[Pw_forum] error on phonon calculation (root not converged)
Liping YU
lyu7 at ncsu.edu
Wed Apr 12 16:38:04 CEST 2006
Liping YU wrote:
>Nicola Marzari wrote:
>
>
>
>>>>Next, if you use the same identical input files, but you put
>>>>Pb instead of Sr, do you get identical dielectric constants
>>>>
>>>>
>>>>
>>>>
>>>>from 1x1x1 and 2x2x1 ?
>>>
>>>
>>>
>>>
>>>>
>>>>
>>>>
>>>>
>>>No, for PbTiO3, it's tetragonal structure, not cubic one as SrTiO3.
>>>
>>>
>>>
>>>
>>I know - I just wanted to make the point that if there were something
>>odd with the pseudopotential (although I do not know what - a ghost
>>state ? Even that is unlikey to appear in only one of the two
>>calculations) you could use the exact SrTiO3 input files, but just put
>>Pb instead of Sr.
>>
>>
>>
>>
I replaced Sr (and its PP file name) by Pb in the inputfile of SrTiO3 and
leave all other parameters unchanged. The odd problems (unconvergence and
large dielectric constant in plane) disappeared.
>>>Note for no reason I used 4x4x4 k-point grid for both unit cell and
>>>super cells.
>>>
>>>1x1x1 unit cell,
>>> ( 7.981121520 0.000000000 0.000000000 )
>>> ( 0.000000000 7.981121520 0.000000000 )
>>> ( 0.000000000 0.000000000 7.542263658 )
>>>
>>>2x2x1 supercell,
>>> ( 7.775208874 0.000000000 0.000000000 )
>>> ( 0.000000000 7.775208874 0.000000000 )
>>> ( 0.000000000 0.000000000 7.491522972 )
>>>
>>>Maybe I should also try same k-point (4x4x4) sampling for SrTiO3 in two
>>>different cells, although they are not equivalent, and see what will happen.
>>>
>>>
>>>
>>>
>>>
>>OK, this could show you if there were some odd problem with the
>>calculation with the larger number of kpoints. Also, make sure
>>oyu have no leftovers from previous calculations, i.e. your directories
>>are clean.
>>
>>
>>
>>
>>
>Here is the result for this case. The odd problem still exists. Thank
>you very much!
>
I should have made odd problem more clear here. The dielectric constant
in plane reduced from 222.1 (using 4x4x8 k-point grid) to 6.380
(4x4x4 k-point grid). The unconvergence problem came up in the
phonon calculation of Representation # 24 (mode # 34). Pls see below.
It seems that different k-point samplings can affect the results a lot.
And so something of SrTiO3 is very sensitive to k-point sampling, though
I don't what it is. Thank you very much for your help.
liping
Output file ( 4x4x4 k-point grid
================================================================
Program PHONON v.3.0 starts ...
Today is 11Apr2006 at 1: 0:10
Parallel version (MPI)
Number of processors in use: 32
K-points division: npool = 2
R & G space division: proc/pool = 16
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 = 3 ncplane = 6400
Planes per process (smooth): nr3s= 28 npps= 2 ncplanes= 3136
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 3 283 7211 2 126 2130 37 349
2 3 283 7211 2 127 2137 37 349
3 3 283 7211 2 127 2135 37 349
4 3 285 7211 2 127 2135 37 349
5 3 285 7211 2 127 2133 37 349
6 3 285 7211 2 127 2135 37 349
7 3 285 7211 2 127 2133 37 349
8 3 284 7210 2 127 2131 37 349
9 2 284 7210 2 127 2131 37 349
10 2 284 7210 2 127 2127 38 350
11 2 284 7210 2 126 2122 39 349
12 2 284 7210 2 126 2126 39 349
13 2 284 7210 1 126 2132 38 348
14 2 284 7210 1 126 2134 38 348
15 2 284 7210 1 126 2132 38 348
16 2 284 7210 1 126 2132 38 348
0 40 4545 115367 28 2025 34105 601 5581
nbndx = 80 nbnd = 80 natomwfc = 108 npwx = 276
nelec = 160.00 nkb = 240 ngl = 944
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)
[.....]
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-14
beta = 0.1000
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 )
[.........]
