<div class="__aliyun_email_body_block"><div style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun"><div style="clear: both;"><span style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;">Dear <span style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeiti, 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;">Stepan Tsirkin,</span></span></div><div style="clear: both;"><span style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeiti, 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;"><br ></span></span></div><div style="clear: both;"><span style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeiti, 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;">Thank you very much, t<span >his information was very helpful to me.</span></span></span></div><div style="clear: both;"><span style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span style="color: rgb(0, 0, 0); font-family: Tahoma, Arial, STHeiti, 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 ><br ></span></span></span></div><div style="clear: both;"><span style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"></span><div style="margin: 0px; padding: 0px; border: 0px; outline: 0px; 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; clear: both;"><span style="margin: 0px; padding: 0px; border: 0px; outline: 0px;">Best regards,</span></div><div style="margin: 0px; padding: 0px; border: 0px; outline: 0px; 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; clear: both;"><span style="margin: 0px; padding: 0px; border: 0px; outline: 0px;">Debo Hao</span></div><div style="margin: 0px; padding: 0px; border: 0px; outline: 0px; 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; clear: both;"><span style="margin: 0px; padding: 0px; border: 0px; outline: 0px;">Beijing Graphene Institute, China</span></div><div ></div><span style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><br ></span></div><blockquote _quote="1" style="margin-right: 0px; margin-top: 0px; margin-bottom: 0px; font-family: Tahoma, Arial, STHeiti, SimSun; font-size: 14px; color: rgb(0, 0, 0);"><div style="clear: both;">------------------------------------------------------------------</div><div style="clear: both;">发件人：Stepan Tsirkin <stepan.tsirkin@ehu.eus></div><div style="clear: both;">发送时间：2025年2月27日(星期四) 19:36</div><div style="clear: both;">收件人："郝德博"<haodb@bgi-graphene.com>; wannier<wannier@lists.quantum-espresso.org></div><div style="clear: both;">抄 送："宋克楠"<songkn@bgi-graphene.com></div><div style="clear: both;">主 题：Re: [Wannier] Error in Symmetry Fitting for Noncollinear QE-Wannier90 Interface: Seeking Solutions(Add details)</div><div style="clear: both;"><br ></div><p style="margin-top: 14px; margin-bottom: 14px;">Dear 郝德博,</p>
<p style="margin-top: 14px; margin-bottom: 14px;">As you can see, the noncolinear calculations are not implemented
in the pw2wannier90 interface. <br >
</p>
<p style="margin-top: 14px; margin-bottom: 14px;">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" target="_blank">https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html</a>
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 style="margin-top: 14px; margin-bottom: 14px;">Stepan Tsirkin.<br >
</p>
<div class="moz-cite-prefix">On 2/27/25 09:56, 郝德博 wrote:<br >
</div>
<div style="margin: 14px 0px;">
<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> 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 class=" __aliyun_node_has_color __aliyun_node_has_bgcolor" 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 class=" __aliyun_node_has_color __aliyun_node_has_bgcolor" 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 class=" __aliyun_node_has_color __aliyun_node_has_bgcolor" 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;">&CONTROL<br >
</span>
<div style="clear: both;"> calculation = 'scf',<br >
</div>
<div style="clear: both;"> nstep = 200,<br >
</div>
<div style="clear: both;"> outdir = './tmp',<br >
</div>
<div style="clear: both;"> prefix = 'Co_gra',<br >
</div>
<div style="clear: both;"> 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;"> degauss = 0.01,<br >
</div>
<div style="clear: both;"> ecutwfc = 90,<br >
</div>
<div style="clear: both;"> occupations = 'smearing',<br >
</div>
<div style="clear: both;"> smearing = 'gaussian',<br >
</div>
<div style="clear: both;"> vdw_corr = 'DFT-D3',<br >
</div>
<div style="clear: both;"> ibrav = 0,<br >
</div>
<div style="clear: both;"> nat = 5,<br >
</div>
<div style="clear: both;"> ntyp = 2,<br >
</div>
<div style="clear: both;"> noncolin = .true.<br >
</div>
<div style="clear: both;"> lspinorb = .true.<br >
</div>
<div style="clear: both;"> starting_magnetization(2) =
0.5<br >
</div>
<div style="clear: both;">/<br >
</div>
<div style="clear: both;">&ELECTRONS<br >
</div>
<div style="clear: both;"> conv_thr = 1d-08,<br >
</div>
<div style="clear: both;"> diagonalization = 'david',<br >
</div>
<div style="clear: both;"> electron_maxstep = 200,<br >
</div>
<div style="clear: both;"> mixing_beta = 0.1,<br >
</div>
<div style="clear: both;"> mixing_mode = 'local-TF',<br >
</div>
<div style="clear: both;">/<br >
</div>
<div style="clear: both;">&IONS<br >
</div>
