My Community

The system I am working on is CsAuI3. I created a supercell with 160 atoms and used HSE functional to get a right band gap. I don't know why I got wrong core level energies when I set the tags ALGO = Damped and ICORELEVEL = 1 in INCAR. But when I set the tags ALGO = Normal and ICORELEVEL = 1 in INCAR, I got right core level energies.

I have two questions：
(1) Why is the core level energies of 1s is higher than 2s, 2p, 3s, 3p when I set ALGO = Damped? This result is obviously wrong.
(2) Why is the core level energies of 1s from ALGO = Damped is much higher than that got from ALGO = Normal.

The core level energies from OUTCAR and the INCAR I used for the calculation are shown as below.

When I set ALGO = Damped and ICORELEVEL = 1 in INCAR, the core level energies from OUTCAR are shown as below:
1- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
2- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
3- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
4- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
5- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
6- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
7- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
8- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
9- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
10- 1s -44.3938 2s -44.5451 2p -44.5451 3s -44.5451 3p -44.5451
...
...

When I set ALGO = Normal and ICORELEVEL = 1 in INCAR, the core level energies from OUTCAR are shown as below:
1- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7975
2- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7975
3- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7975
4- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7975
5- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7975
6- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7975
7- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7976
8- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7976
9- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7976
10- 1s -35783.2337 2s -5606.5700 2p -5027.9708 3s -1159.8959 3p -973.7976
...
...

The INCAR I used is shown as below:
NCORE = 40
LPLANE = .TRUE.

ISTART = 0
EDIFF = 1E-05
EDIFFG = -0.01
ENCUT = 350.0

ISMEAR = 0
SIGMA = 0.05

NSW = 0
IBRION = 2
POTIM = 0.10
ISIF = 2

LWAVE = .FALSE.
LCHARG = .FALSE.
LVTOT = .FALSE.
LELF = .FALSE.
LORBIT = 11

LVHAR = .FALSE.

ICORELEVEL = 1

LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Fast
AEXX = 0.357

NELM = 300
ALGO = Damped
LREAL= Auto

Hi,

Could you please provide a small example (with as few atoms as possible) including the POSCAR, KPOINTS and the name of the POTCARs that you used?
It is very difficult for me to reproduce the problem without these files.

PS: are you sure that the only things that change between the runs is the ALGO tag?
Could you also post the INCAR files for both runs?

Kind regards,
Henrique Miranda

Dear Henrique Miranda:
Thank you very much for your reply!
Below is the INCAR, POSCAR, KPOINTS and the name of the POTCARs used in my calculation, please check.
---------
INCAR
---------
NCORE = 40
LPLANE = .TRUE.

ISTART = 0
EDIFF = 1E-05
EDIFFG = -0.01
ENCUT = 350.0

ISMEAR = 0
SIGMA = 0.05

# IALGO = 38
NSW = 0
IBRION = 2
POTIM = 0.10
# ISYM = 1
ISIF = 2

LWAVE = .FALSE.
LCHARG = .FALSE.
LVTOT = .FALSE.
LELF = .FALSE.
LORBIT = 11

LVHAR = .FALSE.

