<div dir="ltr"><div>Thank you for your help Paolo. Have a nice day!<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><p style="margin:0cm;margin-bottom:.0001pt"><span style="color:rgb(0,0,255)"><span style="font-size:10pt;font-family:"Arial","sans-serif"">Juliana de O. Mendes</span></span></p><p style="margin:0cm 0cm 0.0001pt"><span style="color:rgb(0,0,255)">Postdoctoral in Chemistry<br></span></p><p style="margin:0cm;margin-bottom:.0001pt"><span style="color:rgb(0,0,255)">Physical Chemistry Department<span>
</span></span></p><div><span style="color:rgb(0,0,255)">Chemistry Institute</span></div>
<div><span style="color:rgb(0,0,255)">Federal University of Rio de Janeiro</span></div>
<div><span style="color:rgb(0,0,255)">Cidade Universitária, CT Bloco A sala 412</span></div>
<div><span style="color:rgb(0,0,255)">Rio de Janeiro, RJ 21949-900</span></div>
<div><span style="color:rgb(0,0,255)">Brazil</span></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">2015-09-24 7:00 GMT-03:00 <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: ibrav = 13 monoclinic-base-centered unique axis<br>
(Andrea Dal Corso)<br>
2. error in charge density difference (chden.f90) (Juliana Mendes)<br>
3. Re: error in charge density difference (chden.f90)<br>
(Paolo Giannozzi)<br>
4. Re: Problem in average.x (Huang, Xu)<br>
5. Temperature effect on band gap (reza vatan)<br>
6. tetragonal lamno3 (Jaret Qi)<br>
7. Monolayer MoS2 band Structure (Cameron Foss)<br>
8. Re: Temperature effect on band gap (Lorenzo Paulatto)<br>
9. Mean internal potential for e-microscopy<br>
(Cristian Degli Esposti Boschi)<br>
10. Re: Monolayer MoS2 band Structure (Thomas Brumme)<br>
11. Re: Monolayer MoS2 band Structure (Giovanni Cantele)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 23 Sep 2015 13:57:28 +0200<br>
From: Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br>
Subject: Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique<br>
axis<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:1443009448.14190.7.camel@ulisse.cm.sissa.it">1443009448.14190.7.camel@ulisse.cm.sissa.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
In recent versions of QE<br>
<br>
ibrav=-13<br>
<br>
is allowed for b-unique base centered monoclinic.<br>
<br>
HTH,<br>
<br>
Andrea<br>
<br>
On Wed, 2015-09-23 at 11:17 +0200, Ludwig, Stephan wrote:<br>
> Hello,<br>
><br>
> ?<br>
><br>
> I want to work on a salt with space group monoclinic-base centered. This means ibrav=13 in th input file.<br>
><br>
> For simple monoclinic lattices there are two distinct possibilties to choose the unique axis (ibrav=12 or -12).<br>
><br>
> Ibrav=13 obviously chooses the c-axis to be the unique one.<br>
><br>
> Is there a possibility to choose the b-axis to be unique?<br>
><br>
><br>
><br>
> Thanks and regards<br>
><br>
><br>
><br>
> Stephan<br>
><br>
> ?<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Wed, 23 Sep 2015 09:38:36 -0300<br>
From: Juliana Mendes <<a href="mailto:mendesjuliana.juli@gmail.com">mendesjuliana.juli@gmail.com</a>><br>
Subject: [Pw_forum] error in charge density difference (chden.f90)<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAGJDPkr5Uzygux7M4FjDRJcED6DeDhB_0UtO8ZPDhJh2MsSCDg@mail.gmail.com">CAGJDPkr5Uzygux7M4FjDRJcED6DeDhB_0UtO8ZPDhJh2MsSCDg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Pwscf users,<br>
<br>
I am trying to do a charge density difference plot of my system (an organic<br>
molecule adsorbed on iron (001)), but I'm finding the following problem<br>
when I run the pp.x code.<br>
<br>
<br>
Currently Loaded Modulefiles:<br>
1) softwares/intel/11.0/schrodinger/2012-04<br>
