[Pw_forum] scf convergence for 1-d insulator
Ankit
ankitjain.me.iitk at gmail.com
Thu Apr 10 17:33:48 CEST 2014
Hello all,
I am trying to do scf calculations on 1-D polymer chain, but my scf
calculations are converging. I have tried varying the mixing_beta and
mixing_mode as suggested on many of the pw forum. I am wondering if
someone have any insight on what I am doing wrong.
I am attaching my pw.in and pw.out files. Also I am attaching snapshot
of my molecule as generated by XCrySden.
Thanks a lot,
Ankit Jain
PhD candidate
IIT Indore,
Indore
India
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&control
title='Germanium'
calculation='scf'
restart_mode='from_scratch'
outdir='/scratch'
pseudo_dir='./'
prefix='GEPH_ndisp_4'
disk_io='default'
tprnfor=.true.
etot_conv_thr=1.0d-4
/
&system
ibrav=1
celldm(1)=35.0008
nat=36
ntyp=2
ecutwfc=100
/
&electrons
conv_thr=1.0d-10
mixing_beta=0.1
mixing_mode='local-TF'
/
ATOMIC_SPECIES
CA 12.0107 C.pz-vbc.UPF
HA 1.00794 H.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
CA 1.71835 1.6902 -7.53476
HA 2.80163 1.46627 -7.53476
HA 1.64703 2.79409 -7.53476
CA 1.09697 1.14993 -6.27897
HA 0.0136911 1.3739 -6.27897
HA 1.16819 0.0460281 -6.27897
CA 1.71835 1.6902 -5.02318
HA 2.80163 1.46627 -5.02318
HA 1.64703 2.79409 -5.02318
CA 1.09697 1.14993 -3.76738
HA 0.0136911 1.3739 -3.76738
HA 1.16819 0.0460281 -3.76738
CA 1.71835 1.6902 -2.51159
HA 2.80163 1.46627 -2.51159
HA 1.64703 2.79409 -2.51159
CA 1.08161 1.14993 -1.25579
HA 0.0136911 1.3739 -1.25579
HA 1.16819 0.0460281 -1.25579
CA 1.71835 1.70556 0
HA 2.80163 1.46627 0
HA 1.64703 2.79409 0
CA 1.09697 1.14993 1.25579
HA 0.0136911 1.3739 1.25579
HA 1.16819 0.0460281 1.25579
CA 1.71835 1.6902 2.51159
HA 2.80163 1.46627 2.51159
HA 1.64703 2.79409 2.51159
CA 1.09697 1.14993 3.76738
HA 0.0136911 1.3739 3.76738
HA 1.16819 0.0460281 3.76738
CA 1.71835 1.6902 5.02318
HA 2.80163 1.46627 5.02318
HA 1.64703 2.79409 5.02318
CA 1.09697 1.14993 6.27897
HA 0.0136911 1.3739 6.27897
HA 1.16819 0.0460281 6.27897
K_POINTS automatic
1 1 1 0 0 0
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Program PWSCF v.5.0.2 (svn rev. 9392) starts on 9Apr2014 at 22:54:35
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
Parallel version (MPI), running on 24 processors
R & G space division: proc/nbgrp/npool/nimage = 24
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
Reading input from ./dft_36_0.006/disp_4/pw.in
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1625 1625 405 241355 241355 30175
Max 1626 1626 406 241358 241358 30182
Sum 39021 39021 9737 5792547 5792547 724295
Title:
Germanium
bravais-lattice index = 1
lattice parameter (alat) = 35.0008 a.u.
