[Pw_forum] error on phonon calculation (root not converged)
Liping YU
lyu7 at ncsu.edu
Fri Apr 7 04:10:51 CEST 2006
Dear PWSCF users,
I am performing some calculation on phonons of SrTiO3 by using PWSCF
(ver3.0).
I run SCF first and then do PH.x at gamma point. The convergence in scf
calculation
was reached. However during PH.x, I got the message like
"kpoint 1 ibnd 81 solve_linter: root not converged 0.145E+30".
pls see the detail of this in the follwed output file (the first
occurance of this message
was highlighted). Thanks for your advice.
liping
================ input file for ph.x ===================
'2*2*1 cb srtio3'
&inputph
prefix = 'cb-st'
amass(1) = 87.620
amass(2) = 47.86700
amass(3) = 16.0
tr2_ph = 1e-18
trans = .true.
zue = .true.
epsil = .true.
fildyn = 'cb-st.221.dynG'
iverbosity = 1
outdir='./tmp/'
0.0 0.0 0.0
================ input file for scf ======================
&CONTROL
title = 'scf on cubic perovskite SrTiO3' ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './tmp/' ,
pseudo_dir = '../../pseudo/' ,
prefix = 'cb-st' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 6,
celldm(1) = 14.55327346
celldm(3) = 0.5
nat = 20,
ntyp = 3,
ecutwfc = 30 ,
ecutrho = 270 ,
/
&ELECTRONS
conv_thr = 1.D-8 ,
/
ATOMIC_SPECIES
Sr 87.62000 038-Sr-ca-sp-vgrp.uspp.UPF
Ti 47.86700 022-Ti-ca-sp-vgrp.uspp.UPF
O 16.00000 008-O-ca--vgrp.uspp.UPF
ATOMIC_POSITIONS crystal
Sr 0.00 0.00 0.00
Sr 0.50 0.00 0.00
Sr 0.00 0.50 0.00
Sr 0.50 0.50 0.00
O 0.25 0.25 0.00
O 0.25 0.75 0.00
O 0.75 0.25 0.00
O 0.75 0.75 0.00
Ti 0.25 0.25 0.5
Ti 0.25 0.75 0.5
Ti 0.75 0.25 0.5
Ti 0.75 0.75 0.5
O 0.00 0.25 0.5
O 0.00 0.75 0.5
O 0.50 0.25 0.5
O 0.50 0.75 0.5
O 0.25 0.00 0.5
O 0.75 0.00 0.5
O 0.25 0.50 0.5
O 0.75 0.50 0.5
K_POINTS automatic
4 4 8 0 0 0
===================== output file of runing ph.x
============================== Program PHONON v.3.0 starts ...
Today is 5Apr2006 at 22: 2:27
Parallel version (MPI)
Number of processors in use: 32
K-points division: npool = 4
R & G space division: proc/pool = 8
Ultrasoft (Vanderbilt) Pseudopotentials
Reading file cb-st.save ... only dimensions
read complete
Reading file cb-st.save ... all except wavefuctions
read complete
Planes per process (thick) : nr3 = 40 npp = 5 ncplane = 6400
Planes per process (smooth): nr3s= 28 npps= 4 ncplanes= 3136
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 5 567 14421 4 253 4261 74 698
2 5 567 14421 4 254 4264 75 699
3 5 567 14421 4 253 4257 76 698
4 5 569 14421 4 253 4261 76 698
5 5 569 14421 3 253 4265 75 697
6 5 569 14421 3 253 4269 75 697
7 5 569 14421 3 253 4263 75 697
8 5 568 14420 3 253 4265 75 697
0 40 4545 115367 28 2025 34105 601 5581
nbndx = 80 nbnd = 80 natomwfc = 108 npwx = 542
nelec = 160.00 nkb = 240 ngl = 1003
autoval = -.5378E+01
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
.......
.......
.......