# NELECT =

ICORELEVEL = 1

LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Fast
AEXX = 0.357

NELM = 300
ALGO = Damped
LREAL= Auto
---------
POSCAR
---------
POSCAR\(2)\(0\0\1)\(2)
1.00000000000000
17.2880001067999984 0.0000000000000000 0.0000000000000000
0.7853502204000000 17.2701526548999986 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.8871994018999985
Cs Au I
32 32 96
Direct
0.2500000000000000 0.0000000000000000 0.1250000000000000
0.2500000000000000 0.0000000000000000 0.6250000000000000
0.2499999890000026 0.5000000109999974 0.1250000000000000
0.2499999890000026 0.5000000109999974 0.6250000000000000
0.7499999719999977 0.0000000000000000 0.1250000000000000
0.7499999719999977 0.0000000000000000 0.6250000000000000
0.7499999890000026 0.5000000109999974 0.1250000000000000
0.7499999890000026 0.5000000109999974 0.6250000000000000
0.9999999990000035 0.2500000060000005 0.3750000000000000
0.9999999990000035 0.2500000060000005 0.8749999599999967
0.9999999970000033 0.7500000169999979 0.3750000000000000
0.9999999970000033 0.7500000169999979 0.8749999599999967
0.5000000080000007 0.2500000060000005 0.3750000000000000
0.5000000080000007 0.2500000060000005 0.8749999599999967
0.5000000240000020 0.7500000169999979 0.3750000000000000
0.5000000240000020 0.7500000169999979 0.8749999599999967
0.9999999990000035 0.2500000060000005 0.1250000000000000
0.9999999990000035 0.2500000060000005 0.6250000000000000
0.9999999970000033 0.7500000169999979 0.1250000000000000
0.9999999970000033 0.7500000169999979 0.6250000000000000
0.5000000080000007 0.2500000060000005 0.1250000000000000
0.5000000080000007 0.2500000060000005 0.6250000000000000
0.5000000240000020 0.7500000169999979 0.1250000000000000
0.5000000240000020 0.7500000169999979 0.6250000000000000
0.2500000000000000 0.0000000000000000 0.3750000000000000
0.2500000000000000 0.0000000000000000 0.8749999599999967
0.2499999890000026 0.5000000109999974 0.3750000000000000
0.2499999890000026 0.5000000109999974 0.8749999599999967
0.7499999719999977 0.0000000000000000 0.3750000000000000
0.7499999719999977 0.0000000000000000 0.8749999599999967
0.7499999890000026 0.5000000109999974 0.3750000000000000
0.7499999890000026 0.5000000109999974 0.8749999599999967
0.0000000000000000 0.0000000000000000 0.2500000000000000
0.0000000000000000 0.0000000000000000 0.7500000000000000
0.9999999990000035 0.5000000109999974 0.2500000000000000
0.9999999990000035 0.5000000109999974 0.7500000000000000
0.5000000000000000 0.0000000000000000 0.2500000000000000
0.5000000000000000 0.0000000000000000 0.7500000000000000
0.5000000160000013 0.5000000109999974 0.2500000000000000
0.5000000160000013 0.5000000109999974 0.7500000000000000
0.2500000080000007 0.2500000060000005 0.0000000000000000
0.2500000080000007 0.2500000060000005 0.5000000000000000
0.2499999970000033 0.7500000169999979 0.0000000000000000
0.2499999970000033 0.7500000169999979 0.5000000000000000
0.7499999810000020 0.2500000060000005 0.0000000000000000
0.7499999810000020 0.2500000060000005 0.5000000000000000
0.7499999970000033 0.7500000169999979 0.0000000000000000
0.7499999970000033 0.7500000169999979 0.5000000000000000
0.2500000080000007 0.2500000060000005 0.2500000000000000
0.2500000080000007 0.2500000060000005 0.7500000000000000
0.2499999970000033 0.7500000169999979 0.2500000000000000
0.2499999970000033 0.7500000169999979 0.7500000000000000
0.7499999810000020 0.2500000060000005 0.2500000000000000
0.7499999810000020 0.2500000060000005 0.7500000000000000
0.7499999970000033 0.7500000169999979 0.2500000000000000
0.7499999970000033 0.7500000169999979 0.7500000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.9999999990000035 0.5000000109999974 0.0000000000000000
0.9999999990000035 0.5000000109999974 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000160000013 0.5000000109999974 0.0000000000000000
0.5000000160000013 0.5000000109999974 0.5000000000000000
0.2500000080000007 0.2500000060000005 0.1369200010000000
0.2500000080000007 0.2500000060000005 0.6369199709999975
0.2499999970000033 0.7500000169999979 0.1369200010000000
0.2499999970000033 0.7500000169999979 0.6369199709999975
0.7499999810000020 0.2500000060000005 0.1369200010000000
0.7499999810000020 0.2500000060000005 0.6369199709999975
0.7499999970000033 0.7500000169999979 0.1369200010000000
0.7499999970000033 0.7500000169999979 0.6369199709999975
0.0000000000000000 0.0000000000000000 0.3869200110000008
0.0000000000000000 0.0000000000000000 0.8869200110000008
0.9999999990000035 0.5000000109999974 0.3869200110000008
0.9999999990000035 0.5000000109999974 0.8869200110000008
0.5000000000000000 0.0000000000000000 0.3869200110000008
0.5000000000000000 0.0000000000000000 0.8869200110000008
0.5000000160000013 0.5000000109999974 0.3869200110000008