unit-cell volume = 42877.9401 (a.u.)^3
number of atoms/cell = 36
number of atomic types = 2
number of electrons = 72.00
number of Kohn-Sham states= 36
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.1000
number of iterations used = 8 local-TF mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 35.000800 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
CA 4.00 12.01070 C ( 1.00)
HA 1.00 1.00794 H ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 CA tau( 1) = ( 0.0927753 0.0912555 -0.4068088 )
2 HA tau( 2) = ( 0.1512626 0.0791653 -0.4068088 )
3 HA tau( 3) = ( 0.0889247 0.1508555 -0.4068088 )
4 CA tau( 4) = ( 0.0592264 0.0620858 -0.3390075 )
5 HA tau( 5) = ( 0.0007392 0.0741782 -0.3390075 )
6 HA tau( 6) = ( 0.0630717 0.0024851 -0.3390075 )
7 CA tau( 7) = ( 0.0927753 0.0912555 -0.2712062 )
8 HA tau( 8) = ( 0.1512626 0.0791653 -0.2712062 )
9 HA tau( 9) = ( 0.0889247 0.1508555 -0.2712062 )
10 CA tau( 10) = ( 0.0592264 0.0620858 -0.2034044 )
11 HA tau( 11) = ( 0.0007392 0.0741782 -0.2034044 )
12 HA tau( 12) = ( 0.0630717 0.0024851 -0.2034044 )
13 CA tau( 13) = ( 0.0927753 0.0912555 -0.1356031 )
14 HA tau( 14) = ( 0.1512626 0.0791653 -0.1356031 )
15 HA tau( 15) = ( 0.0889247 0.1508555 -0.1356031 )
16 CA tau( 16) = ( 0.0583971 0.0620858 -0.0678013 )
17 HA tau( 17) = ( 0.0007392 0.0741782 -0.0678013 )
18 HA tau( 18) = ( 0.0630717 0.0024851 -0.0678013 )
19 CA tau( 19) = ( 0.0927753 0.0920848 0.0000000 )
20 HA tau( 20) = ( 0.1512626 0.0791653 0.0000000 )
21 HA tau( 21) = ( 0.0889247 0.1508555 0.0000000 )
22 CA tau( 22) = ( 0.0592264 0.0620858 0.0678013 )
23 HA tau( 23) = ( 0.0007392 0.0741782 0.0678013 )
24 HA tau( 24) = ( 0.0630717 0.0024851 0.0678013 )
25 CA tau( 25) = ( 0.0927753 0.0912555 0.1356031 )
26 HA tau( 26) = ( 0.1512626 0.0791653 0.1356031 )
27 HA tau( 27) = ( 0.0889247 0.1508555 0.1356031 )
28 CA tau( 28) = ( 0.0592264 0.0620858 0.2034044 )
29 HA tau( 29) = ( 0.0007392 0.0741782 0.2034044 )
30 HA tau( 30) = ( 0.0630717 0.0024851 0.2034044 )
31 CA tau( 31) = ( 0.0927753 0.0912555 0.2712062 )
32 HA tau( 32) = ( 0.1512626 0.0791653 0.2712062 )
33 HA tau( 33) = ( 0.0889247 0.1508555 0.2712062 )
34 CA tau( 34) = ( 0.0592264 0.0620858 0.3390075 )
35 HA tau( 35) = ( 0.0007392 0.0741782 0.3390075 )
36 HA tau( 36) = ( 0.0630717 0.0024851 0.3390075 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 5792547 G-vectors FFT dimensions: ( 225, 225, 225)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 16.58 Mb ( 30182, 36)
NL pseudopotentials 5.53 Mb ( 30182, 12)
Each V/rho on FFT grid 7.72 Mb ( 506250)
Each G-vector array 1.84 Mb ( 241357)
G-vector shells 0.08 Mb ( 10158)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 66.32 Mb ( 30182, 144)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.01 Mb ( 12, 36)
Arrays for rho mixing 61.80 Mb ( 506250, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.513300
starting charge 71.99902, renormalised to 72.00000
negative rho (up, down): 0.513E+00 0.000E+00
Starting wfc are 72 randomized atomic wfcs
total cpu time spent up to now is 19.0 secs
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 0.430E+00 0.000E+00
total cpu time spent up to now is 175.7 secs
total energy = -165.74869147 Ry
Harris-Foulkes estimate = -166.00905129 Ry
estimated scf accuracy < 4.99890568 Ry
iteration # 2 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 6.94E-03, avg # of iterations = 1.0
negative rho (up, down): 0.548E-03 0.000E+00
total cpu time spent up to now is 374.9 secs
total energy = -163.97981402 Ry
Harris-Foulkes estimate = -165.77916174 Ry
estimated scf accuracy < 4.16985234 Ry
iteration # 3 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.79E-03, avg # of iterations = 2.0
negative rho (up, down): 0.150E-02 0.000E+00
total cpu time spent up to now is 502.5 secs
total energy = -164.34429867 Ry
Harris-Foulkes estimate = -164.41367296 Ry
estimated scf accuracy < 0.46519189 Ry
iteration # 4 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 6.46E-04, avg # of iterations = 2.0
negative rho (up, down): 0.108E-02 0.000E+00
total cpu time spent up to now is 742.9 secs
total energy = -164.30829473 Ry
Harris-Foulkes estimate = -164.37186475 Ry
estimated scf accuracy < 0.34649563 Ry
iteration # 5 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.81E-04, avg # of iterations = 1.0
negative rho (up, down): 0.894E-07 0.000E+00
total cpu time spent up to now is 792.1 secs
