<div>Dear QE experts,</div><div><br></div><div>I am studying mixed H2O/OH phase on close packed metal surfaces using QE 6.4.1. To my suprise, however, the calculated vibrational frequencies for the adsorbates are substantially different for the mixed H2O/OH phase on Ag(111) and Au(111) </div><div><br></div><div>For the latter (on Au(111)), I obtained</div><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 46 -
46) =<span style="mso-spacerun:yes"> </span>48.0<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 47 -
47) =<span style="mso-spacerun:yes"> </span>120.8<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 48 -
48) =<span style="mso-spacerun:yes"> </span>145.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 49 -
49) =<span style="mso-spacerun:yes"> </span>197.5<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 50 -
50) =<span style="mso-spacerun:yes"> </span>280.7<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 51 -
51) =<span style="mso-spacerun:yes"> </span>369.2<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 52 -
52) =<span style="mso-spacerun:yes"> </span>575.0<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 53 -
53) =<span style="mso-spacerun:yes"> </span>869.7<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 54 -
54) =<span style="mso-spacerun:yes"> </span>873.8<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 55 -
55) =<span style="mso-spacerun:yes"> </span>926.4<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 56 -
56) =<span style="mso-spacerun:yes"> </span>1011.7<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 57 -
57) =<span style="mso-spacerun:yes"> </span>1537.5<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 58 -
58) =<span style="mso-spacerun:yes"> </span>3025.7<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 59 -
59) =<span style="mso-spacerun:yes"> </span>3055.8<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><div>
</div><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 60 -
60) =<span style="mso-spacerun:yes"> </span>3566.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><br></span></p><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><font color="#0000ff" face="Times New Roman"><b>Obviously, one OH stretching frequency of the adsorbed water is missing. Does anybody know why is this ?</b></font></span></p><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><b><font color="rgb(0,0,255)" face="Times New Roman"><br></font></b></span></p></span><div>
<b></b><i></i><u></u><sub></sub><sup></sup><strike></strike>For the former (on Ag(111)), I got </div><div>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 46 -
46) =<span style="mso-spacerun:yes"> </span>47.8<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 47 -
47) =<span style="mso-spacerun:yes"> </span>49.8<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 48 -
48) =<span style="mso-spacerun:yes"> </span>54.3<span style="mso-spacerun:yes"> </span>[cm-1] <span style="mso-spacerun:yes"> </span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 49 -
49) =<span style="mso-spacerun:yes"> </span>80.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 50 -
50) =<span style="mso-spacerun:yes"> </span>84.7<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 51 -
51) =<span style="mso-spacerun:yes"> </span>99.0<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 52 -
52) =<span style="mso-spacerun:yes"> </span>111.2<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 53 -
53) =<span style="mso-spacerun:yes"> </span>117.9<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 54 -
54) =<span style="mso-spacerun:yes"> </span>187.9<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 55 -
55) =<span style="mso-spacerun:yes"> </span>849.4<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 56 -
56) =<span style="mso-spacerun:yes"> </span>1005.9<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 57 -
57) =<span style="mso-spacerun:yes"> </span>1572.9<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 58 -
58) =<span style="mso-spacerun:yes"> </span>2824.8<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 59 -
59) =<span style="mso-spacerun:yes"> </span>3670.5<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><span style="mso-spacerun:yes"> </span>freq ( 60 -
60) =<span style="mso-spacerun:yes"> </span>3782.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><br></span></p><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><span lang="EN-US" style="font-size:11.0pt;font-family:
宋体;mso-hansi-font-family:等线;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
