 11730.4 secs
total energy = -944.70419102 Ry
Harris-Foulkes estimate = -944.70464185 Ry
estimated scf accuracy < 0.02874533 Ry
total magnetization = 8.73 Bohr mag/cell
absolute magnetization = 9.87 Bohr mag/cell
iteration # 22 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.40E-06, avg # of iterations = 1.0
total cpu time spent up to now is 12280.9 secs
total energy = -944.70423483 Ry
Harris-Foulkes estimate = -944.70492039 Ry
estimated scf accuracy < 0.03250896 Ry
total magnetization = 8.73 Bohr mag/cell
absolute magnetization = 9.87 Bohr mag/cell
iteration # 23 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.40E-06, avg # of iterations = 1.0
total cpu time spent up to now is 12833.2 secs
total energy = -944.70468663 Ry
Harris-Foulkes estimate = -944.70492116 Ry
estimated scf accuracy < 0.05579184 Ry
total magnetization = 8.73 Bohr mag/cell
absolute magnetization = 9.85 Bohr mag/cell
iteration # 24 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.40E-06, avg # of iterations = 1.0
total cpu time spent up to now is 13352.1 secs
total energy = -944.70529969 Ry
Harris-Foulkes estimate = -944.70501363 Ry
estimated scf accuracy < 0.00624067 Ry
total magnetization = 8.72 Bohr mag/cell
absolute magnetization = 9.84 Bohr mag/cell
iteration # 25 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.4
total cpu time spent up to now is 13890.5 secs
total energy = -944.70437170 Ry
Harris-Foulkes estimate = -944.70661325 Ry
estimated scf accuracy < 0.25978199 Ry
total magnetization = 8.73 Bohr mag/cell
absolute magnetization = 9.81 Bohr mag/cell
iteration # 26 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 14428.5 secs
total energy = -944.70504298 Ry
Harris-Foulkes estimate = -944.70575275 Ry
estimated scf accuracy < 0.02035480 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.82 Bohr mag/cell
iteration # 27 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 14978.9 secs
total energy = -944.70520574 Ry
Harris-Foulkes estimate = -944.70593511 Ry
estimated scf accuracy < 0.23122137 Ry
total magnetization = 8.72 Bohr mag/cell
absolute magnetization = 9.82 Bohr mag/cell
iteration # 28 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 15500.9 secs
total energy = -944.70522533 Ry
Harris-Foulkes estimate = -944.70646221 Ry
estimated scf accuracy < 0.06134773 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.81 Bohr mag/cell
iteration # 29 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 16011.9 secs
total energy = -944.70532059 Ry
Harris-Foulkes estimate = -944.70642648 Ry
estimated scf accuracy < 0.03465493 Ry
total magnetization = 8.75 Bohr mag/cell
absolute magnetization = 9.80 Bohr mag/cell
iteration # 30 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 16559.0 secs
total energy = -944.70592988 Ry
Harris-Foulkes estimate = -944.70588111 Ry
estimated scf accuracy < 0.00407723 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.81 Bohr mag/cell
iteration # 31 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-06, avg # of iterations = 1.0
total cpu time spent up to now is 17104.5 secs
total energy = -944.70600382 Ry
Harris-Foulkes estimate = -944.70619218 Ry
estimated scf accuracy < 0.01379314 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.79 Bohr mag/cell
iteration # 32 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-06, avg # of iterations = 1.0
total cpu time spent up to now is 17614.0 secs
total energy = -944.70564488 Ry
Harris-Foulkes estimate = -944.70626810 Ry
estimated scf accuracy < 0.00991177 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.78 Bohr mag/cell
iteration # 33 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-06, avg # of iterations = 1.0
total cpu time spent up to now is 18160.7 secs
total energy = -944.70570173 Ry
Harris-Foulkes estimate = -944.70617915 Ry
estimated scf accuracy < 0.08591740 Ry
total magnetization = 8.72 Bohr mag/cell
absolute magnetization = 9.79 Bohr mag/cell
iteration # 34 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-06, avg # of iterations = 1.0
total cpu time spent up to now is 18716.0 secs
total energy = -944.70617788 Ry
Harris-Foulkes estimate = -944.70606880 Ry
estimated scf accuracy < 0.00627911 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.79 Bohr mag/cell
iteration # 35 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-06, avg # of iterations = 1.0