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000)
'2*2*1 cb srtio3'
crystal is
bravais-lattice index = 6
lattice parameter (a_0) = 14.5533 a.u.
unit-cell volume = 1541.1754 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 3
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 270.0000 Ry
convergence threshold = 1.0E-18
beta = 0.7000
number of iterations used = 4
celldm(1)= 14.55327 celldm(2)= 0.00000 celldm(3)= 0.50000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.5000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 1.0000 0.0000 )
b(3) = ( 0.0000 0.0000 2.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Sr 87.6200 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Sr 87.6200 tau( 2) = ( 0.50000 0.00000 0.00000 )
3 Sr 87.6200 tau( 3) = ( 0.00000 0.50000 0.00000 )
4 Sr 87.6200 tau( 4) = ( 0.50000 0.50000 0.00000 )
5 O 16.0000 tau( 5) = ( 0.25000 0.25000 0.00000 )
6 O 16.0000 tau( 6) = ( 0.25000 0.75000 0.00000 )
7 O 16.0000 tau( 7) = ( 0.75000 0.25000 0.00000 )
8 O 16.0000 tau( 8) = ( 0.75000 0.75000 0.00000 )
9 Ti 47.8670 tau( 9) = ( 0.25000 0.25000 0.25000 )
10 Ti 47.8670 tau(10) = ( 0.25000 0.75000 0.25000 )
11 Ti 47.8670 tau(11) = ( 0.75000 0.25000 0.25000 )
12 Ti 47.8670 tau(12) = ( 0.75000 0.75000 0.25000 )
13 O 16.0000 tau(13) = ( 0.00000 0.25000 0.25000 )
14 O 16.0000 tau(14) = ( 0.00000 0.75000 0.25000 )
15 O 16.0000 tau(15) = ( 0.50000 0.25000 0.25000 )
16 O 16.0000 tau(16) = ( 0.50000 0.75000 0.25000 )
17 O 16.0000 tau(17) = ( 0.25000 0.00000 0.25000 )
18 O 16.0000 tau(18) = ( 0.75000 0.00000 0.25000 )
19 O 16.0000 tau(19) = ( 0.25000 0.50000 0.25000 )
20 O 16.0000 tau(20) = ( 0.75000 0.50000 0.25000 )
Computing dynamical matrix for
q = ( 0.00000 0.00000 0.00000 )
17 Sym.Ops. (with q -> -q+G )
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
..........
..........
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
This transformation sends q -> -q+G
isym = 17 identity
cryst. s(17) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(17) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 1448.5230 ( 14421 G-vectors) FFT grid: ( 80, 80, 40)
G cutoff = 643.7880 ( 4261 G-vectors) smooth grid: ( 56, 56, 28)
number of k points= 30
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500
.......
.......
.......
k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0312500
k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
pseudo 1 is st (US) zval = 10.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 883 points
The pseudopotential has 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 = 1.000 1.000 1.000
1.000 1.000
pseudo 2 is ti (US) zval = 12.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 851 points
The pseudopotential has 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 5 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
pseudo 3 is ox (US) zval = 6.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 737 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700
Atomic displacements:
There are 44 irreducible representations
Representation 1 1 modes - To be done
Phonon polarizations are as follows:
mode # 1
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
.....
.....
.....
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 44 1 modes - To be done
Phonon polarizations are as follows:
mode # 60
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.50000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.50000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.50000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.50000 0.00000 )
PHONON : 5m47.70s CPU time
Alpha used in Ewald sum = 2.3000
Electric Fields Calculation
iter # 1 total cpu time : 625.1 secs av.it.: 7.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.708E-08
iter # 2 total cpu time : 748.8 secs av.it.: 15.3
thresh= 0.841E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.517E-09
iter # 3 total cpu time : 869.8 secs av.it.: 15.0
thresh= 0.227E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-10
iter # 4 total cpu time : 995.4 secs av.it.: 15.6
thresh= 0.358E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.890E-12
iter # 5 total cpu time : 1122.9 secs av.it.: 16.0
thresh= 0.943E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.830E-13
iter # 6 total cpu time : 1252.7 secs av.it.: 16.7
