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<p>Dear éƒå¾·åš,</p>
<p>As you can see, the noncolinear calculations are not implemented
in the pw2wannier90 interface. <br>
</p>
<p>However, this limitation has been recently removed in the
wannier-berri package, see
<a class="moz-txt-link-freetext" href="https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html">https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html</a>Â Â
Eploying the interface of IrRep code, it can generate a .dmn file
for wanier90 (also, for DFT codes QE, vasp, abinit). Moreover, it
can perform wannierisation itself, including the use of Frozen
window. Please, refer to documentation of WannierBerri for more
information.<br>
<br>
Regards,</p>
<p>Stepan Tsirkin.<br>
</p>
<div class="moz-cite-prefix">On 2/27/25 09:56, éƒå¾·åš wrote:<br>
</div>
<blockquote type="cite"
cite="mid:7d43218d-b4b9-41eb-80c5-4600d52b2363.haodb@bgi-graphene.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div class="__aliyun_email_body_block">
<div style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun">
<div
style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;">
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span>Dear
All,</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span
class=" __aliyun_node_has_color __aliyun_node_has_bgcolor"
style="color: rgba(0, 0, 0, 0.9); font-family: 'PingFang SC', -apple-system, BlinkMacSystemFont, 'Segoe UI', Roboto, Ubuntu, 'Helvetica Neue', Helvetica, Arial, 'Hiragino Sans GB', 'Microsoft YaHei UI', 'Microsoft YaHei', 'Source Han Sans CN', sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(252, 252, 252); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">When
performing noncollinear calculations with <span
class=" __aliyun_node_has_color __aliyun_node_has_bgcolor"
style="color: rgba(0, 0, 0, 0.9); font-family: 'PingFang SC', -apple-system, BlinkMacSystemFont, 'Segoe UI', Roboto, Ubuntu, 'Helvetica Neue', Helvetica, Arial, 'Hiragino Sans GB', 'Microsoft YaHei UI', 'Microsoft YaHei', 'Source Han Sans CN', sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(252, 252, 252); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">pw.x
(qe_version=7.0)</span>Â and interfacing with
Wannier90, can the symmetries of the Wannier Hamiltonian
be fitted?</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><br>
</div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span>I
tried to use the following steps</span><span>, but an
error occurred after <span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">pw2wannier90.x
calculation.</span></span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">My
input files are as follows:<br
class="Apple-interchange-newline">
<span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">-----------------------------------scf
input-------------------------------------------</span></span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;"><span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;"><span>&CONTROL<br>
</span></span></span>
<div style="clear: both;">Â calculation = 'scf',<br>
</div>
<div style="clear: both;">Â nstep = 200,<br>
</div>
<div style="clear: both;">Â outdir = './tmp',<br>
</div>
<div style="clear: both;">Â prefix = 'Co_gra',<br>
</div>
<div style="clear: both;">Â pseudo_dir =
'/public23/home/a21000450/data/pseudo/rel_NC',<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">&SYSTEM<br>
</div>
<div style="clear: both;">Â degauss = 0.01,<br>
</div>
<div style="clear: both;">Â ecutwfc = 90,<br>
</div>
<div style="clear: both;">Â occupations = 'smearing',<br>
</div>
<div style="clear: both;">Â smearing = 'gaussian',<br>
</div>
<div style="clear: both;">Â vdw_corr = 'DFT-D3',<br>
</div>
<div style="clear: both;">Â ibrav = 0,<br>
</div>
<div style="clear: both;">Â nat = 5,<br>
</div>
<div style="clear: both;">Â ntyp = 2,<br>
</div>
<div style="clear: both;">Â noncolin = .true.<br>
</div>
<div style="clear: both;">Â lspinorb = .true.<br>
</div>
<div style="clear: both;">Â starting_magnetization(2) =
0.5<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">&ELECTRONS<br>
</div>
<div style="clear: both;">Â conv_thr = 1d-08,<br>
</div>
<div style="clear: both;">Â diagonalization = 'david',<br>
</div>
<div style="clear: both;">Â electron_maxstep = 200,<br>
</div>
<div style="clear: both;">Â mixing_beta = 0.1,<br>
</div>
<div style="clear: both;">Â mixing_mode = 'local-TF',<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">&IONS<br>
</div>
<div style="clear: both;">Â ion_dynamics = 'bfgs',<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">&CELL<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">ATOMIC_SPECIES<br>
</div>
<div style="clear: both;">Â CÂ 12.0107 C.rel-pbe-nc.UPF<br>