total cpu time spent up to now is 19261.1 secs
total energy = -944.70600866 Ry
Harris-Foulkes estimate = -944.70636662 Ry
estimated scf accuracy < 0.02064512 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.77 Bohr mag/cell
iteration # 36 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-06, avg # of iterations = 1.0
total cpu time spent up to now is 19830.9 secs
total energy = -944.70610700 Ry
Harris-Foulkes estimate = -944.70618533 Ry
estimated scf accuracy < 0.00556809 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.78 Bohr mag/cell
iteration # 37 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-06, avg # of iterations = 1.0
total cpu time spent up to now is 20359.5 secs
total energy = -944.70618050 Ry
Harris-Foulkes estimate = -944.70625565 Ry
estimated scf accuracy < 0.03545132 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.78 Bohr mag/cell
iteration # 38 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.71E-06, avg # of iterations = 1.0
total cpu time spent up to now is 20886.0 secs
total energy = -944.70626124 Ry
Harris-Foulkes estimate = -944.70632300 Ry
estimated scf accuracy < 0.00286016 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.77 Bohr mag/cell
iteration # 39 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.60E-06, avg # of iterations = 1.0
total cpu time spent up to now is 21416.3 secs
total energy = -944.70621888 Ry
Harris-Foulkes estimate = -944.70636088 Ry
estimated scf accuracy < 0.00493982 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.76 Bohr mag/cell
iteration # 40 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.60E-06, avg # of iterations = 1.0
total cpu time spent up to now is 21961.4 secs
total energy = -944.70628842 Ry
Harris-Foulkes estimate = -944.70634130 Ry
estimated scf accuracy < 0.00214868 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.76 Bohr mag/cell
iteration # 41 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.95E-06, avg # of iterations = 1.0
total cpu time spent up to now is 22498.4 secs
total energy = -944.70634989 Ry
Harris-Foulkes estimate = -944.70636848 Ry
estimated scf accuracy < 0.00304026 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.76 Bohr mag/cell
iteration # 42 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.95E-06, avg # of iterations = 1.0
total cpu time spent up to now is 23034.7 secs
total energy = -944.70631494 Ry
Harris-Foulkes estimate = -944.70640709 Ry
estimated scf accuracy < 0.00138479 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.75 Bohr mag/cell
iteration # 43 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 1.0
total cpu time spent up to now is 23552.2 secs
total energy = -944.70614360 Ry
Harris-Foulkes estimate = -944.70656172 Ry
estimated scf accuracy < 0.05757312 Ry
total magnetization = 8.75 Bohr mag/cell
absolute magnetization = 9.76 Bohr mag/cell
iteration # 44 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 1.0
total cpu time spent up to now is 24103.4 secs
total energy = -944.70637369 Ry
Harris-Foulkes estimate = -944.70638541 Ry
estimated scf accuracy < 0.00404534 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.76 Bohr mag/cell
iteration # 45 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 1.0
total cpu time spent up to now is 24658.7 secs
total energy = -944.70632555 Ry
Harris-Foulkes estimate = -944.70643568 Ry
estimated scf accuracy < 0.00337607 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.74 Bohr mag/cell
iteration # 46 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 1.0
total cpu time spent up to now is 25163.4 secs
total energy = -944.70636374 Ry
Harris-Foulkes estimate = -944.70638529 Ry
estimated scf accuracy < 0.00606054 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.75 Bohr mag/cell
iteration # 47 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 1.0
total cpu time spent up to now is 25711.6 secs
total energy = -944.70636806 Ry
Harris-Foulkes estimate = -944.70641570 Ry
estimated scf accuracy < 0.00860253 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.75 Bohr mag/cell
iteration # 48 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 1.0
total cpu time spent up to now is 26250.7 secs
total energy = -944.70640399 Ry
Harris-Foulkes estimate = -944.70640735 Ry
estimated scf accuracy < 0.00071680 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.74 Bohr mag/cell
