When running a VASP calculation with the wannier90 interface, the .eig, .mmn, .wout, and .win files are produced. The important tags i use are LWANNIER90 = TRUE and LWRITE_MMN_AMN = TRUE. For some reason the .amn file is not being produced even though i specifically tell VASP to write the file. Is there any fix for this?
wannier90.amn files not being produced
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sakidja_577
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henrique_miranda
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Re: wannier90.amn files not being produced
Can you share your INCAR, KPOINTS, POTCAR, POSCAR, OUTCAR and output?
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sakidja_577
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Re: wannier90.amn files not being produced
incar:
Code: Select all
Global Parameters
ISTART = 1 (Read existing wavefunction, if there)
ISPIN = 1 (Non-Spin polarised DFT)
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = .FALSE. (Projection operators: automatic)
# ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
# PREC = Accurate (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE = .TRUE. (Write WAVECAR or not)
LCHARG = .TRUE. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)
# LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT = (No. of electrons: charged cells, be careful)
# LPLANE = .TRUE. (Real space distribution, supercells)
# NWRITE = 2 (Medium-level output)
# KPAR = 2 (Divides k-grid into separate groups)
# NGXF = 300 (FFT grid mesh density for nice charge/potential plots)
# NGYF = 300 (FFT grid mesh density for nice charge/potential plots)
# NGZF = 300 (FFT grid mesh density for nice charge/potential plots)
Static Calculation
ISMEAR = 0 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
LORBIT = 11 (PAW radii for projected DOS)
NEDOS = 2001 (DOSCAR points)
NELM = 60 (Max electronic SCF steps)
EDIFF = 1E-08 (SCF energy convergence, in eV)
LWANNIER90 = .TRUE.
HSE06 Calculation
LHFCALC= .TRUE. (Activate HF)
AEXX = 0.25 (25% HF exact exchange, adjusted this value to reproduce experimental band gap)
HFSCREEN= 0.2 (Switch to screened exchange, e.g. HSE06)
ALGO = ALL (Electronic Minimisation Algorithm, ALGO=58)
TIME = 0.4 (Timestep for IALGO5X)
PRECFOCK= N (HF FFT grid)
# NKRED = 2 (Reduce k-grid-even only, see also NKREDX, NKREDY and NKREDZ)
# HFLMAX = 4 (HF cut-off: 4d, 6f)
# LDIAG = .TRUE. (Diagnolise Eigenvalues)
DFT-D3 Correction
IVDW = 11 (DFT-D3 method of method with no damping)poscar:
Code: Select all
Water molecule
1.000000000000000
10.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.0000000000000000
O H
1 2
Direct
0.5000000000000000 0.4993316303289477 0.5000000000000000
0.5768823927609588 0.5589341848355246 0.5000000000000000
0.4231176072390412 0.5589341848355246 0.5000000000000000
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
wannier90 output
Code: Select all
+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Wannier90 Authors: |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| Young-Su Lee (KIST, S. Korea) |
| |
| Wannier90 Contributors: |
| Matthew Shelley (Imperial College London) |
| Nicolas Poilvert (MIT) |
| |
| Wannier77 Authors: |
| Nicola Marzari (University of Oxford) |
| Ivo Souza (UC Berkeley) |
| David Vanderbilt (Rutgers University) |
| |
| Please cite |
| |
| [ref] "Wannier90: A Tool for Obtaining Maximally |
| Localised Wannier Functions" |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| Comput. Phys. Commun. 178, 685 (2008) |
| |
| in any publications arising from the use of |
| this code. For the method please cite |
| |
| [ref] "Maximally Localized Generalised Wannier |
| Functions for Composite Energy Bands" |
| N. Marzari and D. Vanderbilt |
| Phys. Rev. B 56 12847 (1997) |
| |
| [ref] "Maximally Localized Wannier Functions |
| for Entangled Energy Bands" |
| I. Souza, N. Marzari and D. Vanderbilt |
| Phys. Rev. B 65 035109 (2001) |
| |
| |
| Copyright (c) 1996-2010 |
| A. A. Mostofi, J. R. Yates, Y.-S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari |
| |
| Release: 1.2 24th Jan 2010 |
| |
| This program is free software; you can |
| redistribute it and/or modify it under the terms |
| of the GNU General Public License as published by |
| the Free Software Foundation; either version 2 of |
| the License, or (at your option) any later version|
| |
| This program is distributed in the hope that it |
| will be useful, but WITHOUT ANY WARRANTY; without |
| even the implied warranty of MERCHANTABILITY or |
| FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| General Public License for more details. |
| |
| You should have received a copy of the GNU General|
| Public License along with this program; if not, |
| write to the Free Software Foundation, Inc., |
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 20Apr2025 at 10:57:31 |
+---------------------------------------------------+
Wannier90 is running in LIBRARY MODE
Setting up k-point neighbours...