total energy = -164.24385933 Ry
Harris-Foulkes estimate = -164.31443399 Ry
estimated scf accuracy < 0.21164654 Ry
iteration # 6 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.94E-04, avg # of iterations = 1.0
negative rho (up, down): 0.252E-02 0.000E+00
total cpu time spent up to now is 853.8 secs
total energy = -164.23039820 Ry
Harris-Foulkes estimate = -164.24897028 Ry
estimated scf accuracy < 0.10847284 Ry
iteration # 7 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.51E-04, avg # of iterations = 1.0
negative rho (up, down): 0.492E+00 0.000E+00
total cpu time spent up to now is 930.1 secs
total energy = -164.22713853 Ry
Harris-Foulkes estimate = -164.23142758 Ry
estimated scf accuracy < 0.09080986 Ry
iteration # 8 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 2.0
negative rho (up, down): 0.289E+00 0.000E+00
total cpu time spent up to now is 1007.7 secs
total energy = -164.22729486 Ry
Harris-Foulkes estimate = -164.24226309 Ry
estimated scf accuracy < 0.04357408 Ry
iteration # 9 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 6.05E-05, avg # of iterations = 2.0
negative rho (up, down): 0.247E+00 0.000E+00
total cpu time spent up to now is 1110.5 secs
total energy = -164.22329196 Ry
Harris-Foulkes estimate = -164.23166272 Ry
estimated scf accuracy < 0.03431443 Ry
iteration # 10 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.77E-05, avg # of iterations = 1.0
negative rho (up, down): 0.471E+00 0.000E+00
total cpu time spent up to now is 1236.5 secs
total energy = -164.21677550 Ry
Harris-Foulkes estimate = -164.22385188 Ry
estimated scf accuracy < 0.02207910 Ry
iteration # 11 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 7.0
negative rho (up, down): 0.473E+00 0.000E+00
total cpu time spent up to now is 1353.8 secs
total energy = -164.22828054 Ry
Harris-Foulkes estimate = -164.22811129 Ry
estimated scf accuracy < 0.57487658 Ry
iteration # 12 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.484E+00 0.000E+00
total cpu time spent up to now is 1467.4 secs
total energy = -164.22812047 Ry
Harris-Foulkes estimate = -164.22843185 Ry
estimated scf accuracy < 0.57714509 Ry
iteration # 13 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.502E+00 0.000E+00
total cpu time spent up to now is 1588.3 secs
total energy = -164.22734597 Ry
Harris-Foulkes estimate = -164.22817988 Ry
estimated scf accuracy < 0.57658518 Ry
iteration # 14 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.411E+00 0.000E+00
total cpu time spent up to now is 1696.2 secs
total energy = -164.23804519 Ry
Harris-Foulkes estimate = -164.22766674 Ry
estimated scf accuracy < 0.57035376 Ry
iteration # 15 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 2.0
negative rho (up, down): 0.405E+00 0.000E+00
total cpu time spent up to now is 1824.0 secs
total energy = -164.27220643 Ry
Harris-Foulkes estimate = -164.24470404 Ry
estimated scf accuracy < 0.65991800 Ry
iteration # 16 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 2.0
negative rho (up, down): 0.413E+00 0.000E+00
total cpu time spent up to now is 1938.5 secs
total energy = -164.24534672 Ry
Harris-Foulkes estimate = -164.27719920 Ry
estimated scf accuracy < 0.79643745 Ry
iteration # 17 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 2.0
negative rho (up, down): 0.400E+00 0.000E+00
total cpu time spent up to now is 2060.0 secs
total energy = -164.25931619 Ry
Harris-Foulkes estimate = -164.24654877 Ry
estimated scf accuracy < 0.69864661 Ry
iteration # 18 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.150E+00 0.000E+00
total cpu time spent up to now is 2136.4 secs
total energy = -164.27608290 Ry
Harris-Foulkes estimate = -164.25961707 Ry
estimated scf accuracy < 0.72442995 Ry
iteration # 19 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 8.0
negative rho (up, down): 0.231E+00 0.000E+00
total cpu time spent up to now is 2296.0 secs
total energy = -164.24512809 Ry
Harris-Foulkes estimate = -164.32583359 Ry
estimated scf accuracy < 0.98898271 Ry
iteration # 20 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 8.0
negative rho (up, down): 0.373E+00 0.000E+00
total cpu time spent up to now is 2410.0 secs
total energy = -164.21960212 Ry
Harris-Foulkes estimate = -164.27098456 Ry
estimated scf accuracy < 0.66734691 Ry
iteration # 21 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 6.0
negative rho (up, down): 0.365E+00 0.000E+00
total cpu time spent up to now is 2548.3 secs