2) compiladores/intel/2011<br>
3) bibliotecas/intel/2011/openmpi/1.4.5<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line<br>
Source<br>
pp.x 00000000008A56F4 Unknown Unknown Unknown<br>
pp.x 00000000008A02C2 Unknown Unknown Unknown<br>
pp.x 000000000084A766 Unknown Unknown Unknown<br>
pp.x 00000000008499D7 Unknown Unknown Unknown<br>
pp.x 0000000000761932 plot_io_ 84<br>
plot_io.f90<br>
pp.x 0000000000433D35 chdens_ 258<br>
chdens.f90<br>
pp.x 000000000043233B MAIN__ 44<br>
postproc.f90<br>
pp.x 0000000000431B5C Unknown Unknown Unknown<br>
libc.so.6 000000356B41D994 Unknown Unknown Unknown<br>
pp.x 0000000000431A69 Unknown Unknown Unknown<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line<br>
Source<br>
pp.x 00000000008A56F4 Unknown Unknown Unknown<br>
pp.x 00000000008A02C2 Unknown Unknown Unknown<br>
pp.x 000000000084A766 Unknown Unknown Unknown<br>
pp.x 00000000008499D7 Unknown Unknown Unknown<br>
pp.x 0000000000761932 plot_io_ 84<br>
plot_io.f90<br>
pp.x 0000000000433D35 chdens_ 258<br>
chdens.f90<br>
pp.x 000000000043233B MAIN__ 44<br>
postproc.f90<br>
pp.x 0000000000431B5C Unknown Unknown Unknown<br>
libc.so.6 000000356B41D994 Unknown Unknown Unknown<br>
pp.x 0000000000431A69 Unknown Unknown Unknown<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line<br>
Source<br>
pp.x 00000000008A56F4 Unknown Unknown Unknown<br>
pp.x 00000000008A02C2 Unknown Unknown Unknown<br>
pp.x 000000000084A766 Unknown Unknown Unknown<br>
pp.x 00000000008499D7 Unknown Unknown Unknown<br>
pp.x 0000000000761932 plot_io_ 84<br>
plot_io.f90<br>
pp.x 0000000000433D35 chdens_ 258<br>
chdens.f90<br>
pp.x 000000000043233B MAIN__ 44<br>
postproc.f90<br>
pp.x 0000000000431B5C Unknown Unknown Unknown<br>
libc.so.6 000000356B41D994 Unknown Unknown Unknown<br>
pp.x 0000000000431A69 Unknown Unknown Unknown<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line<br>
Source<br>
pp.x 00000000008A56F4 Unknown Unknown Unknown<br>
pp.x 00000000008A02C2 Unknown Unknown Unknown<br>
pp.x 000000000084A766 Unknown Unknown Unknown<br>
pp.x 00000000008499D7 Unknown Unknown Unknown<br>
pp.x 0000000000761932 plot_io_ 84<br>
plot_io.f90<br>
pp.x 0000000000433D35 chdens_ 258<br>
chdens.f90<br>
pp.x 000000000043233B MAIN__ 44<br>
postproc.f90<br>
pp.x 0000000000431B5C Unknown Unknown Unknown<br>
libc.so.6 000000356B41D994 Unknown Unknown Unknown<br>
pp.x 0000000000431A69 Unknown Unknown Unknown<br>
--------------------------------------------------------------------------<br>
mpirun has exited due to process rank 0 with PID 5390 on<br>
node compute-3-1.local exiting without calling "finalize". This may<br>
have caused other processes in the application to be<br>
terminated by signals sent by mpirun (as reported here).<br>
--------------------------------------------------------------------------<br>
<br>
I am working with 4 processors (all calculations) and my version of quantum<br>
espresso is 5.0. I tried in different machines to check if the problem was<br>
in my machine, but I still have the same problem.<br>
I don't know if the problem is in my machines, in the QE version or if it<br>
is a compilation problem.<br>
<br>
Below is attached my input:<br>
<br>
&inputpp<br>
/<br>
&plot<br>
nfile=3<br>
filepp(1)='imidza.perp.hollow.mag141.charge', weight(1)=1.0<br>
filepp(2)='sup63.opt.mag141.charge', weight(2)=-1.0<br>
filepp(3)='imidza.perp.hollow.charge', weight(3)=-1.0<br>
iflag=3<br>
output_format=5<br>
fileout='sup.imidza.cdd.xsf'<br>
/<br>
<br>
*Does anyone have an idea of what is happening? *<br>
<br>
Thanks in advance for the help!<br>
<br>
Regards,<br>
<br>
Juliana Mendes.<br>
<br>
<br>
--<br>
<br>