宋体;mso-font-kerning:0pt"><font color="#0000ff" face="Times New Roman"><b>Why the two surfaces differ so much regarding the adsrobate frequencies ?</b></font></span></p><p align="left" style="margin: 0cm 0cm 0pt; text-align: left; -ms-text-autospace:;"><font color="#0000ff" face="Times New Roman"><b><br></b></font></p></div><div>Ag111.SCF input</div><div><br></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = 'sym' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 0,<br> celldm(1) = 9.456004324,<br> nat = 20,<br> ntyp = 3,<br> ecutwfc = 49 ,<br> ecutrho = 411 ,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'methfessel-paxton' ,<br> vdw_corr = 'DFT-D',<br> /<br> &ELECTRONS<br> mixing_beta = 0.3 ,<br> diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS alat <br> 0.866025404 0.500000000 0.000000000 <br> 0.866025404 -0.500000000 0.000000000 <br> 0.000000000 0.000000000 5.400000000 <br>ATOMIC_SPECIES<br> Ag 107.8682 Ag.pbe-n-kjpaw_psl.1.0.0.UPF <br> O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF <br> H 1.00800 H.pbe-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom <br>O 5.986597700 0.051902808 11.800640138<br>H 6.530086903 0.896034963 11.935550794<br>H 6.519207423 -0.788895855 11.940829013<br>O 2.800029893 0.013830142 11.748050047<br>H 3.756125095 0.022425916 11.956803063<br>Ag -0.454154628 0.136836718 9.568098196<br>Ag 5.307442766 0.123896111 9.577760992<br>Ag 2.445911493 0.129358587 9.587754292<br>Ag 2.920157088 1.499919274 7.139192063<br>Ag 1.485120252 -0.981971793 7.160426239<br>Ag 4.380244685 -0.987689704 7.134282475<br>Ag 2.889028971 -1.667975200 4.717759990 0 0 0<br>Ag 4.333537867 0.833997281 4.717759990 0 0 0<br>Ag 5.778055146 -1.667970358 4.717759990 0 0 0<br>Ag 0.000000000 0.000000000 2.358879995 0 0 0<br>Ag 5.778052352 0.000009682 2.358879995 0 0 0<br>Ag 2.889026176 0.000004841 2.358879995 0 0 0<br>Ag 2.889023381 1.667984881 0.000000000 0 0 0<br>Ag 1.444514485 -0.833987600 0.000000000 0 0 0<br>Ag 4.333540661 -0.833982759 0.000000000 0 0 0 <br>K_POINTS automatic <br> 4 4 1 0 0 0 </div><div><br></div><div>phonons at Gamma<br> &inputph<br> tr2_ph=1.0d-14,<br> prefix='sym',<br> alpha_mix=0.1,<br> fildyn='phG.dyn',<br> amass(3)=107.8682,<br> amass(1)=15.999,<br> amass(2)=1.0079,<br> outdir='./'<br> nat_todo=5,<br> /<br>0.0 0.0 0.0<br>1 2 3 4 5<br></div><div><br></div><div><br></div><div><div>Au111.SCF input</div><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = 'sym' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 0,<br> celldm(1) = 9.438996782,<br> nat = 20,<br> ntyp = 3,<br> ecutwfc = 49 ,<br> ecutrho = 411 ,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'methfessel-paxton' ,<br> vdw_corr = 'DFT-D',<br> /<br> &ELECTRONS<br> mixing_beta = 0.3 ,<br> diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS alat <br> 0.866025404 0.500000000 0.000000000 <br> 0.866025404 -0.500000000 0.000000000 <br> 0.000000000 0.000000000 5.400000000 <br>ATOMIC_SPECIES<br> Au 196.966 Au.pbe-n-kjpaw_psl.1.0.0.UPF <br> O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF <br> H 1.00800 H.pbe-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom <br>O 5.912480742 0.009178221 11.632181430<br>H 6.464419524 0.843711872 11.746544250<br>H 6.463965595 -0.824906263 11.746208129<br>O 2.776101640 0.006280334 11.529141825<br>H 3.735828757 0.004486229 11.732591760<br>Au -0.212193475 0.013514349 9.300103694<br>Au 5.522293374 0.005423066 9.291997619<br>Au 2.653858209 0.011159754 9.350961280<br>Au 2.820570847 1.652453082 6.986020697<br>Au 1.396774134 -0.827316157 6.994544598<br>Au 4.265011175 -0.828154887 6.977373986<br>Au 2.883796376 -1.664954171 4.709215206 0 0 0<br>Au 4.325688984 0.832486750 4.709215206 0 0 0<br>Au 5.767589961 -1.664949338 4.709215206 0 0 0<br>Au 0.000000000 0.000000000 2.354607603 0 0 0<br>Au 5.767587172 0.000009664 2.354607603 0 0 0<br>Au 2.883793585 0.000004832 2.354607603 0 0 0<br>Au 2.883790796 1.664963835 0.000000000 0 0 0<br>Au 1.441898188 -0.832477085 0.000000000 0 0 0<br>Au 4.325691773 -0.832472253 0.000000000 0 0 0<br>K_POINTS automatic <br> 4 4 1 0 0 0 </div><div><br></div><div>phonons at Gamma<br> &inputph<br> tr2_ph=1.0d-14,<br> prefix='sym',<br> alpha_mix=0.1,<br> fildyn='phG.dyn',<br> amass(1)=196.966,<br> amass(2)=15.999,<br> amass(3)=1.0079,<br> outdir='./'<br> nat_todo=5,<br> /<br>0.0 0.0 0.0<br>1 2 3 4 5<br><br></div><div><div style="color:#909090;font-family:Arial Narrow;font-size:12px">------------------</div><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align: left; text-transform: none; line-height: 21px; text-indent: 0px; letter-spacing: normal; font-variant: normal; text-decoration: none; word-spacing: 0px; display: inline !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div>
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