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ASR: large changes in phonon freq

From: "Narayani Choudhury" <n.choudhury@gl.ciw.edu>
To: <forum@abinit.org>
Subject: ASR: large changes in phonon freq
Date: Wed, 26 Nov 2003 15:15:59 -0500 (EST)
Importance: Normal

Hi,

I undertook a linear response calc. of a supercell of a perovskite
structured (natom =15) material using ABINITv403.

The calculations use OPIUM generated pseudopotentials: pspcod =6; pspxc=2

I undertook the long wavelength (q=0) rf calc using 2x2x2 k-pt sampling
gs: iscf=3; ixc =2; tolvrs=1.0d-18, kptopt =1
ddk: iscf=-3; ixc=2, tolwfr=1.0d-22; kptopt=2
dde: iscf=3; ixc=2, tolwfr=1.0d-22; kptopt=2
rf: iscf=3, ixc=2, tolwfr=1.0d-18, kptopt=2

Apart from the ground state, the ddk, dde and rf runs had slow convergence
taking over 400 iterations to converge. The calculations indicated
several extremely imaginery frequencies (very unrealistic). The acoustic
modes were around 40 cm-1 without asr. I then used anaddb to apply the
acoustic sum rule corrections. It changes the phonon frequencies just too
much!!!!! can anyone help with what's what's happening? The DDB fille is
attached. will improving the k-pts resolve this? Can anyone please help?

---------Without ASR-----------------------------------
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon frequencies in cm-1 :
- -8.925950E+02 -8.803686E+02 -8.624900E+02 -8.623681E+02 -8.502092E+02
- -8.500009E+02 -3.921015E+02 -3.599324E+02 -3.592160E+02 -3.450913E+02
- -3.450562E+02 -2.173701E+02 -8.577906E+01 -7.415853E+01 -3.685474E+01
- -1.748808E+01 4.772370E+01 4.891923E+01 5.004336E+01 6.054230E+01
- 7.237343E+01 8.072857E+01 8.918042E+01 1.594245E+02 1.614011E+02
- 1.907771E+02 2.976582E+02 3.213305E+02 3.269889E+02 3.336683E+02
- 3.463997E+02 4.049787E+02 4.313231E+02 4.333804E+02 4.437074E+02
- 4.442417E+02 4.924697E+02 5.068029E+02 5.630334E+02 5.829430E+02
- 6.683368E+02 6.779584E+02 7.474859E+02 7.988553E+02 9.000651E+02
----------------------------------------------------------
With ASR=1

Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000

- -5.309592E+01 -4.783520E+01 -1.301241E+01 -4.600724E+00 3.532228E+00
- 7.516049E+00 4.008609E+01 4.399912E+01 4.816752E+01 4.879614E+01
- 4.911919E+01 5.185888E+01 8.078734E+01 8.613976E+01 9.895404E+01
- 1.038717E+02 1.104214E+02 1.169732E+02 1.843031E+02 1.918587E+02
- 2.152156E+02 2.283016E+02 2.335607E+02 2.443217E+02 2.660295E+02
- 2.686096E+02 2.703571E+02 3.241715E+02 3.278696E+02 3.293884E+02
- 3.386663E+02 3.469674E+02 3.581923E+02 3.618335E+02 3.985098E+02
- 4.075191E+02 5.214752E+02 5.257240E+02 5.850107E+02 5.863317E+02
- 5.879149E+02 6.434827E+02 6.447492E+02 7.966794E+02 8.243213E+02
-----------------------------------------------------------
ASR=2
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000

Phonon frequencies in cm-1 :
- -5.309592E+01 -4.783520E+01 -1.301241E+01 -4.600724E+00 3.532228E+00
- 7.516049E+00 4.008609E+01 4.399912E+01 4.816752E+01 4.879614E+01
- 4.911919E+01 5.185888E+01 8.078734E+01 8.613976E+01 9.895404E+01
- 1.038717E+02 1.104214E+02 1.169732E+02 1.843031E+02 1.918587E+02
- 2.152156E+02 2.283016E+02 2.335607E+02 2.443217E+02 2.660295E+02
- 2.686096E+02 2.703571E+02 3.241715E+02 3.278696E+02 3.293884E+02
- 3.386663E+02 3.469674E+02 3.581923E+02 3.618335E+02 3.985098E+02
- 4.075191E+02 5.214752E+02 5.257240E+02 5.850107E+02 5.863317E+02
- 5.879149E+02 6.434827E+02 6.447492E+02 7.966794E+02 8.243213E+02

Narayani Choudhury
Geophysical laboratory,
Carnegie Institution of Washington,
5251, Broad Branch Road, N.W.,
Washington D.C. 20015
Phone: +1-202-478-8945
email: n.choudhury@gl.ciw.edu

