Dear elk users and developers
I am trying to run task 0 , 120, 121, and 320 for an organic crystal(the unit cell has 64 atoms of ; C, H, N and O). When the LDA cx type is used the TOTAL ENERGY has reliable values under 20 iteration, but above 20 iteration the values of TOTAL ENERGY diverge to unexpected large values. In addition by using GGA xc type the same problems appear but after 6 iteration. Another problem that arise by running task 320 (tddft-bootstrap)is :"differing vectors for k-point...". it should be noted that for small number of k points this problem dissapears.
Can anyone help me understand:
1) Why GGA does not converge?
2) Why task 320 shows the error(differing vectors for k-point)?
3- What is the best suggestion for handling species files in order to removing the error[could not find linearisation energies in s.c. loop]?
Dear elk users and developers
I am trying to run task 0 , 120, 121, and 320 for an organic crystal(the unit cell has 64 atoms of ; C, H, N and O). When the LDA cx type is used the TOTAL ENERGY has reliable values under 20 iteration, but above 20 iteration the values of TOTAL ENERGY diverge to unexpected large values. In addition by using GGA xc type the same problems appear but after 6 iteration. Another problem that arise by running task 320 (tddft-bootstrap)is :"differing vectors for k-point...". it should be noted that for small number of k points this problem dissapears.
Can anyone help me understand:
1) Why GGA does not converge?
2) Why task 320 shows the error(differing vectors for k-point)?
3- What is the best suggestion for handling species files in order to removing the error[could not find linearisation energies in s.c. loop]?
Thanks in advance.
elk.in:
tasks
0
120
121
320
nempty
3
maxscl
20
rgkmax
2.5
lradstp
2
gmaxrf
0.0
fxctype
210
gmaxvr
14
dosmsum
.true.
scissor
0.062
swidth
0.005
xctype
20 0 0
avec
36.00892824 0.000000000 0.000000000
0.000000000 12.35085255 0.000000000
0.000000000 0.000000000 9.428385065
.......
.......
.......
ngridk
5 6 7
vkloff
0.5 0.5 0.5
Can you please post the entire elk.in file? With given file no tests can be performed at our end.
Dear Sharma;
this is my elk.in file:
thanks for your attention.
===========================================================
tasks
0
120
121
320
nempty
3
maxscl
20
rgkmax
2.5
lradstp
2
gmaxrf
0.0
fxctype
210
gmaxvr
14
dosmsum
.true.
scissor
0.0
swidth
0.005
xctype
20 0 0
! components of the optical tensor
optcomp
! components of the optical tensor
optcomp
1 1
2 2
3 3
wplot
500 100 0 : nwplot, ngrkf, nswplot
0 2 : wplot
mixtype
2
avec
36.00892824 0.000000000 0.000000000
0.000000000 12.35085255 0.000000000
0.000000000 0.000000000 9.428385065
sppath
'.......'
atoms
4 : nspecies
'H.in' : spfname
24 : natoms; atposl, bfcmt below
0.23083241 0.24905437 0.53015022 0.0000 0.00000000 0.00000000
0.76919289 0.75085709 0.03040273 0.0000 0.00000000 0.00000000
0.26791937 0.24865871 0.03007277 0.0000 0.00000000 0.00000000
0.73210529 0.75142837 0.52981714 0.0000 0.00000000 0.00000000
0.17830683 0.35115427 0.77622391 0.0000 0.00000000 0.00000000
0.82172274 0.64888080 0.27659384 0.0000 0.00000000 0.00000000
0.32040132 0.35099523 0.27615324 0.0000 0.00000000 0.00000000
0.67962878 0.64897164 0.77578544 0.0000 0.00000000 0.00000000
0.21210608 0.91677716 0.33412133 0.0000 0.00000000 0.00000000
0.78793972 0.08301893 0.83395319 0.0000 0.00000000 0.00000000
0.28681099 0.91621614 0.83417475 0.0000 0.00000000 0.00000000
0.71323457 0.08398683 0.33434096 0.0000 0.00000000 0.00000000
0.08436387 0.14874592 0.98155243 0.0000 0.00000000 0.00000000
