antiferromagnetic relaxation

[razaullahshahbacha]

Greetings,
I am doing relaxation calculations for the antiferromagnetic system with the MAGMOM tag. Although the calculation has started but i am getting the following message in the std.out.

You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired.

The INCAR is provided below;
ALGO = Normal
EDIFF = 1.0e-8
EDIFFG = -0.05
ENCUT = 700
IBRION = 2
ICHARG = 0
ISIF = 3
ISMEAR = 0
ISPIN = 1
ISTART = 1
KPOINT_BSE = -1 0 0 0
LAECHG = True
LCHARG = True
LEPSILON = True
LORBIT = 11
LSORBIT = .TRUE.
SAXIS = 0 0 1
LREAL = Auto
LVHAR = True
LWAVE = False
LNONCOLLINEAR = .TRUE.
MAGMOM = 3*64*0.0 3*96*0.0 3*96*2.0 3*96*-2.0
NELM = 100
PREC = Accurate
SIGMA = 0.05


Thank you

[alexey.tal]

Dear razaullahshahbacha,

Could you please provide all relevant input and output files for your calculation according to the forum guidelines.

[razaullahshahbacha]

Hello, Please find the related files below.

NCORE = 4
NPAR = 2
PREC = Accurate
ALGO = Normal
ISPIN = 1
LNONCOLLINEAR = .TRUE.
NELM = 100
IBRION = 2
EDIFF = 1e-8
LORBIT = 11
LSORBIT = .TRUE.
SAXIS = 0 0 1
NSW = 99
ISIF = 3
ENCUT = 520
LREAL = False
ISMEAR = 0
SIGMA = 0.05
LWAVE = TRUE
LMAXMIX = 4
KPOINT_BSE = -1 0 0 0



K-Spacing Value to Generate K-Mesh: 0.030
0
Monkhorst-Pack
4 4 4
0.0 0.0 0.0



k8 al6 si6 o24
1.00000000000000
9.3556607652402395 0.0000000000000000 -0.0000000000000000
0.0000000000000000 9.3556607652402395 -0.0000000000000000
0.0000000000000000 0.0000000000000000 9.3556607652402395
K Al Si O
8 6 6 24
Direct
0.1791863389993688 0.1791863389993688 0.1791863389993688
0.8208136609899445 0.8208136609899445 0.1791863389993688
0.8208136609899445 0.1791863389993688 0.8208136609899445
0.1791863389993688 0.8208136609899445 0.8208136609899445
0.6791863389406142 0.6791863389406142 0.6791863389406142
0.3208136610487067 0.3208136610487067 0.6791863389406142
0.6791863389406142 0.3208136610487067 0.3208136610487067
0.3208136610487067 0.6791863389406142 0.3208136610487067
-0.0000000000000000 0.2499999999706191 0.5000000000480753
-0.0000000000000000 0.7500000000186944 0.5000000000480753
0.5000000000480753 -0.0000000000000000 0.2499999999706191
0.5000000000480753 -0.0000000000000000 0.7500000000186944
0.2499999999706191 0.5000000000480753 0.0000000000000000
0.7500000000186944 0.5000000000480753 0.0000000000000000
-0.0000000000000000 0.5000000000480753 0.2499999999706191
-0.0000000000000000 0.5000000000480753 0.7500000000186944
0.2499999999706191 -0.0000000000000000 0.5000000000480753
0.7500000000186944 -0.0000000000000000 0.5000000000480753
0.5000000000480753 0.2499999999706191 0.0000000000000000
0.5000000000480753 0.7500000000186944 0.0000000000000000
0.0241672757552725 0.3558276637064648 0.6534562015488584
0.9758327115206125 0.6441723362828482 0.6534562015488584
0.9758327115206125 0.3558276637064648 0.3465437729067608
0.0241672757552725 0.6441723362828482 0.3465437729067608
0.6534562015488584 0.0241672757552725 0.3558276637064648
0.6534562015488584 0.9758327115206125 0.6441723362828482
0.3465437729067608 0.9758327115206125 0.3558276637064648
0.3465437729067608 0.0241672757552725 0.6441723362828482
0.3558276637064648 0.6534562015488584 0.0241672757552725
0.6441723362828482 0.6534562015488584 0.9758327115206125
0.3558276637064648 0.3465437729067608 0.9758327115206125
0.6441723362828482 0.3465437729067608 0.0241672757552725
0.8558276127939821 0.5241672885167763 0.1534562779950429
0.1441723489482016 0.4758327114725371 0.1534562779950429
0.8558276127939821 0.4758327114725371 0.8465437983817002
0.1441723489482016 0.5241672885167763 0.8465437983817002
0.5241672885167763 0.1534562779950429 0.8558276127939821
0.4758327114725371 0.1534562779950429 0.1441723489482016
0.4758327114725371 0.8465437983817002 0.8558276127939821
0.5241672885167763 0.8465437983817002 0.1441723489482016
0.1534562779950429 0.8558276127939821 0.5241672885167763
0.1534562779950429 0.1441723489482016 0.4758327114725371
0.8465437983817002 0.8558276127939821 0.4758327114725371
0.8465437983817002 0.1441723489482016 0.5241672885167763