<div style="clear: both;"> 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;"> C 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
0.6666670000 0.3583310000 0 0 0<br >
</div>
<div style="clear: both;">Co 0.0000000000
0.0000000000 0.4337999152<br >
</div>
<div style="clear: both;">Co 0.3333330000
0.3333330000 0.5099237069<br >
</div>
<div style="clear: both;">C 0.3333330000
0.3333330000 0.5897320136<br >
</div>
<div style="clear: both;">C 0.6666670000
0.6666670000 0.5886310913<br >
</div>
<div style="clear: both;">K_POINTS automatic<br >
</div>
<div style="clear: both;"> 9 9 1 0 0 0<br >
</div>
<div style="clear: both;">CELL_PARAMETERS angstrom<br >
</div>
<div style="clear: both;"> 2.484288 0.000000 0.000000<br >
</div>
<div style="clear: both;"> 1.242144 2.151457 0.000000<br >
</div>
<div ><span > 0.000000 0.000000 26.256826</span></div>
<span class=" __aliyun_node_has_color __aliyun_node_has_bgcolor" 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></div>
<div style="clear: both; font-family: Tahoma, Arial, STHeitiSC-Light, SimSun;"><span >&CONTROL<br >
</span>
<div style="clear: both;"> calculation = 'nscf',<br >
</div>
<div style="clear: both;"> nstep = 200,<br >
</div>
<div style="clear: both;"> outdir = './tmp',<br >
</div>
<div style="clear: both;"> prefix = 'Co_gra',<br >
</div>
<div style="clear: both;"> pseudo_dir =
'/public23/home/a21000450/data/pseudo/rel_NC',<br >
</div>
<div style="clear: both;"> disk_io='low',<br >
</div>
<div style="clear: both;"> wf_collect=.true.<br >
</div>
<div style="clear: both;">/<br >
</div>
<div style="clear: both;">&SYSTEM<br >
</div>
<div style="clear: both;"> degauss = 0.01,<br >
</div>
<div style="clear: both;"> ecutwfc = 90,<br >
</div>
<div style="clear: both;"> occupations = 'smearing',<br >
</div>
<div style="clear: both;"> smearing = 'gaussian',<br >
</div>
<div style="clear: both;"> vdw_corr = 'DFT-D3',<br >
</div>
<div style="clear: both;"> ibrav = 0,<br >
</div>
<div style="clear: both;"> nat = 5,<br >
</div>
<div style="clear: both;"> ntyp = 2,<br >
</div>
<div style="clear: both;"> noncolin = .true.<br >
</div>
<div style="clear: both;"> lspinorb = .true.<br >
</div>
<div style="clear: both;"> starting_magnetization(2) =
0.5<br >
</div>
<div style="clear: both;"> nosym = .true.<br >
</div>
<div style="clear: both;">/<br >
</div>
<div style="clear: both;">&ELECTRONS<br >
</div>
<div style="clear: both;"> conv_thr = 1d-08,<br >
</div>
<div style="clear: both;"> diagonalization = 'david',<br >
</div>
<div style="clear: both;"> electron_maxstep = 200,<br >
</div>
<div style="clear: both;"> mixing_beta = 0.1,<br >
</div>
<div style="clear: both;"> mixing_mode = 'local-TF',<br >
</div>
<div style="clear: both;">/<br >
</div>
<div style="clear: both;">&IONS<br >
</div>
<div style="clear: both;"> 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;"> C 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
0.6666670000 0.3583310000 0 0 0<br >
</div>
<div style="clear: both;">Co 0.0000000000
0.0000000000 0.4337999152<br >
</div>
<div style="clear: both;">Co 0.3333330000
0.3333330000 0.5099237069<br >
</div>
<div style="clear: both;">C 0.3333330000
0.3333330000 0.5897320136<br >
</div>
<div style="clear: both;">C 0.6666670000
0.6666670000 0.5886310913<br >
</div>
<div style="clear: both;">CELL_PARAMETERS angstrom<br >
</div>
<div style="clear: both;"> 2.484288 0.000000 0.000000<br >
</div>
<div style="clear: both;"> 1.242144 2.151457 0.000000<br >
</div>
<div style="clear: both;"> 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;"> 0.00000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.00000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.10000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.20000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.30000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.40000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.50000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.60000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.70000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.80000000 0.90000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.00000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.10000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.20000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.30000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.40000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.50000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.60000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.70000000
0.00000000 1.000000e-02<br >
</div>
<div style="clear: both;"> 0.90000000 0.80000000
0.00000000 1.000000e-02<br >
</div>
<span > 0.90000000 0.90000000 0.00000000 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 class=" __aliyun_node_has_color __aliyun_node_has_bgcolor" 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;"> Error in routine
compute_dmn (1):<br >
</div>
<div style="clear: both;"> 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>
<br >
<pre class="moz-quote-pre">_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a></pre>
</div>
</blockquote><div style="line-height: 20px; clear: both;"><br ></div></div></div>