**** DERIVATIVE DATABASE ****
+DDB, Version number 10929

Note : temporary (transfer) database

natom 15
nkpt 4
nsppol 1
nsym 12
ntype 4
occopt 1
nband 64
acell 0.74521388363392D+01 0.74521388363392D+01 0.74521388363392D+01
amu 0.20720000000000D+03 0.24305000000000D+02 0.92906380000000D+02
0.15999400000000D+02
dilatmx 0.10000000000000D+01
ecut 0.50000000000000D+02
ecutsm 0.00000000000000D+00
intxc 0
iscf 3
ixc 2
kpt 0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
-0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
kptnrm 0.10000000000000D+01
ngfft 72 72 90
nspden 1
nspinor 1
occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.00000000000000D+00
0.00000000000000D+00
rprim -0.10000000000000D+01 0.10000000000000D+01 0.00000000000000D+00
0.10000000000000D+01 0.00000000000000D+00 -0.10000000000000D+01
-0.10000000000000D+01 -0.10000000000000D+01 -0.10000000000000D+01
sciss 0.00000000000000D+00
spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
symafm 1 1 1 1 1 1 1 1 1 1 1 1
symrel 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1
-1 0 0 1 1 0 0 0 1
1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 -1
1 1 0 0 -1 0 0 0 1
-1 -1 0 0 1 0 0 0 -1
tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 -0.22204460492503D-15
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 -0.22204460492503D-15
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 -0.22204460492503D-15
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 -0.22204460492503D-15
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 -0.22204460492503D-15
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 -0.22204460492503D-15
tolwfr 0.10000000000000D+01
tphysel 0.00000000000000D+00
tsmear 0.40000000000000D-01
type 1 1 1 2 3 3 4 4 4 4 4 4
4 4 4
wtk 0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
0.25000000000000D+00
xred 0.00000000000000D+00 0.00000000000000D+00 -0.11102230246252D-15
0.33333333333333D+00 0.66666666666667D+00 0.33222722608500D+00
0.66666666666667D+00 0.33333333333333D+00 0.66777277391500D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.33333333333333D+00 0.66666666666667D+00 0.81574424496700D+00
0.66666666666667D+00 0.33333333333333D+00 0.18425575503300D+00
0.16735164061400D+00 0.83264835938600D+00 0.66832233830200D+00
0.16735164061400D+00 0.33470328122800D+00 0.66832233830200D+00
0.66529671877200D+00 0.83264835938600D+00 0.66832233830200D+00
0.33470328122800D+00 0.16735164061400D+00 0.33167766169800D+00
0.83264835938600D+00 0.16735164061400D+00 0.33167766169800D+00
0.83264835938600D+00 0.66529671877200D+00 0.33167766169800D+00
0.50000000000000D+00 0.00000000000000D+00 -0.11102230246252D-15
0.00000000000000D+00 0.50000000000000D+00 -0.11102230246252D-15
0.50000000000000D+00 0.50000000000000D+00 -0.11102230246252D-15
znucl 0.82000000000000D+02 0.12000000000000D+02 0.41000000000000D+02
0.80000000000000D+01
zion 0.14000000000000D+02 0.20000000000000D+01 0.13000000000000D+02
0.60000000000000D+01

Description of the potentials (KB energies)
vrsio8 (for pseudopotentials)= 10929
dimekb = 3 lmnmax= 3 paw= 0
Atom type= 1 pspso= 1 nekb= 2
iln lpsang iproj ekb(:)
1 0 1 -1.5884836E+00 0.0000000E+00
2 2 1 0.0000000E+00 -6.0852472E+00
Atom type= 2 pspso= 1 nekb= 2
iln lpsang iproj ekb(:)
1 1 1 -3.2468933E+00 0.0000000E+00
2 2 1 0.0000000E+00 -2.0916651E+00
Atom type= 3 pspso= 1 nekb= 2
iln lpsang iproj ekb(:)
1 1 1 -4.7984873E+00 0.0000000E+00
2 2 1 0.0000000E+00 -4.0650286E+00
Atom type= 4 pspso= 1 nekb= 1
iln lpsang iproj ekb(:)
1 1 1 -7.3314887E+00