total energy = -164.25223420 Ry
Harris-Foulkes estimate = -164.25383506 Ry
estimated scf accuracy < 0.79454196 Ry
iteration # 22 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.354E+00 0.000E+00
total cpu time spent up to now is 2656.0 secs
total energy = -164.26631201 Ry
Harris-Foulkes estimate = -164.25232246 Ry
estimated scf accuracy < 0.79540135 Ry
iteration # 23 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.319E+00 0.000E+00
total cpu time spent up to now is 2774.6 secs
total energy = -164.28991201 Ry
Harris-Foulkes estimate = -164.26652441 Ry
estimated scf accuracy < 0.83116667 Ry
iteration # 24 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 4.0
negative rho (up, down): 0.403E+00 0.000E+00
total cpu time spent up to now is 2898.4 secs
total energy = -164.22655723 Ry
Harris-Foulkes estimate = -164.29055212 Ry
estimated scf accuracy < 0.91437314 Ry
iteration # 25 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 6.0
negative rho (up, down): 0.420E+00 0.000E+00
total cpu time spent up to now is 3023.0 secs
total energy = -164.21651622 Ry
Harris-Foulkes estimate = -164.22944223 Ry
estimated scf accuracy < 0.60592760 Ry
iteration # 26 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 7.0
negative rho (up, down): 0.362E+00 0.000E+00
total cpu time spent up to now is 3172.9 secs
total energy = -164.21338795 Ry
Harris-Foulkes estimate = -164.21905810 Ry
estimated scf accuracy < 0.13948108 Ry
iteration # 27 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 7.0
negative rho (up, down): 0.371E+00 0.000E+00
total cpu time spent up to now is 3282.9 secs
total energy = -164.22585934 Ry
Harris-Foulkes estimate = -164.21793327 Ry
estimated scf accuracy < 0.15504363 Ry
iteration # 28 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 6.0
negative rho (up, down): 0.422E+00 0.000E+00
total cpu time spent up to now is 3445.6 secs
total energy = -164.19938481 Ry
Harris-Foulkes estimate = -164.23191237 Ry
estimated scf accuracy < 0.63749745 Ry
iteration # 29 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 8.0
negative rho (up, down): 0.248E+00 0.000E+00
total cpu time spent up to now is 3611.6 secs
total energy = -164.20590718 Ry
Harris-Foulkes estimate = -164.22160964 Ry
estimated scf accuracy < 0.38973287 Ry
iteration # 30 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 7.0
negative rho (up, down): 0.236E+00 0.000E+00
total cpu time spent up to now is 3783.7 secs
total energy = -164.21201614 Ry
Harris-Foulkes estimate = -164.21400089 Ry
estimated scf accuracy < 0.12094521 Ry
iteration # 31 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.226E+00 0.000E+00
total cpu time spent up to now is 3956.3 secs
total energy = -164.21567892 Ry
Harris-Foulkes estimate = -164.21207498 Ry
estimated scf accuracy < 0.11243637 Ry
iteration # 32 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.223E+00 0.000E+00
total cpu time spent up to now is 4088.6 secs
total energy = -164.21542762 Ry
Harris-Foulkes estimate = -164.21578899 Ry
estimated scf accuracy < 0.12613100 Ry
iteration # 33 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.187E+00 0.000E+00
total cpu time spent up to now is 4188.5 secs
total energy = -164.21015585 Ry
Harris-Foulkes estimate = -164.21546502 Ry
estimated scf accuracy < 0.12737833 Ry
iteration # 34 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.135E+00 0.000E+00
total cpu time spent up to now is 4351.1 secs
total energy = -164.20442290 Ry
Harris-Foulkes estimate = -164.21023735 Ry
estimated scf accuracy < 0.11292930 Ry
iteration # 35 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 6.0
negative rho (up, down): 0.936E-01 0.000E+00
total cpu time spent up to now is 4514.2 secs
total energy = -164.21129503 Ry
Harris-Foulkes estimate = -164.21924854 Ry
estimated scf accuracy < 0.49217640 Ry
iteration # 36 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.902E-01 0.000E+00
total cpu time spent up to now is 4714.1 secs
total energy = -164.20281400 Ry
Harris-Foulkes estimate = -164.21136776 Ry
estimated scf accuracy < 0.47055531 Ry
iteration # 37 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 7.0
negative rho (up, down): 0.814E-01 0.000E+00
total cpu time spent up to now is 4931.2 secs
total energy = -164.21156237 Ry
Harris-Foulkes estimate = -164.21187492 Ry
estimated scf accuracy < 0.10990792 Ry
iteration # 38 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.406E-01 0.000E+00