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 10.000000 0.000000 0.000000
a_2 0.000000 10.000000 0.000000
a_3 0.000000 0.000000 10.000000
Unit Cell Volume: 1000.00000 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 0.628319 0.000000 0.000000
b_2 0.000000 0.628319 0.000000
b_3 0.000000 0.000000 0.628319
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| O 1 0.50000 0.49933 0.50000 | 5.00000 4.99332 5.00000 |
| H 1 0.57688 0.55893 0.50000 | 5.76882 5.58934 5.00000 |
| H 2 0.42312 0.55893 0.50000 | 4.23118 5.58934 5.00000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 1 x 1 x 1 Total points = 1
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 128 |
| Number of input Bloch states : 128 |
| Output verbosity (1=low, 5=high) : 1 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
| Using Gamma-only branch of algorithms : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 100 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : -1 |
| Iterations between writing output : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : F |
| Use guiding centre to control phases : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.027 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.628319 6 |
| 2 0.888577 12 |
| 3 1.088280 8 |
| 4 1.256637 6 |
| 5 1.404963 24 |
| 6 1.539060 24 |
| 7 1.777153 12 |
| 8 1.884956 30 |
| 9 1.986918 24 |
| 10 2.083897 24 |
| 11 2.176559 8 |
| 12 2.265435 24 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 6 |
+----------------------------------------------------------------------------+
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
+----------------------------------------------------------------------------+
| b_k Vectors (Ang^-1) and Weights (Ang^2) |
| ---------------------------------------- |
| No. b_k(x) b_k(y) b_k(z) w_b |
| --- -------------------------------- -------- |
| 1 0.628319 0.000000 0.000000 1.266515 |
| 2 0.000000 0.628319 0.000000 1.266515 |
| 3 0.000000 0.000000 0.628319 1.266515 |
| 4 0.000000 0.000000 -0.628319 1.266515 |
| 5 0.000000 -0.628319 0.000000 1.266515 |
| 6 -0.628319 0.000000 0.000000 1.266515 |
+----------------------------------------------------------------------------+
| b_k Directions (Ang^-1) |
| ----------------------- |
| No. x y z |
| --- -------------------------------- |
| 1 0.628319 0.000000 0.000000 |
| 2 0.000000 0.628319 0.000000 |
| 3 0.000000 0.000000 0.628319 |
+----------------------------------------------------------------------------+
Time to write kmesh 0.033 (sec)
Finished setting up k-point neighbours.
Returning to pw2wannier90 at 10:57:31-
henrique_miranda
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Re: wannier90.amn files not being produced
The problem in your case seems to be that you are not specifying any projections, without it there is no way to produce the AMN file.
You can specify the projections using the WANNIER90_WIN incar tag for example like:
Code: Select all
WANNIER90_WIN = "
Begin Projections
Si:sp3
End Projections
"
Alternatively you can write a wannier90.win file.
I would like to point out that in VASP you can use different methods to construct wannier orbitals.
For a more complete description I recommend that you have a look at:
https://www.vasp.at/wiki/index.php/Cons ... r_orbitals
Hope this helps!