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 ( 7211 G-vectors) FFT grid: ( 80, 80, 40)
G cutoff = 643.7880 ( 2130 G-vectors) smooth grid: ( 56, 56, 28)
number of k points= 18
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0625000
k( 3) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000
k( 5) = ( 0.0000000 0.2500000 0.5000000), wk = 0.2500000
k( 6) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.1250000
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 8) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.1250000
k( 9) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0625000
k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000
k( 11) = ( 0.2500000 0.2500000 0.5000000), wk = 0.2500000
k( 12) = ( 0.2500000 0.2500000 -1.0000000), wk = 0.1250000
k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1250000
k( 14) = ( 0.2500000 -0.5000000 0.5000000), wk = 0.2500000
k( 15) = ( 0.2500000 -0.5000000 -1.0000000), wk = 0.1250000
k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500
k( 17) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0625000
k( 18) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0312500
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000
k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.2500000
k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.1250000
k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000
k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1250000
k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.2500000
k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1250000
k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500
k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0625000
k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
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 )
( -0.50000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.50000 0.00000 )
PHONON : 1m50.15s CPU time
Alpha used in Ewald sum = 2.3000
Electric Fields Calculation
iter # 1 total cpu time : 295.2 secs av.it.: 7.2
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.430E-08
iter # 2 total cpu time : 367.1 secs av.it.: 13.0
thresh= 0.656E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.309E-08
iter # 3 total cpu time : 448.7 secs av.it.: 14.9
thresh= 0.556E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.169E-09
iter # 4 total cpu time : 528.0 secs av.it.: 14.5
thresh= 0.130E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.174E-10
iter # 5 total cpu time : 609.2 secs av.it.: 14.9
thresh= 0.417E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.235E-11
iter # 6 total cpu time : 692.4 secs av.it.: 15.3
thresh= 0.153E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.155E-12
iter # 7 total cpu time : 766.8 secs av.it.: 13.9
thresh= 0.394E-07 alpha_mix = 0.100 |ddv_scf|^2 = 0.945E-13
iter # 8 total cpu time : 847.0 secs av.it.: 15.1
thresh= 0.307E-07 alpha_mix = 0.100 |ddv_scf|^2 = 0.660E-14
End of electric fields calculation
Dielectric constant in cartesian axis
( 6.380587095 0.000000000 0.000000000 )
( 0.000000000 6.380587095 0.000000000 )
( 0.000000000 0.000000000 6.611263268 )
Effective charges E-U in cartesian axis
atom 1
( 2.56446 0.00000 0.00000 )
( 0.00000 2.56446 0.00000 )
( 0.00000 0.00000 2.55308 )
atom 2
( 2.56529 0.00000 0.00000 )
( 0.00000 2.56442 0.00000 )
( 0.00000 0.00000 2.55308 )
atom 3
( 2.56442 0.00000 0.00000 )
( 0.00000 2.56529 0.00000 )
( 0.00000 0.00000 2.55308 )
atom 4
( 2.56532 0.00000 0.00000 )
( 0.00000 2.56532 0.00000 )
( 0.00000 0.00000 2.55308 )
atom 5
( -2.13094 -0.00001 0.00000 )
( -0.00001 -2.13094 0.00000 )
( 0.00000 0.00000 -6.05328 )
atom 6
( -2.13094 0.00001 0.00000 )
( 0.00001 -2.13094 0.00000 )
( 0.00000 0.00000 -6.05328 )
atom 7
( -2.13094 0.00001 0.00000 )
( 0.00001 -2.13094 0.00000 )
( 0.00000 0.00000 -6.05328 )
atom 8
( -2.13094 -0.00001 0.00000 )
( -0.00001 -2.13094 0.00000 )
( 0.00000 0.00000 -6.05328 )
atom 9
( 7.28587 -0.00004 0.00000 )
( -0.00004 7.28587 0.00000 )
( 0.00000 0.00000 7.43190 )
atom 10
( 7.28587 0.00004 0.00000 )
( 0.00004 7.28587 0.00000 )
( 0.00000 0.00000 7.43190 )
atom 11
( 7.28587 0.00004 0.00000 )
( 0.00004 7.28587 0.00000 )
( 0.00000 0.00000 7.43190 )
atom 12
( 7.28587 -0.00004 0.00000 )
( -0.00004 7.28587 0.00000 )
( 0.00000 0.00000 7.43190 )
atom 13
( -5.71166 0.00000 0.00000 )
( 0.00000 -2.04665 0.00000 )
( 0.00000 0.00000 -2.10683 )
atom 14
( -5.71166 0.00000 0.00000 )
( 0.00000 -2.04665 0.00000 )
( 0.00000 0.00000 -2.10683 )
atom 15
( -5.71103 0.00000 0.00000 )
( 0.00000 -2.04665 0.00000 )
( 0.00000 0.00000 -2.10684 )
atom 16
( -5.71103 0.00000 0.00000 )
( 0.00000 -2.04665 0.00000 )
( 0.00000 0.00000 -2.10684 )
atom 17
( -2.04665 0.00000 0.00000 )
( 0.00000 -5.71166 0.00000 )