total cpu time spent up to now is 5166.8 secs
total energy = -164.20645988 Ry
Harris-Foulkes estimate = -164.21157395 Ry
estimated scf accuracy < 0.10926930 Ry
iteration # 39 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 6.0
negative rho (up, down): 0.341E-01 0.000E+00
total cpu time spent up to now is 5413.1 secs
total energy = -164.21574301 Ry
Harris-Foulkes estimate = -164.21344235 Ry
estimated scf accuracy < 0.27478375 Ry
iteration # 40 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.309E-01 0.000E+00
total cpu time spent up to now is 5655.5 secs
total energy = -164.21958793 Ry
Harris-Foulkes estimate = -164.21577825 Ry
estimated scf accuracy < 0.28286833 Ry
iteration # 41 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 5.0
negative rho (up, down): 0.327E-01 0.000E+00
total cpu time spent up to now is 5957.4 secs
total energy = -164.22091511 Ry
Harris-Foulkes estimate = -164.22094075 Ry
estimated scf accuracy < 0.54581249 Ry
iteration # 42 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.405E-01 0.000E+00
total cpu time spent up to now is 6198.6 secs
total energy = -164.21754105 Ry
Harris-Foulkes estimate = -164.22092544 Ry
estimated scf accuracy < 0.54601750 Ry
iteration # 43 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
negative rho (up, down): 0.602E-01 0.000E+00
total cpu time spent up to now is 6415.8 secs
total energy = -164.20646934 Ry
Harris-Foulkes estimate = -164.21755339 Ry
estimated scf accuracy < 0.53672777 Ry
iteration # 44 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 7.0
negative rho (up, down): 0.470E-01 0.000E+00
total cpu time spent up to now is 6604.1 secs
total energy = -164.21111152 Ry
Harris-Foulkes estimate = -164.21102604 Ry
estimated scf accuracy < 0.00396069 Ry
iteration # 45 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.50E-06, avg # of iterations = 1.0
negative rho (up, down): 0.439E-01 0.000E+00
total cpu time spent up to now is 6807.7 secs
total energy = -164.21093407 Ry
Harris-Foulkes estimate = -164.21112588 Ry
estimated scf accuracy < 0.00446715 Ry
iteration # 46 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.50E-06, avg # of iterations = 1.0
negative rho (up, down): 0.397E-01 0.000E+00
total cpu time spent up to now is 7037.3 secs
total energy = -164.21108342 Ry
Harris-Foulkes estimate = -164.21094596 Ry
estimated scf accuracy < 0.00400352 Ry
iteration # 47 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.50E-06, avg # of iterations = 1.0
negative rho (up, down): 0.375E-01 0.000E+00
total cpu time spent up to now is 7357.6 secs
total energy = -164.21085499 Ry
Harris-Foulkes estimate = -164.21109603 Ry
estimated scf accuracy < 0.00508252 Ry
iteration # 48 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.50E-06, avg # of iterations = 1.0
negative rho (up, down): 0.368E-01 0.000E+00
total cpu time spent up to now is 7756.3 secs
total energy = -164.21074962 Ry
Harris-Foulkes estimate = -164.21086982 Ry
estimated scf accuracy < 0.00459135 Ry
iteration # 49 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.50E-06, avg # of iterations = 1.0
negative rho (up, down): 0.393E-01 0.000E+00
total cpu time spent up to now is 8036.1 secs
total energy = -164.21072338 Ry
Harris-Foulkes estimate = -164.21075761 Ry
estimated scf accuracy < 0.00389029 Ry
iteration # 50 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.40E-06, avg # of iterations = 1.0
negative rho (up, down): 0.406E-01 0.000E+00
total cpu time spent up to now is 8332.4 secs
total energy = -164.21072738 Ry
Harris-Foulkes estimate = -164.21073486 Ry
estimated scf accuracy < 0.00329484 Ry
iteration # 51 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 6.0
negative rho (up, down): 0.379E-01 0.000E+00
total cpu time spent up to now is 8511.7 secs
total energy = -164.20979759 Ry
Harris-Foulkes estimate = -164.21128390 Ry
estimated scf accuracy < 0.04344935 Ry
iteration # 52 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 7.0
negative rho (up, down): 0.232E-01 0.000E+00
total cpu time spent up to now is 8794.9 secs
total energy = -164.21123266 Ry
Harris-Foulkes estimate = -164.21134314 Ry
estimated scf accuracy < 0.05457770 Ry
iteration # 53 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.115E-01 0.000E+00
total cpu time spent up to now is 9093.1 secs
total energy = -164.21093735 Ry
Harris-Foulkes estimate = -164.21124012 Ry
estimated scf accuracy < 0.05462233 Ry
