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
- Newbie
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Re: wannier90.amn files not being produced
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)
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 |
| |
+---------------------------------------------------+
| |
| 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