( 0.00000 0.00000 -2.10683 )
atom 18
( -2.04665 0.00000 0.00000 )
( 0.00000 -5.71166 0.00000 )
( 0.00000 0.00000 -2.10683 )
atom 19
( -2.04665 0.00000 0.00000 )
( 0.00000 -5.71103 0.00000 )
( 0.00000 0.00000 -2.10684 )
atom 20
( -2.04665 0.00000 0.00000 )
( 0.00000 -5.71103 0.00000 )
( 0.00000 0.00000 -2.10684 )
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 1635.4 secs av.it.: 6.5
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.246E-06
iter # 2 total cpu time : 1656.4 secs av.it.: 11.5
thresh= 0.496E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.174E-06
iter # 3 total cpu time : 1681.4 secs av.it.: 14.4
thresh= 0.417E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.133E-08
iter # 4 total cpu time : 1706.2 secs av.it.: 14.1
thresh= 0.365E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.148E-09
iter # 5 total cpu time : 1731.5 secs av.it.: 14.8
thresh= 0.122E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.384E-11
iter # 6 total cpu time : 1758.3 secs av.it.: 15.4
thresh= 0.196E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.226E-12
iter # 7 total cpu time : 1784.6 secs av.it.: 15.5
thresh= 0.475E-07 alpha_mix = 0.100 |ddv_scf|^2 = 0.300E-13
iter # 8 total cpu time : 1810.6 secs av.it.: 15.2
thresh= 0.173E-07 alpha_mix = 0.100 |ddv_scf|^2 = 0.665E-15
End of self-consistent calculation
Convergence has been achieved
* [......] ( Everything is fine here )*
Representation # 24 mode # 34
Self-consistent Calculation
iter # 1 total cpu time : 10453.7 secs av.it.: 8.6
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.248E-04
iter # 2 total cpu time : 10474.7 secs av.it.: 11.4
thresh= 0.498E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.720E-05
iter # 3 total cpu time : 10497.1 secs av.it.: 12.6
thresh= 0.268E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.161E-06
iter # 4 total cpu time : 10522.5 secs av.it.: 14.4
thresh= 0.401E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.197E-07
iter # 5 total cpu time : 10545.1 secs av.it.: 13.0
thresh= 0.140E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.982E-08
iter # 6 total cpu time : 10569.9 secs av.it.: 14.4
thresh= 0.991E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.625E-10
iter # 7 total cpu time : 10594.1 secs av.it.: 14.0
thresh= 0.791E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.239E-10
iter # 8 total cpu time : 10619.9 secs av.it.: 15.4
thresh= 0.489E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.658E-12
iter # 9 total cpu time : 10645.8 secs av.it.: 15.2
thresh= 0.811E-07 alpha_mix = 0.100 |ddv_scf|^2 = 0.805E-11
iter # 10 total cpu time : 10662.0 secs av.it.: 8.2
thresh= 0.284E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.414E-07
iter # 11 total cpu time : 10672.2 secs av.it.: 3.8
thresh= 0.203E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.414E-07
iter # 12 total cpu time : 10681.4 secs av.it.: 3.6
thresh= 0.203E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.696E-07
iter # 13 total cpu time : 10690.3 secs av.it.: 3.1
thresh= 0.264E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.696E-07
iter # 14 total cpu time : 10697.7 secs av.it.: 2.0
thresh= 0.264E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.696E-07
iter # 15 total cpu time : 10707.0 secs av.it.: 3.0
thresh= 0.264E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.429E-07
iter # 16 total cpu time : 10716.7 secs av.it.: 3.7
thresh= 0.207E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.470E-06
iter # 17 total cpu time : 10722.2 secs av.it.: 1.0
thresh= 0.686E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.470E-06
iter # 18 total cpu time : 10727.9 secs av.it.: 1.0
thresh= 0.686E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.470E-06
iter # 19 total cpu time : 10733.4 secs av.it.: 1.0
thresh= 0.686E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.470E-06
iter # 20 total cpu time : 10739.2 secs av.it.: 1.0
thresh= 0.686E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.470E-06
iter # 21 total cpu time : 10762.8 secs av.it.: 13.9
thresh= 0.686E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.163E+02
iter # 22 total cpu time : 10773.0 secs av.it.: 4.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.556E+01
iter # 23 total cpu time : 10783.3 secs av.it.: 4.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.627E+00
iter # 24 total cpu time : 10790.9 secs av.it.: 2.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.451E-01
iter # 25 total cpu time : 10798.3 secs av.it.: 2.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.451E-01
iter # 26 total cpu time : 10806.6 secs av.it.: 2.8
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.109E+00