0.91561788 0.85146575 0.48190440 0.0000 0.00000000 0.00000000
0.41450245 0.14922538 0.48132520 0.0000 0.00000000 0.00000000
0.58547866 0.85056316 0.98096782 0.0000 0.00000000 0.00000000
0.03092629 0.57676721 0.59781831 0.0000 0.00000000 0.00000000
0.96901138 0.42341905 0.09801474 0.0000 0.00000000 0.00000000
0.46829362 0.57741736 0.09763411 0.0000 0.00000000 0.00000000
0.53164428 0.42239637 0.59742946 0.0000 0.00000000 0.00000000
0.00625679 0.84735294 0.94131004 0.0000 0.00000000 0.00000000
0.99369415 0.15293541 0.44162891 0.0000 0.00000000 0.00000000
0.49282291 0.84823494 0.44106192 0.0000 0.00000000 0.00000000
0.50712766 0.15147600 0.94073555 0.0000 0.00000000 0.00000000
'N.in' : spfname
8 : natoms; atposl, bfcmt below
0.13734107 0.58222363 0.24727830 0.0000 0.00000000 0.00000000
0.86267159 0.41767255 0.74709885 0.0000 0.00000000 0.00000000
0.36189466 0.58215669 0.74714223 0.0000 0.00000000 0.00000000
0.63812092 0.41795255 0.24732837 0.0000 0.00000000 0.00000000
0.19896967 0.22227375 0.69195037 0.0000 0.00000000 0.00000000
0.80106400 0.77771671 0.19215673 0.0000 0.00000000 0.00000000
0.29981313 0.22201023 0.19184612 0.0000 0.00000000 0.00000000
0.70022004 0.77799851 0.69163642 0.0000 0.00000000 0.00000000
'C.in' : spfname
24 : natoms; atposl, bfcmt below
0.12286284 0.73723239 0.45231397 0.0000 0.00000000 0.00000000
0.87713126 0.26275796 0.95227633 0.0000 0.00000000 0.00000000
0.37623444 0.73731871 0.95218094 0.0000 0.00000000 0.00000000
0.62376003 0.26269135 0.45221567 0.0000 0.00000000 0.00000000
0.16754693 0.90544699 0.46917516 0.0000 0.00000000 0.00000000
0.83247506 0.09448437 0.96912521 0.0000 0.00000000 0.00000000
0.33141615 0.90524404 0.96910577 0.0000 0.00000000 0.00000000
0.66860541 0.09482330 0.46915155 0.0000 0.00000000 0.00000000
0.09495980 0.03217747 0.83109198 0.0000 0.00000000 0.00000000
0.90502317 0.96798342 0.33136552 0.0000 0.00000000 0.00000000
0.40397136 0.03253987 0.33090399 0.0000 0.00000000 0.00000000
0.59601144 0.96729982 0.83062625 0.0000 0.00000000 0.00000000
0.15374596 0.05729737 0.66158607 0.0000 0.00000000 0.00000000
0.84626723 0.94273745 0.16175266 0.0000 0.00000000 0.00000000
0.34514332 0.05724960 0.16148162 0.0000 0.00000000 0.00000000
0.65486957 0.94271490 0.66131121 0.0000 0.00000000 0.00000000
0.06454089 0.71013945 0.61815687 0.0000 0.00000000 0.00000000
0.93542222 0.28998484 0.11831495 0.0000 0.00000000 0.00000000
0.43461348 0.71066486 0.11796647 0.0000 0.00000000 0.00000000
0.56534940 0.28921018 0.61780130 0.0000 0.00000000 0.00000000
0.05139902 0.86175196 0.80835012 0.0000 0.00000000 0.00000000
0.94856522 0.13845515 0.30860385 0.0000 0.00000000 0.00000000
0.44766469 0.86237962 0.30810658 0.0000 0.00000000 0.00000000
0.55229934 0.13741328 0.80784642 0.0000 0.00000000 0.00000000
'O.in' : spfname 8 : natoms; atposl, bfcmt below
0.09597083 0.43608013 0.22748155 0.0000 0.00000000 0.00000000
0.90405008 0.56378918 0.72718052 0.0000 0.00000000 0.00000000
0.40347814 0.43656058 0.72696929 0.0000 0.00000000 0.00000000
0.59654457 0.56357205 0.22726839 0.0000 0.00000000 0.00000000
0.18962314 0.60326676 0.10154746 0.0000 0.00000000 0.00000000
0.81039792 0.39658931 0.60132774 0.0000 0.00000000 0.00000000
0.30951353 0.60261582 0.60173391 0.0000 0.00000000 0.00000000
0.69050754 0.39752416 0.10194652 0.0000 0.00000000 0.00000000
ngridk
2 3 4
plot1d
8 1000 : nvp1d, npp1d
0.5 0.0 0.0 X : vlvp1d
0.0 0.0 0.0 ~G
0.0 0.0 0.5 Z
0.5 0.0 0.5 U
0.5 0.5 0.5 R
0.5 0.5 0.0 S
0.0 0.5 0.0 Y
0.0 0.0 0.0 ~G
vkloff
0.5 0.5 0.5
DEAR sharma;
PLEASE as soon as possible. I am waiting for your reply.
have a nice day.