**** Database of total energy derivatives ****
Number of data blocks= 1

2rd derivatives (non-stat.) - # elements : 2304
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
1 1 1 1 0.46657899523780D+01 0.00000000000000D+00
1 1 2 1 -0.23328949761926D+01 0.00000000000000D+00
1 1 3 1 -0.17296802146920D-12 0.00000000000000D+00
1 1 1 2 -0.78863136048614D+00 0.37615142995421D-14
1 1 2 2 0.39439628501829D+00 -0.71111696750999D-15
1 1 3 2 0.20014568852356D-13 0.84198755828052D-15
1 1 1 3 -0.78857869088775D+00 0.32280702388397D-15
1 1 2 3 0.39418240586851D+00 0.11553794484763D-14
1 1 3 3 0.13974278140189D-05 0.57659407217862D-15
1 1 1 4 0.68266389989135D+00 -0.41242569577077D-30
1 1 2 4 -0.34133204379219D+00 -0.12177238411684D-30
1 1 3 4 0.16427102605172D-14 -0.65623218504246D-31
1 1 1 5 -0.35286167865939D+01 0.44415854387610D-14
1 1 2 5 0.17641056233305D+01 -0.45274829858115D-14
1 1 3 5 0.18629304215222D-13 0.40851058581035D-15
1 1 1 6 -0.35286554787674D+01 0.12303513458864D-13
1 1 2 6 0.17645498554387D+01 -0.21391301396875D-14
1 1 3 6 0.10459363555453D-03 -0.65061559220088D-15
1 1 1 7 0.66834012686758D+00 -0.64417764516136D-15
1 1 2 7 -0.74242781148854D+00 -0.79032287610747D-15
1 1 3 7 0.17547577693577D-01 -0.19270396498741D-15
1 1 1 8 -0.13498115196611D+00 0.81804886579330D-15
1 1 2 8 0.67468160280736D-01 0.82122107005809D-15
1 1 3 8 0.31140219879415D-03 0.10952812484409D-15
1 1 1 9 0.66439735222246D+00 0.46614106332327D-15
1 1 2 9 0.78228552208902D-01 -0.86759184147354D-15
1 1 3 9 -0.34380649216374D-01 -0.10322149160165D-14
1 1 1 10 0.66419133761061D+00 -0.18020501252267D-14
1 1 2 10 0.78236473878352D-01 0.22191996725788D-16
1 1 3 10 -0.34331860746562D-01 -0.60693593004534D-15
1 1 1 11 0.66439735222229D+00 -0.67637840660680D-15
1 1 2 11 -0.74262590443275D+00 -0.45307245217585D-16
1 1 3 11 0.34380649218534D-01 0.87621926437529D-15
1 1 1 12 -0.13498115196716D+00 -0.22455051548996D-14
1 1 2 12 0.67512991685362D-01 -0.62943537705868D-15
1 1 3 12 -0.31140219875918D-03 0.12260482672559D-15
1 1 1 13 0.16725005595301D+01 0.62142122028355D-31
1 1 2 13 -0.78843172989201D+00 0.21367425816445D-30
1 1 3 13 0.40735018126799D-14 -0.40941512202942D-30
1 1 1 14 0.21688211623147D+00 -0.38696058269582D-31
1 1 2 14 -0.90819064086730D+00 -0.55641527385435D-31
1 1 3 14 0.11878060055071D+00 0.19439531501660D-31
1 1 1 15 0.21688211623132D+00 0.96196851869529D-31
1 1 2 15 0.69130852463552D+00 -0.10600437439719D-31
1 1 3 15 -0.11878060055071D+00 -0.21776856443179D-31
1 1 1 17 -0.60740834312931D+02 0.00000000000000D+00
1 1 2 17 0.00000000000000D+00 0.00000000000000D+00
1 1 3 17 -0.30701599763622D-01 0.00000000000000D+00
2 1 1 1 -0.23328949761926D+01 0.00000000000000D+00
2 1 2 1 0.46657899523743D+01 0.00000000000000D+00
2 1 3 1 0.26869715328619D-12 0.00000000000000D+00
2 1 1 2 0.39742501348507D+00 -0.71111696750999D-15
2 1 2 2 -0.78863136048619D+00 0.51377738796443D-15
2 1 3 2 -0.34345400461656D-13 0.89201799360096D-15
2 1 1 3 0.39742501348507D+00 0.11553794484763D-14
2 1 2 3 -0.78863136048616D+00 0.44255644366728D-15
2 1 3 3 -0.30067030770163D-13 0.45355003076637D-15
2 1 1 4 -0.34133194994569D+00 -0.12177238411684D-30
2 1 2 4 0.68266389989134D+00 -0.88692140614146D-31
2 1 3 4 -0.27939332474147D-14 0.83936739638713D-31
2 1 1 5 0.17695465931901D+01 -0.45274829858115D-14