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00




OUTCAR

vasp.6.4.1 05Apr23 (build Apr 19 2023 09:41:52) complex

executed on Shaheen date 2024.01.16 16:43:03
running 32 mpi-ranks, on 1 nodes
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 16 cores, 2 groups


--------------------------------------------------------------------------------------------------------


INCAR:
NCORE = 4
NPAR = 2
PREC = Accurate
ALGO = Normal
ISPIN = 2
ICHARG = 1
LNONCOLLINEAR = .TRUE.
NELM = 100
IBRION = 2
EDIFF = 1e-8
LORBIT = 11
LSORBIT = .TRUE.
SAXIS = 0 0 1
NSW = 99
ISIF = 3
ENCUT = 520
LREAL = False
ISMEAR = 0
SIGMA = 0.05
LWAVE = TRUE
LMAXMIX = 4
KPOINT_BSE = -1 0 0 0

POTCAR: PAW_PBE K_pv 17Jan2003
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The value NCORE = 4 specified in the INCAR file was overwritten, |
| because it was not compatible with the 32 processes available: |
| NCORE = 16 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------

POTCAR: PAW_PBE K_pv 17Jan2003
VRHFIN =K: p6s1
LEXCH = PE
EATOM = 450.4813 eV, 33.1094 Ry

TITEL = PAW_PBE K_pv 17Jan2003
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.500 partial core radius
POMASS = 39.098; ZVAL = 7.000 mass and valenz
RCORE = 3.100 outmost cutoff radius
RWIGS = 4.300; RWIGS = 2.275 wigner-seitz radius (au A)
ENMAX = 116.731; ENMIN = 87.548 eV
RCLOC = 2.806 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 291.424
DEXC = -.005
RMAX = 4.268 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 3.267 radius for radial grids
QCUT = -2.929; QGAM = 5.858 optimization parameters




magnetization (z)

# of ion s p d tot
------------------------------------------
1 0.013 0.013 0.003 0.029
2 0.013 0.013 0.003 0.029
3 0.013 0.013 0.003 0.029
4 0.013 0.013 0.003 0.029
5 0.013 0.013 0.003 0.029
6 0.013 0.013 0.003 0.029
7 0.013 0.013 0.003 0.029
8 0.013 0.013 0.003 0.029
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 -0.000
16 0.000 -0.000 0.000 -0.000
17 0.000 -0.000 0.000 -0.000
18 0.000 -0.000 0.000 -0.000
19 0.000 -0.000 0.000 -0.000
20 0.000 -0.000 0.000 -0.000
21 0.000 0.002 0.000 0.002
22 0.000 0.002 0.000 0.002
23 0.000 0.002 0.000 0.002
24 0.000 0.002 0.000 0.002
25 0.000 0.002 0.000 0.002
26 0.000 0.002 0.000 0.002
27 0.000 0.002 0.000 0.002
28 0.000 0.002 0.000 0.002
29 0.000 0.002 0.000 0.002
30 0.000 0.002 0.000 0.002
31 0.000 0.002 0.000 0.002
32 0.000 0.002 0.000 0.002
33 0.000 0.002 0.000 0.002
34 0.000 0.002 0.000 0.002
35 0.000 0.002 0.000 0.002
36 0.000 0.002 0.000 0.002
37 0.000 0.002 0.000 0.002
38 0.000 0.002 0.000 0.002
39 0.000 0.002 0.000 0.002
40 0.000 0.002 0.000 0.002
41 0.000 0.002 0.000 0.002
42 0.000 0.002 0.000 0.002
43 0.000 0.002 0.000 0.002
44 0.000 0.002 0.000 0.002
--------------------------------------------------
tot 0.112 0.143 0.025 0.281


total amount of memory used by VASP MPI-rank0 262694. kBytes
=======================================================================

base : 30000. kBytes
nonl-proj : 14749. kBytes
fftplans : 7216. kBytes
grid : 29792. kBytes
one-center: 97. kBytes
wavefun : 180840. kBytes



General timing and accounting informations for this job:
========================================================

Total CPU time used (sec): 6347.983
User time (sec): 6325.217
System time (sec): 22.766
Elapsed time (sec): 6360.056

Maximum memory used (kb): 393112.
Average memory used (kb): N/A

Minor page faults: 838655
Major page faults: 27
Voluntary context switches: 880

[alexey.tal]

This message means that your MAGMOM is not set correctly. For noncollinear calculation, the on-site magnetic moment is specified by three components for each ion.