iteration # 49 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 6.52E-07, avg # of iterations = 1.0
total cpu time spent up to now is 26776.9 secs
total energy = -944.70641404 Ry
Harris-Foulkes estimate = -944.70641585 Ry
estimated scf accuracy < 0.00033819 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.74 Bohr mag/cell
iteration # 50 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 27313.1 secs
total energy = -944.70641473 Ry
Harris-Foulkes estimate = -944.70642701 Ry
estimated scf accuracy < 0.00026844 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.74 Bohr mag/cell
iteration # 51 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 27868.7 secs
total energy = -944.70641561 Ry
Harris-Foulkes estimate = -944.70643473 Ry
estimated scf accuracy < 0.00131505 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.74 Bohr mag/cell
iteration # 52 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 28394.5 secs
total energy = -944.70640563 Ry
Harris-Foulkes estimate = -944.70643177 Ry
estimated scf accuracy < 0.00057356 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.74 Bohr mag/cell
iteration # 53 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 28936.3 secs
total energy = -944.70627355 Ry
Harris-Foulkes estimate = -944.70657211 Ry
estimated scf accuracy < 0.04352339 Ry
total magnetization = 8.73 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 54 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 29474.3 secs
total energy = -944.70643030 Ry
Harris-Foulkes estimate = -944.70644296 Ry
estimated scf accuracy < 0.00099986 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 55 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 30004.0 secs
total energy = -944.70642683 Ry
Harris-Foulkes estimate = -944.70644225 Ry
estimated scf accuracy < 0.00018207 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 56 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 1.0
total cpu time spent up to now is 30542.4 secs
total energy = -944.70637251 Ry
Harris-Foulkes estimate = -944.70649657 Ry
estimated scf accuracy < 0.01878285 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 57 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 1.0
total cpu time spent up to now is 31068.5 secs
total energy = -944.70643025 Ry
Harris-Foulkes estimate = -944.70644430 Ry
estimated scf accuracy < 0.00265106 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 58 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 1.0
total cpu time spent up to now is 31615.2 secs
total energy = -944.70643987 Ry
Harris-Foulkes estimate = -944.70644241 Ry
estimated scf accuracy < 0.00025955 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 59 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 1.0
total cpu time spent up to now is 32218.9 secs
total energy = -944.70644376 Ry
Harris-Foulkes estimate = -944.70644340 Ry
estimated scf accuracy < 0.00005774 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 60 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.25E-08, avg # of iterations = 1.0
total cpu time spent up to now is 32744.8 secs
total energy = -944.70644397 Ry
Harris-Foulkes estimate = -944.70644647 Ry
estimated scf accuracy < 0.00009560 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 61 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.25E-08, avg # of iterations = 1.0
total cpu time spent up to now is 33266.2 secs
total energy = -944.70644233 Ry
Harris-Foulkes estimate = -944.70644812 Ry
estimated scf accuracy < 0.00028987 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 62 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.25E-08, avg # of iterations = 1.0
negative rho (up, down): 0.147E-07 0.441E-09
total cpu time spent up to now is 33806.5 secs
total energy = -944.70645148 Ry
Harris-Foulkes estimate = -944.70644596 Ry
estimated scf accuracy < 0.00003992 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.73 Bohr mag/cell
iteration # 63 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 34334.9 secs
total energy = -944.70644191 Ry
Harris-Foulkes estimate = -944.70645762 Ry
estimated scf accuracy < 0.00152471 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 64 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 34887.6 secs
total energy = -944.70644787 Ry
Harris-Foulkes estimate = -944.70645005 Ry
