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GW 计算能带时出错 已有6人参与
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我用GW来算能带，方法是： 1.DFT 优化和静态计算，2光学性质 3 GW计算能带，采用wannier 90，整个过程，没有考虑spin-orbit，但是在最后出错，一直查不出来时哪里的问题，不知道各位有没有遇到这个问题的 ~/bin/wannier90.x wannier90 wannier90 error: examine the output/error file for details wannier90.wout 如下： +---------------------------------------------------+ | | | 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 22Jan2014 at 21:22:18 | +---------------------------------------------------+ Wannier90 is running in LIBRARY MODE Setting up k-point neighbours... Ignoring <num_bands> in input file Ignoring <mp_grid> in input file Ignoring <unit_cell_cart> in input file Ignoring <kpoints> in input file Ignoring <atoms_cart> in input file ------ SYSTEM ------ Lattice Vectors (Ang) a_1 3.286000 0.000000 0.000000 a_2 -1.643000 2.845759 0.000000 a_3 0.000000 0.000000 18.999652 Unit Cell Volume: 177.66889 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.912108 1.103956 0.000000 b_2 0.000000 2.207912 0.000000 b_3 0.000000 0.000000 0.330700 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | W 1 0.33333 0.66667 0.50000 | 0.00000 1.89717 9.49983 | | Se 1 0.66667 0.33333 0.41105 | 1.64300 0.94859 7.80978 | | Se 2 0.66667 0.33333 0.58895 | 1.64300 0.94859 11.18988 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 12 x 12 x 1 Total points = 144 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 11 | | Number of input Bloch states : 187 | | 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 : T | | Iterations before starting guiding centres: 0 | | Iterations between using guiding centres : 1 | *----------------------------------------------------------------------------* Time to read parameters 0.004 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.183993 6 | | 2 0.318685 6 | | 3 0.330700 2 | | 4 0.367985 6 | | 5 0.378439 12 | | 6 0.459263 12 | | 7 0.486799 12 | | 8 0.494748 12 | | 9 0.551978 6 | | 10 0.588503 24 | | 11 0.637369 6 | | 12 0.643461 12 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | The following shells are used: 1, 3 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | | 3 2 | +----------------------------------------------------------------------------+ | 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 0.159342 0.091996 0.000000 9.846409 | | 2 0.000000 -0.183993 0.000000 9.846409 | | 3 -0.159342 0.091996 0.000000 9.846409 | | 4 -0.159342 -0.091996 0.000000 9.846409 | | 5 0.000000 0.183993 0.000000 9.846409 | | 6 0.159342 -0.091996 0.000000 9.846409 | | 7 0.000000 0.000000 0.330700 4.571951 | | 8 0.000000 0.000000 -0.330700 4.571951 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.159342 0.091996 0.000000 | | 2 0.000000 -0.183993 0.000000 | | 3 -0.159342 0.091996 0.000000 | | 4 0.000000 0.000000 0.330700 | +----------------------------------------------------------------------------+ Time to write kmesh 0.057 (sec) Finished setting up k-point neighbours. Returning to pw2wannier90 at 21:22:18 +---------------------------------------------------+ | | | 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 25Jan2014 at 01:41:57 | +---------------------------------------------------+ Wannier90 is running in LIBRARY MODE Setting up k-point neighbours... Ignoring <num_bands> in input file Ignoring <mp_grid> in input file Ignoring <unit_cell_cart> in input file Ignoring <kpoints> in input file Ignoring <atoms_cart> in input file ------ SYSTEM ------ Lattice Vectors (Ang) a_1 3.286000 0.000000 0.000000 a_2 -1.643000 2.845759 0.000000 a_3 0.000000 0.000000 18.999652 Unit Cell Volume: 177.66889 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.912108 1.103956 0.000000 b_2 0.000000 2.207912 0.000000 b_3 0.000000 0.000000 0.330700 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | W 1 0.33333 0.66667 0.50000 | 0.00000 1.89717 9.49983 | | Se 1 0.66667 0.33333 0.41105 | 1.64300 0.94859 7.80978 | | Se 2 0.66667 0.33333 0.58895 | 1.64300 0.94859 11.18988 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 12 x 12 x 1 Total points = 144 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 11 | | Number of input Bloch states : 187 | | 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 : T | | Iterations before starting guiding centres: 0 | | Iterations between using guiding centres : 1 | *----------------------------------------------------------------------------* Time to read parameters 0.004 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.183993 6 | | 2 0.318685 6 | | 3 0.330700 2 | | 4 0.367985 6 | | 5 0.378439 12 | | 6 0.459263 12 | | 7 0.486799 12 | | 8 0.494748 12 | | 9 0.551978 6 | | 10 0.588503 24 | | 11 0.637369 6 | | 12 0.643461 12 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | The following shells are used: 1, 3 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | | 3 2 | +----------------------------------------------------------------------------+ | 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 0.159342 0.091996 0.000000 9.846409 | | 2 0.000000 -0.183993 0.000000 9.846409 | | 3 -0.159342 0.091996 0.000000 9.846409 | | 4 -0.159342 -0.091996 0.000000 9.846409 | | 5 0.000000 0.183993 0.000000 9.846409 | | 6 0.159342 -0.091996 0.000000 9.846409 | | 7 0.000000 0.000000 0.330700 4.571951 | | 8 0.000000 0.000000 -0.330700 4.571951 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.159342 0.091996 0.000000 | | 2 0.000000 -0.183993 0.000000 | | 3 -0.159342 0.091996 0.000000 | | 4 0.000000 0.000000 0.330700 | +----------------------------------------------------------------------------+ Time to write kmesh 0.057 (sec) Finished setting up k-point neighbours. Returning to pw2wannier90 at 01:41:57 |
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