thresh= 0.288E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.874E-13
iter # 7 total cpu time : 1362.9 secs av.it.: 13.9
thresh= 0.296E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.608E-14
iter # 8 total cpu time : 1484.7 secs av.it.: 15.6
thresh= 0.780E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-13
iter # 9 total cpu time : 1594.0 secs av.it.: 13.9
thresh= 0.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-15
/ *kpoint 3 ibnd 81 solve_e: root not converged 0.807E-08*
/
iter # 10 total cpu time : 1722.1 secs av.it.: 16.5
thresh= 0.102E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-17
iter # 11 total cpu time : 1854.0 secs av.it.: 17.1
thresh= 0.104E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.770E-19
End of electric fields calculation
Dielectric constant in cartesian axis
( 222.132926158 0.000000000 0.000000000 )
( 0.000000000 222.132926158 0.000000000 )
( 0.000000000 0.000000000 6.253208593 )
Effective charges E-U in cartesian axis
atom 1
( 1.79803 0.00000 0.00000 )
( 0.00000 1.79803 0.00000 )
( 0.00000 0.00000 2.54009 )
atom 2
( 1.79803 0.00000 0.00000 )
( 0.00000 1.79803 0.00000 )
( 0.00000 0.00000 2.54009 )
atom 3
( 1.79803 0.00000 0.00000 )
( 0.00000 1.79803 0.00000 )
( 0.00000 0.00000 2.54009 )
atom 4
( 1.79803 0.00000 0.00000 )
( 0.00000 1.79803 0.00000 )
( 0.00000 0.00000 2.54009 )
atom 5
( -4.77021 0.00000 0.00000 )
( 0.00000 -4.77021 0.00000 )
( 0.00000 0.00000 -5.62276 )
atom 6
( -4.77021 0.00000 0.00000 )
( 0.00000 -4.77021 0.00000 )
( 0.00000 0.00000 -5.62276 )
atom 7
( -4.77021 0.00000 0.00000 )
( 0.00000 -4.77021 0.00000 )
( 0.00000 0.00000 -5.62276 )
atom 8
( -4.77021 0.00000 0.00000 )
( 0.00000 -4.77021 0.00000 )
( 0.00000 0.00000 -5.62276 )
atom 9
( 6.39976 0.00000 0.00000 )
( 0.00000 6.39976 0.00000 )
( 0.00000 0.00000 7.08723 )
atom 10
( 6.39976 0.00000 0.00000 )
( 0.00000 6.39976 0.00000 )
( 0.00000 0.00000 7.08723 )
atom 11
( 6.39976 0.00000 0.00000 )
( 0.00000 6.39976 0.00000 )
( 0.00000 0.00000 7.08723 )
atom 12
( 6.39976 0.00000 0.00000 )
( 0.00000 6.39976 0.00000 )
( 0.00000 0.00000 7.08723 )
atom 13
( -4.18260 0.00000 0.00000 )
( 0.00000 0.68680 0.00000 )
( 0.00000 0.00000 -2.01273 )
atom 14
( -4.18260 0.00000 0.00000 )
( 0.00000 0.68680 0.00000 )
( 0.00000 0.00000 -2.01273 )
atom 15
( -4.18260 0.00000 0.00000 )
( 0.00000 0.68680 0.00000 )
( 0.00000 0.00000 -2.01273 )
atom 16
( -4.18260 0.00000 0.00000 )
( 0.00000 0.68680 0.00000 )
( 0.00000 0.00000 -2.01273 )
atom 17
( 0.68680 0.00000 0.00000 )
( 0.00000 -4.18260 0.00000 )
( 0.00000 0.00000 -2.01273 )
atom 18
( 0.68680 0.00000 0.00000 )
( 0.00000 -4.18260 0.00000 )
( 0.00000 0.00000 -2.01273 )
atom 19
( 0.68680 0.00000 0.00000 )
( 0.00000 -4.18260 0.00000 )
( 0.00000 0.00000 -2.01273 )
atom 20
( 0.68680 0.00000 0.00000 )
( 0.00000 -4.18260 0.00000 )
( 0.00000 0.00000 -2.01273 )
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 2878.9 secs av.it.: 6.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.245E-06
iter # 2 total cpu time : 2919.2 secs av.it.: 14.8
thresh= 0.495E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-08
iter # 3 total cpu time : 2959.2 secs av.it.: 14.9
thresh= 0.758E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-09
iter # 4 total cpu time : 2998.0 secs av.it.: 14.1
thresh= 0.108E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.370E-12
iter # 5 total cpu time : 3038.5 secs av.it.: 15.2
thresh= 0.608E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-14
iter # 6 total cpu time : 3079.0 secs av.it.: 15.0
thresh= 0.624E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.584E-16
iter # 7 total cpu time : 3118.2 secs av.it.: 14.6
thresh= 0.764E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.780E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 3152.7 secs av.it.: 5.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.365E-06
iter # 2 total cpu time : 3191.0 secs av.it.: 13.9
thresh= 0.604E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.513E-07
iter # 3 total cpu time : 3229.0 secs av.it.: 13.9
thresh= 0.227E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.409E-09
iter # 4 total cpu time : 3267.5 secs av.it.: 14.2
thresh= 0.202E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.607E-11
iter # 5 total cpu time : 3305.6 secs av.it.: 14.1
thresh= 0.246E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.917E-13