estimated scf accuracy < 0.00022702 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 65 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
negative rho (up, down): 0.805E-07 0.918E-08
total cpu time spent up to now is 35407.6 secs
total energy = -944.70645380 Ry
Harris-Foulkes estimate = -944.70645033 Ry
estimated scf accuracy < 0.00004177 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 66 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 35939.6 secs
total energy = -944.70644307 Ry
Harris-Foulkes estimate = -944.70646077 Ry
estimated scf accuracy < 0.00162449 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 67 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36493.9 secs
total energy = -944.70644634 Ry
Harris-Foulkes estimate = -944.70645571 Ry
estimated scf accuracy < 0.00177799 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 68 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
negative rho (up, down): 0.204E-07 0.969E-09
total cpu time spent up to now is 37027.5 secs
total energy = -944.70645112 Ry
Harris-Foulkes estimate = -944.70645322 Ry
estimated scf accuracy < 0.00014837 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 69 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
negative rho (up, down): 0.266E-07 0.168E-08
total cpu time spent up to now is 37553.2 secs
total energy = -944.70645254 Ry
Harris-Foulkes estimate = -944.70645398 Ry
estimated scf accuracy < 0.00005789 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 70 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
negative rho (up, down): 0.382E-07 0.310E-08
total cpu time spent up to now is 38104.9 secs
total energy = -944.70645332 Ry
Harris-Foulkes estimate = -944.70645460 Ry
estimated scf accuracy < 0.00006552 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 71 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
negative rho (up, down): 0.264E-07 0.166E-08
total cpu time spent up to now is 38657.6 secs
total energy = -944.70645163 Ry
Harris-Foulkes estimate = -944.70645611 Ry
estimated scf accuracy < 0.00017815 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 72 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.0
negative rho (up, down): 0.519E-07 0.478E-08
total cpu time spent up to now is 39169.6 secs
total energy = -944.70645477 Ry
Harris-Foulkes estimate = -944.70645410 Ry
estimated scf accuracy < 0.00003063 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 73 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.78E-08, avg # of iterations = 1.0
negative rho (up, down): 0.514E-07 0.472E-08
total cpu time spent up to now is 39705.7 secs
total energy = -944.70645336 Ry
Harris-Foulkes estimate = -944.70645652 Ry
estimated scf accuracy < 0.00036319 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 74 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.78E-08, avg # of iterations = 1.0
negative rho (up, down): 0.482E-07 0.426E-08
total cpu time spent up to now is 40228.9 secs
total energy = -944.70645452 Ry
Harris-Foulkes estimate = -944.70645560 Ry
estimated scf accuracy < 0.00010731 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 75 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.78E-08, avg # of iterations = 1.0
negative rho (up, down): 0.107E-06 0.144E-07
total cpu time spent up to now is 40766.6 secs
total energy = -944.70645645 Ry
Harris-Foulkes estimate = -944.70645522 Ry
estimated scf accuracy < 0.00001463 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 76 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.560E-07 0.539E-08
total cpu time spent up to now is 41326.5 secs
total energy = -944.70645416 Ry
Harris-Foulkes estimate = -944.70645699 Ry
estimated scf accuracy < 0.00007382 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 77 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.880E-07 0.106E-07
total cpu time spent up to now is 41757.9 secs
total energy = -944.70645303 Ry
Harris-Foulkes estimate = -944.70645854 Ry
estimated scf accuracy < 0.00156031 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 78 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.102E-06 0.134E-07
total cpu time spent up to now is 42212.5 secs
total energy = -944.70645548 Ry
Harris-Foulkes estimate = -944.70645745 Ry