iteration # 54 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.984E-02 0.000E+00
total cpu time spent up to now is 9462.2 secs
total energy = -164.21056546 Ry
Harris-Foulkes estimate = -164.21094200 Ry
estimated scf accuracy < 0.05351551 Ry
iteration # 55 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.957E-02 0.000E+00
total cpu time spent up to now is 9752.2 secs
total energy = -164.21064211 Ry
Harris-Foulkes estimate = -164.21057226 Ry
estimated scf accuracy < 0.05100079 Ry
iteration # 56 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.966E-02 0.000E+00
total cpu time spent up to now is 10045.7 secs
total energy = -164.21062063 Ry
Harris-Foulkes estimate = -164.21064688 Ry
estimated scf accuracy < 0.05076234 Ry
iteration # 57 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.987E-02 0.000E+00
total cpu time spent up to now is 10344.2 secs
total energy = -164.21060878 Ry
Harris-Foulkes estimate = -164.21062331 Ry
estimated scf accuracy < 0.04996546 Ry
iteration # 58 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.941E-02 0.000E+00
total cpu time spent up to now is 10568.4 secs
total energy = -164.21052897 Ry
Harris-Foulkes estimate = -164.21061241 Ry
estimated scf accuracy < 0.04909052 Ry
iteration # 59 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.936E-02 0.000E+00
total cpu time spent up to now is 11067.8 secs
total energy = -164.20995009 Ry
Harris-Foulkes estimate = -164.21053424 Ry
estimated scf accuracy < 0.04761250 Ry
iteration # 60 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 6.0
negative rho (up, down): 0.780E-02 0.000E+00
total cpu time spent up to now is 11403.5 secs
total energy = -164.21058277 Ry
Harris-Foulkes estimate = -164.21074142 Ry
estimated scf accuracy < 0.01073034 Ry
iteration # 61 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.684E-02 0.000E+00
total cpu time spent up to now is 11785.0 secs
total energy = -164.21032676 Ry
Harris-Foulkes estimate = -164.21058602 Ry
estimated scf accuracy < 0.01015186 Ry
iteration # 62 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 6.0
negative rho (up, down): 0.517E-02 0.000E+00
total cpu time spent up to now is 12180.4 secs
total energy = -164.21076126 Ry
Harris-Foulkes estimate = -164.21081189 Ry
estimated scf accuracy < 0.02285913 Ry
iteration # 63 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.420E-02 0.000E+00
total cpu time spent up to now is 12665.3 secs
total energy = -164.21076325 Ry
Harris-Foulkes estimate = -164.21076213 Ry
estimated scf accuracy < 0.02278043 Ry
iteration # 64 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.388E-02 0.000E+00
total cpu time spent up to now is 13109.8 secs
total energy = -164.21081511 Ry
Harris-Foulkes estimate = -164.21076356 Ry
estimated scf accuracy < 0.02285075 Ry
iteration # 65 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 13352.2 secs
total energy = -164.21069282 Ry
Harris-Foulkes estimate = -164.21081541 Ry
estimated scf accuracy < 0.02318824 Ry
iteration # 66 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.337E-02 0.000E+00
total cpu time spent up to now is 13643.3 secs
total energy = -164.21066785 Ry
Harris-Foulkes estimate = -164.21069355 Ry
estimated scf accuracy < 0.02277478 Ry
iteration # 67 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.343E-02 0.000E+00
total cpu time spent up to now is 13973.7 secs
total energy = -164.21070121 Ry
Harris-Foulkes estimate = -164.21066830 Ry
estimated scf accuracy < 0.02251806 Ry
iteration # 68 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.302E-02 0.000E+00
total cpu time spent up to now is 14284.2 secs
total energy = -164.21089598 Ry
Harris-Foulkes estimate = -164.21070148 Ry
estimated scf accuracy < 0.02248576 Ry
iteration # 69 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.239E-02 0.000E+00
total cpu time spent up to now is 14805.1 secs
total energy = -164.21075751 Ry
Harris-Foulkes estimate = -164.21089721 Ry
estimated scf accuracy < 0.02334172 Ry
iteration # 70 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.184E-01 0.000E+00
total cpu time spent up to now is 15119.6 secs
total energy = -164.20980342 Ry
Harris-Foulkes estimate = -164.21075827 Ry
estimated scf accuracy < 0.02306255 Ry
iteration # 71 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 7.0
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 15363.3 secs
total energy = -164.20846205 Ry