iter # 6 total cpu time : 3344.4 secs av.it.: 14.4
thresh= 0.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.712E-15
iter # 7 total cpu time : 3384.1 secs av.it.: 14.9
thresh= 0.267E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-16
iter # 8 total cpu time : 3424.8 secs av.it.: 15.1
thresh= 0.539E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.437E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 3482.5 secs av.it.: 6.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.712E-07
iter # 2 total cpu time : 3565.4 secs av.it.: 16.1
thresh= 0.267E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-08
iter # 3 total cpu time : 3648.9 secs av.it.: 16.2
thresh= 0.472E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.622E-10
iter # 4 total cpu time : 3731.5 secs av.it.: 15.9
thresh= 0.789E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.409E-12
iter # 5 total cpu time : 3815.6 secs av.it.: 16.3
thresh= 0.639E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-14
iter # 6 total cpu time : 3898.9 secs av.it.: 16.1
thresh= 0.426E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.557E-16
iter # 7 total cpu time : 3980.1 secs av.it.: 15.7
thresh= 0.747E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 4049.7 secs av.it.: 6.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.712E-07
iter # 2 total cpu time : 4133.1 secs av.it.: 16.2
thresh= 0.267E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-08
iter # 3 total cpu time : 4217.1 secs av.it.: 16.3
thresh= 0.472E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.622E-10
iter # 4 total cpu time : 4299.8 secs av.it.: 16.0
thresh= 0.789E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.409E-12
iter # 5 total cpu time : 4384.5 secs av.it.: 16.4
thresh= 0.639E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-14
iter # 6 total cpu time : 4468.5 secs av.it.: 16.1
thresh= 0.426E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.557E-16
iter # 7 total cpu time : 4550.2 secs av.it.: 15.8
thresh= 0.747E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 4603.5 secs av.it.: 7.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-05
iter # 2 total cpu time : 4641.8 secs av.it.: 13.9
thresh= 0.126E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.423E-06
iter # 3 total cpu time : 4678.2 secs av.it.: 13.4
thresh= 0.650E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.467E-09
iter # 4 total cpu time : 4716.8 secs av.it.: 14.4
thresh= 0.216E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-10
iter # 5 total cpu time : 4754.8 secs av.it.: 14.1
thresh= 0.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.274E-12
iter # 6 total cpu time : 4792.1 secs av.it.: 13.9
thresh= 0.524E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-14
iter # 7 total cpu time : 4831.0 secs av.it.: 14.3
thresh= 0.490E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-16
iter # 8 total cpu time : 4870.2 secs av.it.: 14.6
thresh= 0.801E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.442E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 4911.5 secs av.it.: 7.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.420E-05
iter # 2 total cpu time : 4952.0 secs av.it.: 15.0
thresh= 0.205E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.273E-04
iter # 3 total cpu time : 4986.8 secs av.it.: 12.7
thresh= 0.523E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-06
iter # 4 total cpu time : 5025.4 secs av.it.: 14.2
thresh= 0.422E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-07
iter # 5 total cpu time : 5062.9 secs av.it.: 13.8
thresh= 0.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.741E-09
iter # 6 total cpu time : 5102.0 secs av.it.: 14.6
thresh= 0.272E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.457E-10
iter # 7 total cpu time : 5139.5 secs av.it.: 13.8
thresh= 0.676E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-13
iter # 8 total cpu time : 5179.9 secs av.it.: 15.2
thresh= 0.179E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-10
iter # 9 total cpu time : 5204.7 secs av.it.: 7.8
thresh= 0.386E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-06
iter # 10 total cpu time : 5223.4 secs av.it.: 5.0
thresh= 0.411E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.358E-03
iter # 11 total cpu time : 5239.7 secs av.it.: 4.1
thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E+01
iter # 12 total cpu time : 5263.1 secs av.it.: 7.3
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E+03
iter # 13 total cpu time : 5292.5 secs av.it.: 10.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.562E+05
iter # 14 total cpu time : 5332.4 secs av.it.: 14.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.823E+08
iter # 15 total cpu time : 5381.8 secs av.it.: 18.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E+11
* kpoint 2 ibnd 81 solve_linter: root not converged 0.770E+01*
iter # 16 total cpu time : 5441.2 secs av.it.: 23.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E+13
* kpoint 2 ibnd 81 solve_linter: root not converged 0.136E+02
kpoint 3 ibnd 81 solve_linter: root not converged 0.202E+05*
iter # 17 total cpu time : 5509.8 secs av.it.: 27.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.394E+16
* kpoint 2 ibnd 81 solve_linter: root not converged 0.124E+04
kpoint 3 ibnd 81 solve_linter: root not converged 0.261E+02
*
iter # 18 total cpu time : 5581.5 secs av.it.: 29.3
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E+17
* kpoint 2 ibnd 81 solve_linter: root not converged 0.278E+06
kpoint 3 ibnd 81 solve_linter: root not converged 0.252E+08
* iter # 19 total cpu time : 5661.7 secs av.it.: 33.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E+21
kpoint 2 ibnd 81 solve_linter: root not converged 0.438E+07
kpoint 3 ibnd 81 solve_linter: root not converged 0.637E+07
iter # 20 total cpu time : 5755.8 secs av.it.: 39.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E+25
kpoint 2 ibnd 81 solve_linter: root not converged 0.263E+08
kpoint 3 ibnd 81 solve_linter: root not converged 0.677E+08
iter # 21 total cpu time : 5860.8 secs av.it.: 44.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.754E+28
kpoint 2 ibnd 81 solve_linter: root not converged 0.107E+09
kpoint 3 ibnd 81 solve_linter: root not converged 0.101E+08
iter # 22 total cpu time : 5976.2 secs av.it.: 49.8
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.421E+32
kpoint 2 ibnd 81 solve_linter: root not converged 0.149E+11
kpoint 3 ibnd 81 solve_linter: root not converged 0.841E+09
iter # 23 total cpu time : 6097.2 secs av.it.: 52.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E+33
kpoint 2 ibnd 81 solve_linter: root not converged 0.340E+12
kpoint 3 ibnd 81 solve_linter: root not converged 0.347E+13
iter # 24 total cpu time : 6227.2 secs av.it.: 56.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.198E+37
kpoint 2 ibnd 81 solve_linter: root not converged 0.108E+14
kpoint 3 ibnd 81 solve_linter: root not converged 0.438E+12
kpoint 6 ibnd 81 solve_linter: root not converged 0.162E+00
iter # 25 total cpu time : 6370.0 secs av.it.: 62.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E+41
kpoint 2 ibnd 81 solve_linter: root not converged 0.262E+15
kpoint 3 ibnd 81 solve_linter: root not converged 0.134E+16
kpoint 6 ibnd 81 solve_linter: root not converged 0.118E+02
iter # 26 total cpu time : 6527.1 secs av.it.: 68.9
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E+45
kpoint 2 ibnd 81 solve_linter: root not converged 0.153E+17
kpoint 3 ibnd 81 solve_linter: root not converged 0.385E+17
kpoint 6 ibnd 81 solve_linter: root not converged 0.343E+04
iter # 27 total cpu time : 6696.6 secs av.it.: 75.3
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.914E+48
kpoint 2 ibnd 81 solve_linter: root not converged 0.219E+18
kpoint 3 ibnd 81 solve_linter: root not converged 0.125E+19
kpoint 6 ibnd 81 solve_linter: root not converged 0.330E+04
iter # 28 total cpu time : 6873.7 secs av.it.: 77.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.498E+49
kpoint 2 ibnd 81 solve_linter: root not converged 0.222E+19
kpoint 3 ibnd 81 solve_linter: root not converged 0.222E+21
kpoint 6 ibnd 81 solve_linter: root not converged 0.280E+06
iter # 29 total cpu time : 7061.2 secs av.it.: 83.3
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.470E+53
kpoint 2 ibnd 81 solve_linter: root not converged 0.423E+22
kpoint 3 ibnd 81 solve_linter: root not converged 0.662E+21
kpoint 6 ibnd 81 solve_linter: root not converged 0.558E+07
iter # 30 total cpu time : 7262.9 secs av.it.: 89.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E+57
kpoint 2 ibnd 81 solve_linter: root not converged 0.228E+25