0.5000000160000013 0.5000000109999974 0.8869200110000008
0.1048450010000010 0.1048450030000012 0.2500000000000000
0.1048450010000010 0.1048450030000012 0.7500000000000000
0.1048449979999972 0.6048450010000010 0.2500000000000000
0.1048449979999972 0.6048450010000010 0.7500000000000000
0.6048449939999969 0.1048450030000012 0.2500000000000000
0.6048449939999969 0.1048450030000012 0.7500000000000000
0.6048449560000009 0.6048450010000010 0.2500000000000000
0.6048449560000009 0.6048450010000010 0.7500000000000000
0.3548449760000025 0.3548449950000006 0.0000000000000000
0.3548449760000025 0.3548449950000006 0.5000000000000000
0.3548449919999968 0.8548450059999979 0.0000000000000000
0.3548449919999968 0.8548450059999979 0.5000000000000000
0.8548450309999964 0.3548449950000006 0.0000000000000000
0.8548450309999964 0.3548449950000006 0.5000000000000000
0.8548449919999968 0.8548450059999979 0.0000000000000000
0.8548449919999968 0.8548450059999979 0.5000000000000000
0.2500000080000007 0.2500000060000005 0.3630799889999992
0.2500000080000007 0.2500000060000005 0.8630799889999992
0.2499999970000033 0.7500000169999979 0.3630799889999992
0.2499999970000033 0.7500000169999979 0.8630799889999992
0.7499999810000020 0.2500000060000005 0.3630799889999992
0.7499999810000020 0.2500000060000005 0.8630799889999992
0.7499999970000033 0.7500000169999979 0.3630799889999992
0.7499999970000033 0.7500000169999979 0.8630799889999992
0.0000000000000000 0.0000000000000000 0.1130799990000000
0.0000000000000000 0.0000000000000000 0.6130800290000025
0.9999999990000035 0.5000000109999974 0.1130799990000000
0.9999999990000035 0.5000000109999974 0.6130800290000025
0.5000000000000000 0.0000000000000000 0.1130799990000000
0.5000000000000000 0.0000000000000000 0.6130800290000025
0.5000000160000013 0.5000000109999974 0.1130799990000000
0.5000000160000013 0.5000000109999974 0.6130800290000025
0.3951550210000008 0.3951550219999973 0.2500000000000000
0.3951550210000008 0.3951550219999973 0.7500000000000000
0.3951550100000034 0.8951550330000018 0.2500000000000000
0.3951550100000034 0.8951550330000018 0.7500000000000000
0.8951550210000008 0.3951550219999973 0.2500000000000000
0.8951550210000008 0.3951550219999973 0.7500000000000000
0.8951549820000011 0.8951550330000018 0.2500000000000000
0.8951549820000011 0.8951550330000018 0.7500000000000000
0.1451550000000026 0.1451550020000028 0.0000000000000000
0.1451550000000026 0.1451550020000028 0.5000000000000000
0.1451550020000028 0.6451550279999978 0.0000000000000000
0.1451550020000028 0.6451550279999978 0.5000000000000000
0.6451549860000014 0.1451550020000028 0.0000000000000000
0.6451549860000014 0.1451550020000028 0.5000000000000000
0.6451550020000028 0.6451550279999978 0.0000000000000000
0.6451550020000028 0.6451550279999978 0.5000000000000000
0.1369200090000007 0.3630800130000011 0.2500000000000000
0.1369200090000007 0.3630800130000011 0.7500000000000000
0.1369199969999997 0.8630800520000008 0.2500000000000000
0.1369199969999997 0.8630800520000008 0.7500000000000000
0.6369199399999985 0.3630800130000011 0.2500000000000000
0.6369199399999985 0.3630800130000011 0.7500000000000000
0.6369199550000033 0.8630800520000008 0.2500000000000000
0.6369199550000033 0.8630800520000008 0.7500000000000000
0.3869200150000012 0.1130800079999972 0.0000000000000000
0.3869200150000012 0.1130800079999972 0.5000000000000000
0.3869200019999965 0.6130800460000003 0.0000000000000000
0.3869200019999965 0.6130800460000003 0.5000000000000000
0.8869199600000002 0.1130800079999972 0.0000000000000000
0.8869199600000002 0.1130800079999972 0.5000000000000000
0.8869199749999979 0.6130800460000003 0.0000000000000000
0.8869199749999979 0.6130800460000003 0.5000000000000000
0.3630799929999995 0.1369200119999974 0.2500000000000000
0.3630799929999995 0.1369200119999974 0.7500000000000000
0.3630799829999987 0.6369199820000020 0.2500000000000000
0.3630799829999987 0.6369199820000020 0.7500000000000000
0.8630800749999992 0.1369200119999974 0.2500000000000000
0.8630800749999992 0.1369200119999974 0.7500000000000000
0.8630800379999997 0.6369199820000020 0.2500000000000000
0.8630800379999997 0.6369199820000020 0.7500000000000000
0.1130800010000002 0.3869200039999967 0.0000000000000000
0.1130800010000002 0.3869200039999967 0.5000000000000000
0.1130800050000005 0.8869199869999989 0.0000000000000000
0.1130800050000005 0.8869199869999989 0.5000000000000000
0.6130800010000002 0.3869200039999967 0.0000000000000000
0.6130800010000002 0.3869200039999967 0.5000000000000000
0.6130800190000016 0.8869199869999989 0.0000000000000000
0.6130800190000016 0.8869199869999989 0.5000000000000000
---------
KPOINTS
---------
A
0
Gamma
2 2 2
0 0 0
---------
the name of the POTCARs
---------
PAW_PBE Cs_sv 08Apr2002
PAW_PBE Au 04Oct2007
PAW_PBE I 08Apr2002

