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<p>Indeed, it seems that there is an error in the read_input.f file
of SRC_hf. <br>
</p>
<p>If SCREENED if TRUE everything is fine, but not when SCREENED is
FALSE, because in this case the program does not read SMU. <br>
</p>
<p>Here I did a simple modification (in red) of read_input.f :</p>
<p>...</p>
<p> read(4,*) screened<br>
if ((screened .neqv. .true.) .and. (screened .neqv.
.false.)) &<br>
stop 'error in case.inhf: screening should be true or
false'<br>
if (screened .eqv. .true.) then<br>
read(4,*) smu<br>
if ((smu .lt. 1d-4) .or. (smu .gt. 5d0)) &<br>
stop 'error in case.inhf: to avoid numerical
instabilities, &<br>
do not use lambda smaller than 0.0001 or larger than 5'<br>
elseif (screened .eqv. .false.) then<br>
<font color="#ff0000"><b> read(4,*) smu</b></font><br>
smu = 0d0<br>
endif</p>
<p>....</p>
<p>It should solve your problem. <br>
</p>
<p>Cheers</p>
<p>Xavier<br>
</p>
<br>
<div class="moz-cite-prefix">Le 07/01/2018 à 11:25, 24h Nhảm a
écrit :<br>
</div>
<blockquote
cite="mid:CAHKHG4JktmtYLkvDN=ytb7jRfQ8mPysOc+Aof=rZYnnofmWkqw@mail.gmail.com"
type="cite">
<div dir="ltr">
<p style="margin:0px 0px
6px;font-family:Helvetica,Arial,sans-serif;color:rgb(29,33,41);font-size:14px">Dear
all,<br>
I am trying to do a full Hybrid calculation for ZnSe. <br>
1. I calculated pbe and save_lapw</p>
<p style="margin:0px 0px
6px;font-family:Helvetica,Arial,sans-serif;color:rgb(29,33,41);font-size:14px">2.
i executed init_hf_lapw</p>
<div class="gmail-text_exposed_show"
style="display:inline;font-family:Helvetica,Arial,sans-serif;color:rgb(29,33,41);font-size:14px">
<p style="margin:0px 0px 6px;font-family:inherit">3. I got
nband from scf file (:BAN)<br>
:BAN00018: 18 -0.234925 -0.215645 1.00000000<br>
:BAN00019: 19 -0.217062 -0.211819 1.00000000<br>
:BAN00020: 20 -0.215708 -0.210135 1.00000000<br>
:BAN00021: 21 -0.213675 -0.201748 1.00000000<br>
:BAN00022: 22 -0.213675 -0.191175 1.00000000<br>
:BAN00023: 23 -0.135689 0.023997 1.00000000<br>
:BAN00024: 24 -0.127789 0.179782 1.00000000<br>
:BAN00025: 25 0.008400 0.210094 1.00000000<br>
:BAN00026: 26 0.025266 0.244240 1.00000000<br>
:BAN00027: 27 0.091871 0.244240 1.00000000<br>
:BAN00028: 28 0.128341 0.246515 1.00000000<br>
:BAN00029: 29 0.350172 0.576997 0.00000000<br>
:BAN00030: 30 0.409942 0.595638 0.00000000<br>
:BAN00031: 31 0.583334 0.700133 0.00000000<br>
:BAN00032: 32 0.583334 0.732585 0.00000000<br>
:BAN00033: 33 0.672046 0.873424 0.00000000<br>
Energy to separate low and high energystates: -0.29268</p>
<p style="margin:6px 0px;font-family:inherit">:NOE : NUMBER OF
ELECTRONS = 56.000</p>
<p style="margin:6px 0px;font-family:inherit">:FER : F E R M I
- ENERGY(TETRAH.M.<span class="gmail-_47e3 gmail-_5mfr"
title="frown emoticon"
style="line-height:0;vertical-align:middle;margin:0px
1px;font-family:inherit"><img moz-do-not-send="true"
class="gmail-img"
src="https://static.xx.fbcdn.net/images/emoji.php/v9/f24/1.5/16/1f641.png"
alt="" style="border: 0px; vertical-align: -3px;"
width="16" height="16"><span class="gmail-_7oe"
style="display:inline-block;font-size:0px;width:0px;font-family:inherit">)=</span></span> 0.2465154254<br>
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5</p>
<p style="margin:6px 0px;font-family:inherit">nband should be
at least equal to the number of <br>
(partially) occupied bands plus one. So i choose nband =34</p>
<p style="margin:6px 0px;font-family:inherit">4. i increase
the EMAX from 1.5 to 6.0 in case.in1</p>
<p style="margin:6px 0px;font-family:inherit">K-VECTORS FROM
UNIT:4 -9.0 6.0 117 emin / de (emax=Ef+de) / nband</p>
<p style="margin:6px 0px;font-family:inherit">5. In case.inc
the print switch has to be ”1” for all atoms such that the
core orbitals are printed</p>
<p style="margin:6px 0px;font-family:inherit">7 0.00 1 NUMBER
OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>
1,-1,2 ( N,KAPPA,OCCUP)<br>
2,-1,2 ( N,KAPPA,OCCUP)<br>
2, 1,2 ( N,KAPPA,OCCUP)<br>
2,-2,4 ( N,KAPPA,OCCUP)<br>
3,-1,2 ( N,KAPPA,OCCUP)<br>
3, 1,2 ( N,KAPPA,OCCUP)<br>
3,-2,4 ( N,KAPPA,OCCUP)<br>
7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>
1,-1,2 ( N,KAPPA,OCCUP)<br>
2,-1,2 ( N,KAPPA,OCCUP)<br>
2, 1,2 ( N,KAPPA,OCCUP)<br>
2,-2,4 ( N,KAPPA,OCCUP)<br>
3,-1,2 ( N,KAPPA,OCCUP)<br>
3, 1,2 ( N,KAPPA,OCCUP)<br>
3,-2,4 ( N,KAPPA,OCCUP)<br>
0</p>
<p style="margin:6px 0px;font-family:inherit">6. My file .inhf
for PBE0</p>
<p style="margin:6px 0px;font-family:inherit">0.25 alpha<br>
F screened (T) or unscreened (F)<br>
0.165 lambda<br>
34 nband<br>
6 gmax<br>
3 lmaxe<br>
3 lmaxv<br>
1d-3 tolu</p>
<p style="margin:6px 0px;font-family:inherit">8. runsp_lapw
-hf and i got error "error in case.inhf: nband should be an
integer"</p>
<p style="margin:6px 0px;font-family:inherit">Please help me.
I don't know where i make mistake. Maybe nband.</p>
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