kpoint 3 ibnd 81 solve_linter: root not converged 0.222E+24
kpoint 6 ibnd 81 solve_linter: root not converged 0.170E+10
iter # 31 total cpu time : 7478.8 secs av.it.: 96.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.264E+61
kpoint 2 ibnd 81 solve_linter: root not converged 0.865E+26
kpoint 3 ibnd 81 solve_linter: root not converged 0.993E+25
kpoint 6 ibnd 81 solve_linter: root not converged 0.108E+11
iter # 32 total cpu time : 7708.9 secs av.it.: 102.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E+65
kpoint 2 ibnd 81 solve_linter: root not converged 0.195E+27
kpoint 3 ibnd 81 solve_linter: root not converged 0.438E+32
kpoint 6 ibnd 81 solve_linter: root not converged 0.339E+12
iter # 33 total cpu time : 7945.0 secs av.it.: 105.3
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E+65
kpoint 2 ibnd 81 solve_linter: root not converged 0.553E+28
kpoint 3 ibnd 81 solve_linter: root not converged 0.708E+28
kpoint 6 ibnd 81 solve_linter: root not converged 0.795E-02
iter # 34 total cpu time : 8194.2 secs av.it.: 111.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.827E+69
kpoint 2 ibnd 81 solve_linter: root not converged 0.374E-01
kpoint 3 ibnd 81 solve_linter: root not converged 0.897E+29
kpoint 6 ibnd 81 solve_linter: root not converged 0.126E-01
iter # 35 total cpu time : 8456.8 secs av.it.: 117.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.736E+73
kpoint 2 ibnd 81 solve_linter: root not converged 0.386E+01
kpoint 3 ibnd 81 solve_linter: root not converged 0.999E-01
kpoint 6 ibnd 81 solve_linter: root not converged 0.753E-01
kpoint 7 ibnd 81 solve_linter: root not converged 0.636E-02
kpoint 8 ibnd 81 solve_linter: root not converged 0.101E-01
iter # 36 total cpu time : 8734.0 secs av.it.: 124.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.537E+77
kpoint 2 ibnd 81 solve_linter: root not converged 0.124E-01
kpoint 3 ibnd 81 solve_linter: root not converged 0.794E+00
kpoint 6 ibnd 81 solve_linter: root not converged 0.514E-02
kpoint 7 ibnd 81 solve_linter: root not converged 0.284E-02
kpoint 8 ibnd 81 solve_linter: root not converged 0.950E-02
iter # 37 total cpu time : 9024.7 secs av.it.: 130.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.387E+81
kpoint 1 ibnd 81 solve_linter: root not converged 0.207E-01
kpoint 2 ibnd 81 solve_linter: root not converged 0.704E-01
kpoint 3 ibnd 81 solve_linter: root not converged 0.691E+01
kpoint 6 ibnd 81 solve_linter: root not converged 0.335E-01
kpoint 7 ibnd 81 solve_linter: root not converged 0.107E-01
kpoint 8 ibnd 81 solve_linter: root not converged 0.150E-01
iter # 38 total cpu time : 9320.5 secs av.it.: 133.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E+82
kpoint 1 ibnd 81 solve_linter: root not converged 0.139E+01
kpoint 2 ibnd 81 solve_linter: root not converged 0.179E+01
kpoint 3 ibnd 81 solve_linter: root not converged 0.103E-01
kpoint 4 ibnd 81 solve_linter: root not converged 0.183E-01
kpoint 6 ibnd 81 solve_linter: root not converged 0.565E-01
kpoint 7 ibnd 81 solve_linter: root not converged 0.106E+00
kpoint 8 ibnd 81 solve_linter: root not converged 0.653E-02
iter # 39 total cpu time : 9627.0 secs av.it.: 137.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E+86
kpoint 1 ibnd 81 solve_linter: root not converged 0.108E+03
kpoint 2 ibnd 81 solve_linter: root not converged 0.186E+03
kpoint 3 ibnd 81 solve_linter: root not converged 0.388E+00
kpoint 4 ibnd 81 solve_linter: root not converged 0.206E-01
kpoint 5 ibnd 81 solve_linter: root not converged 0.568E-01
kpoint 6 ibnd 81 solve_linter: root not converged 0.967E-01
kpoint 7 ibnd 81 solve_linter: root not converged 0.367E-01
kpoint 8 ibnd 81 solve_linter: root not converged 0.690E-01
iter # 40 total cpu time : 9945.0 secs av.it.: 143.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.167E+90
kpoint 1 ibnd 81 solve_linter: root not converged 0.199E-01
kpoint 2 ibnd 81 solve_linter: root not converged 0.578E-02
kpoint 3 ibnd 81 solve_linter: root not converged 0.142E-01
kpoint 4 ibnd 81 solve_linter: root not converged 0.169E+01
kpoint 5 ibnd 81 solve_linter: root not converged 0.142E+00
kpoint 6 ibnd 81 solve_linter: root not converged 0.111E-01
kpoint 7 ibnd 81 solve_linter: root not converged 0.262E-01
kpoint 8 ibnd 81 solve_linter: root not converged 0.244E-01
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