estimated scf accuracy < 0.00012175 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 79 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.140E-06 0.218E-07
total cpu time spent up to now is 42644.6 secs
total energy = -944.70645691 Ry
Harris-Foulkes estimate = -944.70645691 Ry
estimated scf accuracy < 0.00001815 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.72 Bohr mag/cell
iteration # 80 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.148E-06 0.239E-07
total cpu time spent up to now is 43050.7 secs
total energy = -944.70645688 Ry
Harris-Foulkes estimate = -944.70645767 Ry
estimated scf accuracy < 0.00003065 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 81 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.117E-06 0.165E-07
total cpu time spent up to now is 43455.6 secs
total energy = -944.70645578 Ry
Harris-Foulkes estimate = -944.70645814 Ry
estimated scf accuracy < 0.00007918 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 82 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.183E-06 0.341E-07
total cpu time spent up to now is 43911.8 secs
total energy = -944.70645719 Ry
Harris-Foulkes estimate = -944.70645749 Ry
estimated scf accuracy < 0.00004077 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 83 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.148E-06 0.240E-07
total cpu time spent up to now is 44333.1 secs
total energy = -944.70645682 Ry
Harris-Foulkes estimate = -944.70645817 Ry
estimated scf accuracy < 0.00011670 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 84 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.134E-06 0.204E-07
total cpu time spent up to now is 44744.7 secs
total energy = -944.70645685 Ry
Harris-Foulkes estimate = -944.70645769 Ry
estimated scf accuracy < 0.00005316 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 85 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 1.0
negative rho (up, down): 0.173E-06 0.309E-07
total cpu time spent up to now is 45175.2 secs
total energy = -944.70645765 Ry
Harris-Foulkes estimate = -944.70645733 Ry
estimated scf accuracy < 0.00000592 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 86 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.38E-09, avg # of iterations = 1.0
negative rho (up, down): 0.172E-06 0.307E-07
total cpu time spent up to now is 45571.4 secs
total energy = -944.70645752 Ry
Harris-Foulkes estimate = -944.70645778 Ry
estimated scf accuracy < 0.00000537 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 87 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.88E-09, avg # of iterations = 1.0
negative rho (up, down): 0.173E-06 0.309E-07
total cpu time spent up to now is 46000.3 secs
total energy = -944.70645585 Ry
Harris-Foulkes estimate = -944.70645958 Ry
estimated scf accuracy < 0.00096231 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 88 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.88E-09, avg # of iterations = 1.0
negative rho (up, down): 0.177E-06 0.321E-07
total cpu time spent up to now is 46465.5 secs
total energy = -944.70645737 Ry
Harris-Foulkes estimate = -944.70645812 Ry
estimated scf accuracy < 0.00003749 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 89 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.88E-09, avg # of iterations = 1.0
negative rho (up, down): 0.192E-06 0.367E-07
total cpu time spent up to now is 46862.9 secs
total energy = -944.70645790 Ry
Harris-Foulkes estimate = -944.70645784 Ry
estimated scf accuracy < 0.00000342 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 90 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 1.0
negative rho (up, down): 0.216E-06 0.441E-07
total cpu time spent up to now is 47279.4 secs
total energy = -944.70645804 Ry
Harris-Foulkes estimate = -944.70645804 Ry
estimated scf accuracy < 0.00000469 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 91 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 1.0
negative rho (up, down): 0.216E-06 0.439E-07
total cpu time spent up to now is 47717.9 secs
total energy = -944.70645793 Ry
Harris-Foulkes estimate = -944.70645829 Ry
estimated scf accuracy < 0.00001332 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 92 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 1.0
negative rho (up, down): 0.208E-06 0.413E-07
total cpu time spent up to now is 48173.7 secs
total energy = -944.70645787 Ry
Harris-Foulkes estimate = -944.70645835 Ry
