<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1431011521822_15485">Dear yin li</div><div id="yui_3_16_0_1_1431011521822_15836">mesh of k-point not good</div><div id="yui_3_16_0_1_1431011521822_15835">it maybe better</div><div id="yui_3_16_0_1_1431011521822_14737" class="" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span style="" class="" id="yui_3_16_0_1_1431011521822_16009" lang="EN-US">K_POINTS
automatic </span></div>
<div dir="ltr" id="yui_3_16_0_1_1431011521822_14738" class="" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span style="" class="" id="yui_3_16_0_1_1431011521822_14764" lang="EN-US"> 2 8 10
1 1 1</span></div><div id="yui_3_16_0_1_1431011521822_15422"><span></span></div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Thursday, May 7, 2015 6:07 PM, "liyincumt@gmail.com" <liyincumt@gmail.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv1706394759"><style>#yiv1706394759 body {line-height:1.5;}#yiv1706394759 p {margin-top:0px;margin-bottom:0px;}#yiv1706394759 body {font-family:'Segoe UI';color:rgb(0, 0, 0);line-height:1.5;}</style><div>
<div><span></span>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><a href="" rel="nofollow" name="OLE_LINK10" style="font-size:11pt;line-height:115%;background-color:window;"><span lang="EN-US">Dear
QE developers,</span></a></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">I
am a beginner in first-principle calculation. And thank you for your kind
answer concerning the symmetry in phonon calculation when ibrav=-12.</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">I
am trying to calculate phonon of an amino acid-Argenine. I downloaded the lattice
information from a website and imported those coordinates into the input file
of pw.x. First I run a ‘scf’ calculation
on 7 CPUs using parallel version of pw.x. And I run the ph.x to calculation the
phonons. However, I always got <a href="" rel="nofollow" name="OLE_LINK3"></a><a href="" rel="nofollow" name="OLE_LINK2"></a><a href="" rel="nofollow" name="OLE_LINK1">bad termination </a>(“STOP 1”) of ph.x. After 100
iterations, it seems still not to reach convergence. I have tried to reduce the
mixing_beta in input file of pw.x from 0.7 to 0.3. It didn’t work. Could you
help me to solve this problem? </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">Thank
you very much!</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">Input
for pw.x:</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><a href="" rel="nofollow" name="OLE_LINK6"></a><a href="" rel="nofollow" name="OLE_LINK5"></a><a href="" rel="nofollow" name="OLE_LINK4"><span lang="EN-US">~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</span></a></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">&CONTROL</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> title =
'data_7107445-arginine' ,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> calculation = 'scf' ,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> outdir =
'/home/calc/pwscf_calc' ,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> wfcdir =
'/home/calc/pwscf_calc' ,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> pseudo_dir =
'/home/calc/espresso-5.1.1/pseudo/' ,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> prefix =
'data_7107445-arginine' ,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> /</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> &SYSTEM</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> ibrav = -12,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> celldm(1) = 18.437112,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> celldm(2) = 1.64229,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> celldm(3) = 0.571978,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> celldm(5) = -0.1391731,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> nat = 52,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> ntyp = 4,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> ecutwfc = 40 ,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> ecutrho = 400 , </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> /</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> &ELECTRONS</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> mixing_beta=0.3,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> diagonalization='david',</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> conv_thr=1.0d-8,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> /</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">ATOMIC_SPECIES</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
1.00794 H.pbe-rrkjus.UPF </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
12.01070 C.pbe-rrkjus.UPF </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
14.00670 N.pbe-rrkjus.UPF </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> O
15.99940 O.pbe-rrkjus.UPF </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">ATOMIC_POSITIONS
alat </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> O
0.006300000 0.868200000 -0.013020000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> O
0.227050000 0.848140000 0.009000000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.113660000 0.830180000 0.075430000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
-0.033250000 0.760590000 0.333950000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
-0.054180000 0.815120000 0.399610000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
-0.037610000 0.717490000 0.457260000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.174350000 0.773830000 0.406070000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.106340000 0.762260000 0.263410000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.213720000 0.684400000 0.060870000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.164840000 0.638380000 0.288880000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.137820000 0.678170000 0.157380000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
-0.057580000 0.626040000 0.098650000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
-0.031440000 0.691400000 -0.106990000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.009770000 0.646120000 -0.002820000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.050230000 0.574960000 -0.158890000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.112570000 0.595930000 -0.268380000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.097240000 0.531350000 -0.055010000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
-0.075080000 0.540090000 -0.301670000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
-0.166460000 0.552870000 -0.257220000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
-0.064600000 0.493230000 -0.493500000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
0.058320000 0.475550000 -0.553220000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.142080000 0.497130000 -0.455420000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.065820000 0.440830000 -0.695370000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
-0.177240000 0.464120000 -0.625370000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
-0.268580000 0.477200000 -0.581240000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
-0.169570000 0.429410000 -0.767470000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> O
0.463600000 -0.043890000 0.555130000
</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> O
0.676180000 -0.009900000 0.529510000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.549490000 -0.001970000 0.458450000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
0.351640000 0.045210000 0.173950000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.337800000 -0.009980000 0.098730000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.317190000 0.088270000 0.055990000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.551850000 0.048920000 0.119150000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.499980000 0.058530000 0.254810000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.616920000 0.152610000 0.434850000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.513740000 0.185840000 0.206620000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.523500000 0.147600000 0.345010000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.326790000 0.177670000 0.413310000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.412360000 0.124580000 0.626920000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.417650000 0.169790000 0.510300000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.461390000 0.250030000 0.645100000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.550340000 0.241340000 0.747570000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.470870000 0.294590000 0.528260000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
0.356090000 0.273940000 0.797270000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.266500000 0.245270000 0.778340000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> C
0.384690000 0.331760000 0.966840000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
0.285130000 0.362190000 1.078710000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.189970000 0.342050000 1.036490000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.306350000 0.404930000 1.204040000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> N
0.512780000 0.359050000 1.024210000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.586910000 0.336560000 0.941400000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> H
0.533710000 0.401790000 1.149600000 </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">K_POINTS
automatic </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> 4 1 4
1 1 1</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><a href="" rel="nofollow" name="OLE_LINK9"></a><a href="" rel="nofollow" name="OLE_LINK8"></a><a href="" rel="nofollow" name="OLE_LINK7"><span lang="EN-US">~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</span></a></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">Input
for ph.x:</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">normal
modes for 7107445-arginine</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> &inputph</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> prefix='data_7107445-arginine',</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> epsil=.true.,</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> fildyn='dmat.arginine',</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> tr2_ph=1.0d-14,</span></div>
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<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">0.0
0.0 0.0</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US">~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> </span></div>
<div class="yiv1706394759MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri, sans-serif;"><span lang="EN-US"> </span></div>
</div>
<div><br></div><hr style="width:210px;height:1px;" align="left" color="#b5c4df" size="1">
<div><span><div style="margin:10px;font-family:verdana;font-size:15px;"><span style="color:rgb(0, 0, 0);">Dr. Yin Li <br>Department of Biophysics,Medical School, University of Pecs,<br>No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>Phone: +36-72-535271/35271</span></div></span></div>
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