-
sakidja_577
- Newbie
- Posts: 4
- Joined: Wed Apr 15, 2020 12:13 am
Re: wannier90.amn files not being produced
The .amn is still not being produced. I even include the LOCPROJ tag in my INCAR as well.
Incar:
Code: Select all
Global Parameters
ISTART = 1 (Read existing wavefunction, if there)
ISPIN = 1 (Non-Spin polarised DFT)
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = .FALSE. (Projection operators: automatic)
# ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
# PREC = Accurate (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE = .TRUE. (Write WAVECAR or not)
LCHARG = .TRUE. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)
# LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT = (No. of electrons: charged cells, be careful)
# LPLANE = .TRUE. (Real space distribution, supercells)
# NWRITE = 2 (Medium-level output)
# KPAR = 2 (Divides k-grid into separate groups)
# NGXF = 300 (FFT grid mesh density for nice charge/potential plots)
# NGYF = 300 (FFT grid mesh density for nice charge/potential plots)
# NGZF = 300 (FFT grid mesh density for nice charge/potential plots)
LOCPROJ = 1:s;1:p;2:s;2:p;3:s;3:p;4:s;5:s
Static Calculation
ISMEAR = 0 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
LORBIT = 11 (PAW radii for projected DOS)
NEDOS = 2001 (DOSCAR points)
NELM = 60 (Max electronic SCF steps)
EDIFF = 1E-08 (SCF energy convergence, in eV)
LWANNIER90_RUN = .TRUE.
LWRITE_MMN_AMN = .TRUE.
WANNIER90_WIN = "
Begin Projections
Al:sp;
O:sp;
H:s;
End Projections
"
HSE06 Calculation
LHFCALC= .TRUE. (Activate HF)
AEXX = 0.25 (25% HF exact exchange, adjusted this value to reproduce experimental band gap)
HFSCREEN= 0.2 (Switch to screened exchange, e.g. HSE06)
ALGO = ALL (Electronic Minimisation Algorithm, ALGO=58)
TIME = 0.4 (Timestep for IALGO5X)
PRECFOCK= N (HF FFT grid)
# NKRED = 2 (Reduce k-grid-even only, see also NKREDX, NKREDY and NKREDZ)
# HFLMAX = 4 (HF cut-off: 4d, 6f)
# LDIAG = .TRUE. (Diagnolise Eigenvalues)
DFT-D3 Correction
IVDW = 11 (DFT-D3 method of method with no damping)-
henrique_miranda
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Re: wannier90.amn files not being produced
What version of vasp are you using?
Could you share the OUTCAR too?
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sakidja_577
- Newbie
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- Joined: Wed Apr 15, 2020 12:13 am
Re: wannier90.amn files not being produced
I am using vasp/5.4.4.
Here is the vasp output file. the outcar is too large
Code: Select all
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on 1 cores, 128 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 14 2024 12:16:58) complex
POSCAR found type information on POSCAR Al O H
POSCAR found : 3 types and 5 ions
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| 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= 4 - approx SQRT( number of cores) |
| 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 !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.176E-08 0.300E-09 0.888-139 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.202710566969E+02 -0.20271E+02 0.00000E+00 128 0.206E-08 0.000E+00
gam= 0.000 trial= 0.400 step= 0.417 mean= 0.400
gam= 0.000 g(H,U,f)= 0.115E-08 0.212E-09-0.187-136 ort(H,U,f) = 0.148E-08 0.252E-09-0.119-136
CGA: 2 -0.202710566974E+02 -0.44702E-09 -0.42882E-09 128 0.136E-08 0.174E-08
gam= 0.000 trial= 0.401 step= 0.322 mean= 0.401
final diagonalization
1 F= -.20432529E+02 E0= -.20432529E+02 d E =-.504863E-12
writing wavefunctions-
henrique_miranda
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Re: wannier90.amn files not being produced
Ah ok.
VASP 5.4.4 is different.
The WANNIER90_WIN tag was not available yet, in that case you need to specify the projections in the wannier90.win file:
wannier90.win
Code: Select all
Begin Projections
Si:sp3
End ProjectionsLet me know if this works!