Harris-Foulkes estimate = -164.21135350 Ry
estimated scf accuracy < 0.08439569 Ry
iteration # 72 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 8.0
negative rho (up, down): 0.234E-02 0.000E+00
total cpu time spent up to now is 15687.9 secs
total energy = -164.21084101 Ry
Harris-Foulkes estimate = -164.21143737 Ry
estimated scf accuracy < 0.10100239 Ry
iteration # 73 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.310E-02 0.000E+00
total cpu time spent up to now is 15949.4 secs
total energy = -164.21060254 Ry
Harris-Foulkes estimate = -164.21084582 Ry
estimated scf accuracy < 0.09866071 Ry
iteration # 74 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.264E-02 0.000E+00
total cpu time spent up to now is 16216.6 secs
total energy = -164.21077433 Ry
Harris-Foulkes estimate = -164.21060697 Ry
estimated scf accuracy < 0.09739615 Ry
iteration # 75 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.324E-02 0.000E+00
total cpu time spent up to now is 16515.1 secs
total energy = -164.21055515 Ry
Harris-Foulkes estimate = -164.21077722 Ry
estimated scf accuracy < 0.09699077 Ry
iteration # 76 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.310E-02 0.000E+00
total cpu time spent up to now is 16725.9 secs
total energy = -164.21060239 Ry
Harris-Foulkes estimate = -164.21056312 Ry
estimated scf accuracy < 0.09349689 Ry
iteration # 77 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.326E-02 0.000E+00
total cpu time spent up to now is 16952.6 secs
total energy = -164.21076381 Ry
Harris-Foulkes estimate = -164.21060967 Ry
estimated scf accuracy < 0.09304243 Ry
iteration # 78 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.222E-02 0.000E+00
total cpu time spent up to now is 17351.2 secs
total energy = -164.21053550 Ry
Harris-Foulkes estimate = -164.21076772 Ry
estimated scf accuracy < 0.09154331 Ry
iteration # 79 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.478E-02 0.000E+00
total cpu time spent up to now is 17586.1 secs
total energy = -164.21058345 Ry
Harris-Foulkes estimate = -164.21054209 Ry
estimated scf accuracy < 0.08944216 Ry
iteration # 80 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.151E-01 0.000E+00
total cpu time spent up to now is 17733.6 secs
total energy = -164.21062217 Ry
Harris-Foulkes estimate = -164.21058975 Ry
estimated scf accuracy < 0.08858707 Ry
iteration # 81 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.378E-02 0.000E+00
total cpu time spent up to now is 18036.7 secs
total energy = -164.21139312 Ry
Harris-Foulkes estimate = -164.21063080 Ry
estimated scf accuracy < 0.08871069 Ry
iteration # 82 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.254E-02 0.000E+00
total cpu time spent up to now is 18431.7 secs
total energy = -164.21125901 Ry
Harris-Foulkes estimate = -164.21139858 Ry
estimated scf accuracy < 0.08999058 Ry
iteration # 83 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.438E-02 0.000E+00
total cpu time spent up to now is 18709.5 secs
total energy = -164.21103499 Ry
Harris-Foulkes estimate = -164.21126159 Ry
estimated scf accuracy < 0.08990553 Ry
iteration # 84 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.113E-01 0.000E+00
total cpu time spent up to now is 18938.0 secs
total energy = -164.20902695 Ry
Harris-Foulkes estimate = -164.21103678 Ry
estimated scf accuracy < 0.08899964 Ry
iteration # 85 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 7.0
negative rho (up, down): 0.209E-02 0.000E+00
total cpu time spent up to now is 19308.2 secs
total energy = -164.21034280 Ry
Harris-Foulkes estimate = -164.21031265 Ry
estimated scf accuracy < 0.01108954 Ry
iteration # 86 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.363E-02 0.000E+00
total cpu time spent up to now is 19541.4 secs
total energy = -164.21036417 Ry
Harris-Foulkes estimate = -164.21038205 Ry
estimated scf accuracy < 0.00959644 Ry
iteration # 87 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.110E-02 0.000E+00
total cpu time spent up to now is 19998.7 secs
total energy = -164.21022734 Ry
Harris-Foulkes estimate = -164.21037764 Ry
estimated scf accuracy < 0.00915982 Ry
iteration # 88 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 6.0
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 20409.3 secs
total energy = -164.21084644 Ry
Harris-Foulkes estimate = -164.21089824 Ry
estimated scf accuracy < 0.03884540 Ry
iteration # 89 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.167E-02 0.000E+00