</div>
<div style="clear: both;"> Co 58.9332
Co.rel-pbe-n-nc.UPF<br>
</div>
<div style="clear: both;">ATOMIC_POSITIONS crystal<br>
</div>
<div style="clear: both;">Co      0.6666670000  Â
 0.6666670000    0.3583310000  0  0  0<br>
</div>
<div style="clear: both;">Co      0.0000000000  Â
 0.0000000000    0.4337999152<br>
</div>
<div style="clear: both;">Co      0.3333330000  Â
 0.3333330000    0.5099237069<br>
</div>
<div style="clear: both;">C Â Â Â Â Â Â 0.3333330000Â Â Â
 0.3333330000    0.5897320136<br>
</div>
<div style="clear: both;">C Â Â Â Â Â Â 0.6666670000Â Â Â
 0.6666670000    0.5886310913<br>
</div>
<div style="clear: both;">K_POINTS automatic<br>
</div>
<div style="clear: both;">Â 9 9 1 0 0 0<br>
</div>
<div style="clear: both;">CELL_PARAMETERS angstrom<br>
</div>
<div style="clear: both;">Â 2.484288 0.000000 0.000000<br>
</div>
<div style="clear: both;">Â 1.242144 2.151457 0.000000<br>
</div>
<div><span>Â 0.000000 0.000000 26.256826</span></div>
<span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;"><span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;"><span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">-----------------------------------nscf
input-------------------------------------------</span></span></span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span>&CONTROL<br>
</span>
<div style="clear: both;">Â calculation = 'nscf',<br>
</div>
<div style="clear: both;">Â nstep = 200,<br>
</div>
<div style="clear: both;">Â outdir = './tmp',<br>
</div>
<div style="clear: both;">Â prefix = 'Co_gra',<br>
</div>
<div style="clear: both;">Â pseudo_dir =
'/public23/home/a21000450/data/pseudo/rel_NC',<br>
</div>
<div style="clear: both;">Â disk_io='low',<br>
</div>
<div style="clear: both;">Â wf_collect=.true.<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">&SYSTEM<br>
</div>
<div style="clear: both;">Â degauss = 0.01,<br>
</div>
<div style="clear: both;">Â ecutwfc = 90,<br>
</div>
<div style="clear: both;">Â occupations = 'smearing',<br>
</div>
<div style="clear: both;">Â smearing = 'gaussian',<br>
</div>
<div style="clear: both;">Â vdw_corr = 'DFT-D3',<br>
</div>
<div style="clear: both;">Â ibrav = 0,<br>
</div>
<div style="clear: both;">Â nat = 5,<br>
</div>
<div style="clear: both;">Â ntyp = 2,<br>
</div>
<div style="clear: both;">Â noncolin = .true.<br>
</div>
<div style="clear: both;">Â lspinorb = .true.<br>
</div>
<div style="clear: both;">Â starting_magnetization(2) =
0.5<br>
</div>
<div style="clear: both;">Â nosym = .true.<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">&ELECTRONS<br>
</div>
<div style="clear: both;">Â conv_thr = 1d-08,<br>
</div>
<div style="clear: both;">Â diagonalization = 'david',<br>
</div>
<div style="clear: both;">Â electron_maxstep = 200,<br>
</div>
<div style="clear: both;">Â mixing_beta = 0.1,<br>
</div>
<div style="clear: both;">Â mixing_mode = 'local-TF',<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">&IONS<br>
</div>
<div style="clear: both;">Â ion_dynamics = 'bfgs',<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">&CELL<br>
</div>
<div style="clear: both;">/<br>
</div>
<div style="clear: both;">ATOMIC_SPECIES<br>
</div>
<div style="clear: both;">Â CÂ 12.0107 C.rel-pbe-nc.UPF<br>
</div>
<div style="clear: both;"> Co 58.9332
Co.rel-pbe-n-nc.UPF<br>
</div>
<div style="clear: both;">ATOMIC_POSITIONS crystal<br>
</div>
<div style="clear: both;">Co      0.6666670000  Â
 0.6666670000    0.3583310000  0  0  0<br>
</div>
<div style="clear: both;">Co      0.0000000000  Â
 0.0000000000    0.4337999152<br>
</div>
<div style="clear: both;">Co      0.3333330000  Â
 0.3333330000    0.5099237069<br>
</div>
<div style="clear: both;">C Â Â Â Â Â Â 0.3333330000Â Â Â
 0.3333330000    0.5897320136<br>
</div>
<div style="clear: both;">C Â Â Â Â Â Â 0.6666670000Â Â Â
 0.6666670000    0.5886310913<br>
</div>
<div style="clear: both;">CELL_PARAMETERS angstrom<br>
</div>
<div style="clear: both;">Â 2.484288 0.000000 0.000000<br>
</div>
<div style="clear: both;">Â 1.242144 2.151457 0.000000<br>
</div>
<div style="clear: both;">Â 0.000000 0.000000 26.256826<br>
</div>
<div style="clear: both;">K_POINTS crystal<br>
</div>
<div style="clear: both;">100<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.00000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.10000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.20000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.30000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.40000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.50000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.60000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.70000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.80000000Â 0.90000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.00000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.10000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.20000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.30000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.40000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.50000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.60000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.70000000Â