iter # 27 total cpu time : 10812.9 secs av.it.: 1.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.121E-01
iter # 28 total cpu time : 10819.0 secs av.it.: 1.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.121E-01
iter # 29 total cpu time : 10828.0 secs av.it.: 3.4
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.229E+00
iter # 30 total cpu time : 10833.8 secs av.it.: 1.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.229E+00
iter # 31 total cpu time : 10841.1 secs av.it.: 2.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.673E-01
iter # 32 total cpu time : 10846.2 secs av.it.: 1.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.673E-01
iter # 33 total cpu time : 10855.3 secs av.it.: 3.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.329E+01
iter # 34 total cpu time : 10867.7 secs av.it.: 5.8
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.949E+02
iter # 35 total cpu time : 10880.9 secs av.it.: 6.2
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.316E+03
iter # 36 total cpu time : 10895.1 secs av.it.: 7.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.846E+03
iter # 37 total cpu time : 10910.3 secs av.it.: 7.9
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.126E+02
iter # 38 total cpu time : 10920.9 secs av.it.: 4.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.277E+00
iter # 39 total cpu time : 10927.5 secs av.it.: 1.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.299E-01
iter # 40 total cpu time : 10934.2 secs av.it.: 1.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.299E-01
iter # 41 total cpu time : 10941.0 secs av.it.: 2.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.299E-01
iter # 42 total cpu time : 10950.1 secs av.it.: 3.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.104E+01
iter # 43 total cpu time : 10958.9 secs av.it.: 3.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.278E+01
iter # 44 total cpu time : 10967.9 secs av.it.: 3.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.971E+01
iter # 45 total cpu time : 10977.0 secs av.it.: 3.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.282E+01
iter # 46 total cpu time : 10986.5 secs av.it.: 3.8
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.106E+00
iter # 47 total cpu time : 10992.4 secs av.it.: 1.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.550E-02
iter # 48 total cpu time : 10999.5 secs av.it.: 2.0
thresh= 0.742E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.550E-02
iter # 49 total cpu time : 11006.6 secs av.it.: 2.1
thresh= 0.742E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.846E-02
iter # 50 total cpu time : 11012.0 secs av.it.: 1.0
thresh= 0.920E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.846E-02
iter # 51 total cpu time : 11020.1 secs av.it.: 2.4
thresh= 0.920E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.846E-02
iter # 52 total cpu time : 11026.2 secs av.it.: 1.0
thresh= 0.920E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.846E-02
iter # 53 total cpu time : 11035.2 secs av.it.: 3.1
thresh= 0.920E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.392E+00
iter # 54 total cpu time : 11047.0 secs av.it.: 5.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.154E+02
iter # 55 total cpu time : 11061.5 secs av.it.: 7.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.157E+03
iter # 56 total cpu time : 11075.8 secs av.it.: 7.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.543E+01
iter # 57 total cpu time : 11087.1 secs av.it.: 4.9
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.848E-02
iter # 58 total cpu time : 11094.0 secs av.it.: 2.0
thresh= 0.921E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.848E-02
iter # 59 total cpu time : 11104.1 secs av.it.: 4.1
thresh= 0.921E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.291E+00
iter # 60 total cpu time : 11110.3 secs av.it.: 1.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.584E-01
iter # 61 total cpu time : 11117.3 secs av.it.: 2.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.524E-02
iter # 62 total cpu time : 11123.8 secs av.it.: 1.7
thresh= 0.724E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.524E-02
iter # 63 total cpu time : 11130.4 secs av.it.: 2.0
thresh= 0.724E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.524E-02
iter # 64 total cpu time : 11135.5 secs av.it.: 1.0
thresh= 0.724E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.524E-02
iter # 65 total cpu time : 11140.7 secs av.it.: 1.0
thresh= 0.724E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.524E-02
iter # 66 total cpu time : 11168.5 secs av.it.: 16.4
thresh= 0.724E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.297E+07
iter # 67 total cpu time : 11196.8 secs av.it.: 16.8