total cpu time spent up to now is 20732.3 secs
total energy = -164.21078530 Ry
Harris-Foulkes estimate = -164.21084774 Ry
estimated scf accuracy < 0.03874206 Ry
iteration # 90 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.258E-02 0.000E+00
total cpu time spent up to now is 21145.6 secs
total energy = -164.21052030 Ry
Harris-Foulkes estimate = -164.21078594 Ry
estimated scf accuracy < 0.03825158 Ry
iteration # 91 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.223E-02 0.000E+00
total cpu time spent up to now is 21577.7 secs
total energy = -164.21069003 Ry
Harris-Foulkes estimate = -164.21052420 Ry
estimated scf accuracy < 0.03657902 Ry
iteration # 92 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.251E-02 0.000E+00
total cpu time spent up to now is 21875.8 secs
total energy = -164.21080745 Ry
Harris-Foulkes estimate = -164.21069265 Ry
estimated scf accuracy < 0.03674746 Ry
iteration # 93 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.275E-02 0.000E+00
total cpu time spent up to now is 22294.5 secs
total energy = -164.21076543 Ry
Harris-Foulkes estimate = -164.21080799 Ry
estimated scf accuracy < 0.03694293 Ry
iteration # 94 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.325E-02 0.000E+00
total cpu time spent up to now is 22619.1 secs
total energy = -164.21077896 Ry
Harris-Foulkes estimate = -164.21076581 Ry
estimated scf accuracy < 0.03662120 Ry
iteration # 95 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.303E-02 0.000E+00
total cpu time spent up to now is 23129.3 secs
total energy = -164.21068812 Ry
Harris-Foulkes estimate = -164.21077937 Ry
estimated scf accuracy < 0.03650658 Ry
iteration # 96 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.478E-01 0.000E+00
total cpu time spent up to now is 23390.8 secs
total energy = -164.20865245 Ry
Harris-Foulkes estimate = -164.21068945 Ry
estimated scf accuracy < 0.03557404 Ry
iteration # 97 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 7.0
negative rho (up, down): 0.652E-02 0.000E+00
total cpu time spent up to now is 23699.9 secs
total energy = -164.20740435 Ry
Harris-Foulkes estimate = -164.21449559 Ry
estimated scf accuracy < 0.30782103 Ry
iteration # 98 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 8.0
negative rho (up, down): 0.748E-02 0.000E+00
total cpu time spent up to now is 23993.8 secs
total energy = -164.21051773 Ry
Harris-Foulkes estimate = -164.21067868 Ry
estimated scf accuracy < 0.00545971 Ry
iteration # 99 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 1.0
negative rho (up, down): 0.637E-02 0.000E+00
total cpu time spent up to now is 24280.0 secs
total energy = -164.21026438 Ry
Harris-Foulkes estimate = -164.21052653 Ry
estimated scf accuracy < 0.00458159 Ry
iteration #100 ecut= 100.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.58E-06, avg # of iterations = 6.0
negative rho (up, down): 0.234E-02 0.000E+00
total cpu time spent up to now is 24873.7 secs
total energy = -164.20993828 Ry
Harris-Foulkes estimate = -164.21137926 Ry
estimated scf accuracy < 0.09073005 Ry
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
Writing output data file GEPH_ndisp_4.save
init_run : 17.32s CPU 18.38s WALL ( 1 calls)
electrons : 24000.74s CPU 24854.76s WALL ( 1 calls)
Called by init_run:
wfcinit : 9.40s CPU 10.29s WALL ( 1 calls)
potinit : 0.59s CPU 0.63s WALL ( 1 calls)
Called by electrons:
c_bands : 1017.76s CPU 1104.51s WALL ( 100 calls)
sum_band : 249.50s CPU 265.79s WALL ( 100 calls)
v_of_rho : 21.94s CPU 23.21s WALL ( 101 calls)
mix_rho : 22606.27s CPU 23341.96s WALL ( 100 calls)
Called by c_bands:
init_us_2 : 4.07s CPU 4.35s WALL ( 201 calls)
cegterg : 1015.32s CPU 1101.90s WALL ( 100 calls)
Called by *egterg:
h_psi : 915.95s CPU 990.77s WALL ( 362 calls)
g_psi : 3.63s CPU 3.64s WALL ( 261 calls)
cdiaghg : 3.06s CPU 3.20s WALL ( 361 calls)
Called by h_psi:
add_vuspsi : 4.96s CPU 4.99s WALL ( 362 calls)
General routines
calbec : 6.53s CPU 6.55s WALL ( 362 calls)
fft : 43.86s CPU 46.04s WALL ( 404 calls)
ffts : 14848.39s CPU 15571.74s WALL ( 140214 calls)
fftw : 1014.77s CPU 1104.66s WALL ( 19042 calls)
davcio : 0.00s CPU 1.54s WALL ( 100 calls)
Parallel routines
fft_scatter : 7020.48s CPU 7446.41s WALL ( 159660 calls)
PWSCF : 6h40m CPU 6h54m WALL
This run was terminated on: 5:49:11 10Apr2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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