0.00000000Â 1.000000e-02<br>
</div>
<div style="clear: both;">Â 0.90000000Â 0.80000000Â
0.00000000Â 1.000000e-02<br>
</div>
<span>Â 0.90000000Â 0.90000000Â 0.00000000Â 1.000000e-02<br>
</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;">-----------------------------------pw2wannier
input-------------------------------------------<br>
<div style="clear: both;">&inputpp</div>
<div style="clear: both;">outdir='./tmp'</div>
<div style="clear: both;">prefix='Co_gra',</div>
<div style="clear: both;">seedname = 'Co_gra'</div>
<div style="clear: both;">write_unk = .true.</div>
<div style="clear: both;">write_dmn = .true. ! Additional
input for symmetry-adapted mode</div>
<span>/</span><span
class=" __aliyun_node_has_color __aliyun_node_has_bgcolor"
style="color: rgba(0, 0, 0, 0.9); font-family: 'PingFang SC', -apple-system, BlinkMacSystemFont, 'Segoe UI', Roboto, Ubuntu, 'Helvetica Neue', Helvetica, Arial, 'Hiragino Sans GB', 'Microsoft YaHei UI', 'Microsoft YaHei', 'Source Han Sans CN', sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(252, 252, 252); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;"><br>
</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span
class=" __aliyun_node_has_color __aliyun_node_has_bgcolor"
style="color: rgba(0, 0, 0, 0.9); font-family: 'PingFang SC', -apple-system, BlinkMacSystemFont, 'Segoe UI', Roboto, Ubuntu, 'Helvetica Neue', Helvetica, Arial, 'Hiragino Sans GB', 'Microsoft YaHei UI', 'Microsoft YaHei', 'Source Han Sans CN', sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(252, 252, 252); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">------------------------------<span
style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">pw2wannier </span>output----------------------------------</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;">
<div style="clear: both;"> Â Â Error in routine
compute_dmn (1):<br>
</div>
<div style="clear: both;"> Â Â Non-collinear not
implemented<br>
</div>
<div>-----------------------------------------------------------------------------------------</div>
<div><br>
</div>
<span
class=" __aliyun_node_has_color __aliyun_node_has_bgcolor"
style="color: rgba(0, 0, 0, 0.9); font-family: 'PingFang SC', -apple-system, BlinkMacSystemFont, 'Segoe UI', Roboto, Ubuntu, 'Helvetica Neue', Helvetica, Arial, 'Hiragino Sans GB', 'Microsoft YaHei UI', 'Microsoft YaHei', 'Source Han Sans CN', sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(252, 252, 252); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;">Are
there any other approaches to fit the symmetries of the
Wannier Hamiltonian?</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span
class=" __aliyun_node_has_color __aliyun_node_has_bgcolor"
style="color: rgba(0, 0, 0, 0.9); font-family: 'PingFang SC', -apple-system, BlinkMacSystemFont, 'Segoe UI', Roboto, Ubuntu, 'Helvetica Neue', Helvetica, Arial, 'Hiragino Sans GB', 'Microsoft YaHei UI', 'Microsoft YaHei', 'Source Han Sans CN', sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(252, 252, 252); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;"><br>
</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span>Best
regards,</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span>Debo
Hao</span></div>
<div
style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span>Beijing
Graphene Institute, China</span><span
class=" __aliyun_node_has_color __aliyun_node_has_bgcolor"
style="color: rgba(0, 0, 0, 0.9); font-family: 'PingFang SC', -apple-system, BlinkMacSystemFont, 'Segoe UI', Roboto, Ubuntu, 'Helvetica Neue', Helvetica, Arial, 'Hiragino Sans GB', 'Microsoft YaHei UI', 'Microsoft YaHei', 'Source Han Sans CN', sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(252, 252, 252); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; float: none; display: inline !important;"><br>
</span></div>
</div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre wrap="" class="moz-quote-pre">_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@lists.quantum-espresso.org">Wannier@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/wannier">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a>
</pre>
</blockquote>
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