estimated scf accuracy < 0.00001934 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 93 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 1.0
negative rho (up, down): 0.221E-06 0.455E-07
total cpu time spent up to now is 48594.7 secs
total energy = -944.70645801 Ry
Harris-Foulkes estimate = -944.70645823 Ry
estimated scf accuracy < 0.00003458 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 94 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 1.0
negative rho (up, down): 0.202E-06 0.395E-07
total cpu time spent up to now is 49010.2 secs
total energy = -944.70645790 Ry
Harris-Foulkes estimate = -944.70645830 Ry
estimated scf accuracy < 0.00001959 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 95 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 1.0
negative rho (up, down): 0.223E-06 0.462E-07
total cpu time spent up to now is 49418.1 secs
total energy = -944.70645814 Ry
Harris-Foulkes estimate = -944.70645814 Ry
estimated scf accuracy < 0.00000690 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 96 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 1.0
negative rho (up, down): 0.243E-06 0.527E-07
total cpu time spent up to now is 49861.8 secs
total energy = -944.70645829 Ry
Harris-Foulkes estimate = -944.70645824 Ry
estimated scf accuracy < 0.00000140 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 97 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 1.0
negative rho (up, down): 0.241E-06 0.521E-07
total cpu time spent up to now is 50305.4 secs
total energy = -944.70645782 Ry
Harris-Foulkes estimate = -944.70645884 Ry
estimated scf accuracy < 0.00025450 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 98 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 1.0
negative rho (up, down): 0.223E-06 0.463E-07
total cpu time spent up to now is 50705.1 secs
total energy = -944.70645811 Ry
Harris-Foulkes estimate = -944.70645843 Ry
estimated scf accuracy < 0.00001046 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration # 99 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 1.0
negative rho (up, down): 0.235E-06 0.502E-07
total cpu time spent up to now is 51156.6 secs
total energy = -944.70645831 Ry
Harris-Foulkes estimate = -944.70645826 Ry
estimated scf accuracy < 0.00000118 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
iteration #100 ecut= 60.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.07E-09, avg # of iterations = 1.0
negative rho (up, down): 0.239E-06 0.515E-07
total cpu time spent up to now is 51612.3 secs
total energy = -944.70645833 Ry
Harris-Foulkes estimate = -944.70645835 Ry
estimated scf accuracy < 0.00000118 Ry
total magnetization = 8.74 Bohr mag/cell
absolute magnetization = 9.71 Bohr mag/cell
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
Writing output data file ni-100-1x1-11L-allrlxd.save
init_run : 145.93s CPU 151.42s WALL ( 1 calls)
electrons : 42258.93s CPU 51460.76s WALL ( 1 calls)
Called by init_run:
wfcinit : 111.85s CPU 116.92s WALL ( 1 calls)
potinit : 6.19s CPU 6.32s WALL ( 1 calls)
Called by electrons:
c_bands : 28885.93s CPU 35273.54s WALL ( 100 calls)
sum_band : 8551.87s CPU 10340.49s WALL ( 100 calls)
v_of_rho : 491.53s CPU 604.32s WALL ( 101 calls)
newd : 4241.28s CPU 5126.91s WALL ( 101 calls)
mix_rho : 68.27s CPU 80.67s WALL ( 100 calls)
Called by c_bands:
init_us_2 : 125.13s CPU 151.80s WALL ( 2412 calls)
cegterg : 28363.86s CPU 34579.16s WALL ( 1200 calls)
Called by *egterg:
h_psi : 15149.85s CPU 18325.37s WALL ( 2549 calls)
s_psi : 4307.12s CPU 5219.91s WALL ( 2549 calls)
g_psi : 26.87s CPU 32.74s WALL ( 1337 calls)
cdiaghg : 91.72s CPU 111.85s WALL ( 2537 calls)
Called by h_psi:
add_vuspsi : 4303.53s CPU 5229.80s WALL ( 2549 calls)
General routines
calbec : 6373.89s CPU 7716.91s WALL ( 3749 calls)
fft : 215.24s CPU 257.20s WALL ( 3125 calls)
ffts : 5.83s CPU 7.12s WALL ( 402 calls)
fftw : 4350.71s CPU 5212.75s WALL ( 484900 calls)
interpolate : 44.58s CPU 52.87s WALL ( 402 calls)
davcio : 0.12s CPU 81.27s WALL ( 3612 calls)
PWSCF : 11h46m CPU 14h20m WALL
This run was terminated on: 8:53: 2 30Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
STOP 1
-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 819 bytes
Desc: OpenPGP digital signature
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141105/f55b7745/attachment.sig>
More information about the users
mailing list