I am sure that the only things that change between the runs is the ALGO tag.

Thank you very much and look forward to your reply!
Kind regards,
Pan

This is a system with 160 atoms.
Can you reproduce the issue on a smaller system?

Dear Henrique Miranda:
Thank you very much for your reply!
I tested the primitive cell of Si and found the same problem.
Below is the INCAR, POSCAR, KPOINTS and the name of the POTCARs used in my calculation, please check.
----------------
INCAR
----------------
# NPAR = 4
LPLANE = .FALSE.

ISTART = 0
EDIFF = 1E-05
EDIFFG = -0.01
ENCUT = 350.0

ISMEAR = 0
SIGMA = 0.03

# IALGO = 38
NSW = 0
IBRION = 2
POTIM = 0.10
ISYM = 1
ISIF = 2

LWAVE = .FALSE.
LCHARG = .FALSE.
LVTOT = .FALSE.
LELF = .FALSE.
LORBIT = 11

LVHAR = .FALSE.

ICORELEVEL = 1

ALGO = Normal/All/Damped
# LREAL= Auto

LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Fast
----------------
POSCAR
----------------
Si2
1.00000000000000
3.8651228652388037 -0.0000000000000000 -0.0000000000000000
1.9325614326194018 3.3472945900107804 -0.0000000000000169
1.9325614326194018 1.1157648633702282 3.1558596043673166
Si
2
Direct
0.7500001020000013 0.7499999830000021 0.7499999970000033
0.5000000069999970 0.4999999890000026 0.4999999979999998

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
----------------
KPOINTS
----------------
A
0
Gamma
9 9 9
0 0 0
----------------
the name of the POTCARs
----------------
PAW_GGA Si 05Jan2001

And I am sure that the only things that change between the runs is the ALGO tag.

Thank you very much and look forward to your reply!
Kind regards,
Pan

henrique_miranda wrote: ↑Mon Aug 10, 2020 12:15 pm This is a system with 160 atoms.
Can you reproduce the issue on a smaller system?

Dear Henrique Miranda:
Hi!
Do you have any Suggestions to help me solve this problem? This is a very important and urgent problem for me.
Thank you very much and look forward to your reply!
Kind regards,
Pan

Dear Pan,

Thanks for sending me a small example.
I was able to reproduce your issue using it.
However, I still did not have the time track down the reason why this happens.

I know that this is an urgent and important problem.
For us it is also important to make sure that the code is bug free and gives reliable and accurate results on all our features.
But as you can imagine, it takes time to find out why the problem happens and to fix the issue.
I will answer to you as soon as I find what's wrong.

Kind regards,
Henrique Miranda

Dear Henrique Miranda:
I am very glad to receive your reply！I’m sorry to rush you.
I tried reading the source code of VASP and found some traces of the problem.
I think I know how to solve this problem.
When I set ALGO=All/Damped, accurate initial state core level shifts is not calculated in the SUBROUTINE ELMIN_ALL after the end of the electronic loop is reached.
Add the following code before the line
“!========================= subroutine CHSP ============================”
of the src file electron_all.F.

!--------------------------Pan Zhang------------------------
IF (INFO%LABORT .AND. ACCURATE_CORE_LEVEL_SHIFTS()) THEN
ALLOCATE(CDIJ_TMP(LMDIM,LMDIM,WDES%NIONS,WDES%NCDIJ))
CDIJ_TMP=CDIJ
CALL SET_DD_PAW(WDES, P , T_INFO, INFO%LOVERL, &
WDES%NCDIJ, LMDIM, CDIJ_TMP(1,1,1,1), RHOLM, CRHODE, &
E, LMETA= .FALSE. , LASPH=INFO%LASPH , LCOREL=.TRUE. )
DEALLOCATE(CDIJ_TMP)
ENDIF
!-----------------------------------------------------------

Recompile the software.
And the the program will run correctly. I've got the right core energy level in OUTCAR.
Thank you very much !
Kind regards,
Pan

Hi,

Your proposed modification indeed seems to fix the issue.
Thanks for pointing it out and proposing a solution.

Kind regards,
Henrique Miranda

Dear Henrique Miranda:
It's my pleasure!
Thank you very much!
Kind regards,
Pan Zhang