2 1 2 5 -0.35286167865939D+01 0.28819764344549D-15
2 1 3 5 0.86449523661173D-14 0.62115062368006D-15
2 1 1 6 0.17695465931901D+01 -0.21391301396875D-14
2 1 2 6 -0.35286167865938D+01 -0.64454753901433D-15
2 1 3 6 0.19682126125865D-13 -0.29319612457608D-15
2 1 1 7 -0.74194041179813D+00 -0.79032287610747D-15
2 1 2 7 0.66439735222258D+00 0.25173518154934D-14
2 1 3 7 -0.17547577693577D-01 -0.35386999371691D-15
2 1 1 8 0.67490575983054D-01 0.82122107005809D-15
2 1 2 8 0.66834012686750D+00 -0.63712898440924D-15
2 1 3 8 0.17547577693477D-01 0.17076008947189D-15
2 1 1 9 0.73600284930553D-01 -0.86759184147354D-15
2 1 2 9 -0.15163074419659D+00 0.17272686080482D-14
2 1 3 9 -0.19048438590861D-13 -0.27676139496806D-15
2 1 1 10 0.73600284930532D-01 0.22191996725788D-16
2 1 2 10 -0.15163074419651D+00 0.17073721974931D-14
2 1 3 10 -0.13111277133332D-13 0.24913965342966D-15
2 1 1 11 -0.74194041179804D+00 -0.45307245217585D-16
2 1 2 11 0.66439735222247D+00 -0.19137285141200D-14
2 1 3 11 -0.17547577693620D-01 -0.71823994122552D-15
2 1 1 12 0.67490575983005D-01 -0.62943537705868D-15
2 1 2 12 0.66834012686750D+00 0.15836223582583D-14
2 1 3 12 0.17547577693534D-01 -0.32728813451349D-15
2 1 1 13 -0.83625027976544D+00 0.21367425816445D-30
2 1 2 13 0.12757861543666D+00 -0.13097690302300D-30
2 1 3 13 -0.11509715931468D+00 0.51903541641719D-31
2 1 1 14 -0.88406882963790D+00 -0.55641527385435D-31
2 1 2 14 0.16725005595300D+01 -0.16208592779703D-31
2 1 3 14 0.48481568752393D-14 -0.37799265025474D-31
2 1 1 15 0.66718671340644D+00 -0.10600437439719D-31
2 1 2 15 0.97123205256192D-01 -0.28941242048688D-31
2 1 3 15 0.11878060055071D+00 0.48386578562864D-31
2 1 1 17 0.41476551438219D+00 0.00000000000000D+00
2 1 2 17 -0.60740834312931D+02 0.00000000000000D+00
2 1 3 17 0.30530827765717D-01 0.00000000000000D+00
3 1 1 1 -0.14271513963849D-12 0.00000000000000D+00
3 1 2 1 0.26870177921546D-12 0.00000000000000D+00
3 1 3 1 0.55456712202067D+01 0.00000000000000D+00
3 1 1 2 0.18177339531951D-01 0.84198755828052D-15
3 1 2 2 -0.10443922737059D-13 0.89201799360096D-15
3 1 3 2 -0.24623229853968D+01 -0.11250265144587D-13
3 1 1 3 0.56227971974266D-13 0.57659407217862D-15
3 1 2 3 -0.27089490494077D-13 0.45355003076637D-15
3 1 3 3 -0.24627374113565D+01 0.54407191327267D-14
3 1 1 4 0.48467521995676D-15 -0.65623218504246D-31
3 1 2 4 0.10856662530112D-13 0.83936739638713D-31
3 1 3 4 -0.55468735760792D+01 0.35566097038504D-30
3 1 1 5 0.16261265451927D-01 0.40851058581035D-15
3 1 2 5 -0.20424957090712D-12 0.62115062368006D-15
3 1 3 5 0.55859226605785D+01 -0.51317055291945D-14
3 1 1 6 0.54237101287835D-14 -0.65061559220088D-15
3 1 2 6 0.24415947841464D-13 -0.29319612457608D-15
3 1 3 6 0.55856719037013D+01 -0.37158908637061D-14
3 1 1 7 -0.97252250219125D+00 -0.19270396498741D-15
3 1 2 7 0.93361750029548D+00 -0.35386999371691D-15
3 1 3 7 0.21686739932127D+00 -0.46434984238503D-14
3 1 1 8 0.17459092862655D-13 0.10952812484409D-15
3 1 2 8 -0.93361750029528D+00 0.17076008947189D-15
3 1 3 8 0.27194354691139D+00 -0.55503542938291D-14
3 1 1 9 0.93361750029545D+00 -0.10322149160165D-14
3 1 2 9 0.10389523193862D-13 -0.27676139496806D-15
3 1 3 9 0.27194354691241D+00 0.20806274856217D-15
3 1 1 10 0.93418689134624D+00 -0.60693593004534D-15
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ASR: large changes in phonon freq, Narayani Choudhury, 11/26/2003