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.380E+08
iter # 68 total cpu time : 11222.5 secs av.it.: 15.3
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.245E+08
iter # 69 total cpu time : 11250.2 secs av.it.: 16.6
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.294E+07
iter # 70 total cpu time : 11276.4 secs av.it.: 15.3
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.117E+05
iter # 71 total cpu time : 11298.4 secs av.it.: 12.4
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.653E+03
iter # 72 total cpu time : 11319.4 secs av.it.: 11.7
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.672E+03
iter # 73 total cpu time : 11342.2 secs av.it.: 13.4
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.193E-01
kpoint 2 ibnd 81 solve_linter: root not converged 0.304E+00
iter # 74 total cpu time : 11362.9 secs av.it.: 11.7
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.899E+02
iter # 75 total cpu time : 11382.1 secs av.it.: 9.8
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.133E+03
iter # 76 total cpu time : 11397.7 secs av.it.: 7.9
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.167E+03
iter # 77 total cpu time : 11417.7 secs av.it.: 11.3
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.383E+01
iter # 78 total cpu time : 11435.0 secs av.it.: 8.8
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.733E-03
iter # 79 total cpu time : 11455.7 secs av.it.: 11.7
thresh= 0.271E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.258E-02
iter # 80 total cpu time : 11477.5 secs av.it.: 12.6
thresh= 0.508E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.135E+00
iter # 81 total cpu time : 11491.4 secs av.it.: 6.7
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.166E-01
iter # 82 total cpu time : 11505.2 secs av.it.: 6.8
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.276E-03
iter # 83 total cpu time : 11521.6 secs av.it.: 8.7
thresh= 0.166E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.197E-02
iter # 84 total cpu time : 11536.2 secs av.it.: 7.2
thresh= 0.444E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.197E-02
iter # 85 total cpu time : 11554.4 secs av.it.: 9.5
thresh= 0.444E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.237E+00
iter # 86 total cpu time : 11568.3 secs av.it.: 6.7
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.191E+00
iter # 87 total cpu time : 11582.5 secs av.it.: 6.9
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.600E-01
iter # 88 total cpu time : 11591.9 secs av.it.: 3.7
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.600E-01
iter # 89 total cpu time : 11604.1 secs av.it.: 5.7
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.933E+00
iter # 90 total cpu time : 11614.2 secs av.it.: 4.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.221E+01
iter # 91 total cpu time : 11623.2 secs av.it.: 3.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.221E+01
iter # 92 total cpu time : 11633.0 secs av.it.: 4.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.609E+00
iter # 93 total cpu time : 11643.1 secs av.it.: 4.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.461E-01
iter # 94 total cpu time : 11649.2 secs av.it.: 1.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.461E-01
iter # 95 total cpu time : 11658.7 secs av.it.: 4.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.143E+00
iter # 96 total cpu time : 11666.1 secs av.it.: 2.2
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.143E+00
iter # 97 total cpu time : 11673.9 secs av.it.: 3.0
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.143E+00
iter # 98 total cpu time : 11680.4 secs av.it.: 1.7
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.143E+00
iter # 99 total cpu time : 11686.7 secs av.it.: 1.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.581E+00
iter # 100 total cpu time : 11693.7 secs av.it.: 2.1
thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.345E+00
End of self-consistent calculation
No convergence has been achieved
PHONON : 3h14m CPU time
INITIALIZATION:
phq_setup : 0.07s CPU
phq_init : 109.25s CPU
phq_init : 109.25s CPU
init_vloc : 0.19s CPU ( 2 calls, 0.095 s avg)
init_us_1 : 1.00s CPU
newd : 0.33s CPU
dvanqq : 34.72s CPU
drho : 72.56s CPU
cmpt_qdipol : 0.08s CPU ( 24 calls, 0.003 s avg)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 736.31s CPU
dielec : 0.18s CPU
zstar_eu : 772.94s CPU
DYNAMICAL MATRIX:
dynmat0 : 2.31s CPU
phqscf : 10077.15s CPU
phqscf : 10077.15s CPU
solve_linter : 9685.63s CPU ( 24 calls, 403.568 s avg)
drhodv : 27.46s CPU ( 23 calls, 1.194 s avg)
add_zstar_ue : 0.98s CPU ( 23 calls, 0.043 s avg)
add_zstar_us : 363.06s CPU ( 23 calls, 15.785 s avg)
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