Juliana de O. Mendes<br>
<br>
Postdoctoral in Chemistry<br>
<br>
Physical Chemistry Department<br>
Chemistry Institute<br>
Federal University of Rio de Janeiro<br>
Cidade Universit?ria, CT Bloco A sala 412<br>
Rio de Janeiro, RJ 21949-900<br>
Brazil<br>
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<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Wed, 23 Sep 2015 15:15:06 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] error in charge density difference (chden.f90)<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAPMgbCuVk9HK62OENxoT5-mLTRGgh2DoGFH=<a href="mailto:E-LMtriD-dLdKA@mail.gmail.com">E-LMtriD-dLdKA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
The segmentation violation happens at line 84 of flib/plot_io.f90, which<br>
should be this one:<br>
read (iunplot, * ) (plot (ir), ir = 1, nr1x * nr2x * nr3)<br>
Likely it is an out-of-bound error. Use pp.x in serial execution,<br>
especially whne you produce files containing intermediate results (I think<br>
the code crashes when reading one of those)<br>
<br>
Paolo<br>
<br>
On Wed, Sep 23, 2015 at 2:38 PM, Juliana Mendes <<br>
<a href="mailto:mendesjuliana.juli@gmail.com">mendesjuliana.juli@gmail.com</a>> wrote:<br>
<br>
> Dear Pwscf users,<br>
><br>
> I am trying to do a charge density difference plot of my system (an<br>
> organic molecule adsorbed on iron (001)), but I'm finding the following<br>
> problem when I run the pp.x code.<br>
><br>
><br>
> Currently Loaded Modulefiles:<br>
> 1) softwares/intel/11.0/schrodinger/2012-04<br>
> 2) compiladores/intel/2011<br>
> 3) bibliotecas/intel/2011/openmpi/1.4.5<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line<br>
> Source<br>
> pp.x 00000000008A56F4 Unknown Unknown Unknown<br>
> pp.x 00000000008A02C2 Unknown Unknown Unknown<br>
> pp.x 000000000084A766 Unknown Unknown Unknown<br>
> pp.x 00000000008499D7 Unknown Unknown Unknown<br>
> pp.x 0000000000761932 plot_io_ 84<br>
> plot_io.f90<br>
> pp.x 0000000000433D35 chdens_ 258<br>
> chdens.f90<br>
> pp.x 000000000043233B MAIN__ 44<br>
> postproc.f90<br>
> pp.x 0000000000431B5C Unknown Unknown Unknown<br>
> libc.so.6 000000356B41D994 Unknown Unknown Unknown<br>
> pp.x 0000000000431A69 Unknown Unknown Unknown<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line<br>
> Source<br>
> pp.x 00000000008A56F4 Unknown Unknown Unknown<br>
> pp.x 00000000008A02C2 Unknown Unknown Unknown<br>
> pp.x 000000000084A766 Unknown Unknown Unknown<br>
> pp.x 00000000008499D7 Unknown Unknown Unknown<br>
> pp.x 0000000000761932 plot_io_ 84<br>
> plot_io.f90<br>
> pp.x 0000000000433D35 chdens_ 258<br>
> chdens.f90<br>
> pp.x 000000000043233B MAIN__ 44<br>
> postproc.f90<br>
> pp.x 0000000000431B5C Unknown Unknown Unknown<br>
> libc.so.6 000000356B41D994 Unknown Unknown Unknown<br>
> pp.x 0000000000431A69 Unknown Unknown Unknown<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line<br>
> Source<br>
> pp.x 00000000008A56F4 Unknown Unknown Unknown<br>
> pp.x 00000000008A02C2 Unknown Unknown Unknown<br>
> pp.x 000000000084A766 Unknown Unknown Unknown<br>
> pp.x 00000000008499D7 Unknown Unknown Unknown<br>
> pp.x 0000000000761932 plot_io_ 84<br>
> plot_io.f90<br>
> pp.x 0000000000433D35 chdens_ 258<br>
> chdens.f90<br>
> pp.x 000000000043233B MAIN__ 44<br>
> postproc.f90<br>
> pp.x 0000000000431B5C Unknown Unknown Unknown<br>
> libc.so.6 000000356B41D994 Unknown Unknown Unknown<br>
> pp.x 0000000000431A69 Unknown Unknown Unknown<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line<br>
> Source<br>
> pp.x 00000000008A56F4 Unknown Unknown Unknown<br>
> pp.x 00000000008A02C2 Unknown Unknown Unknown<br>
> pp.x 000000000084A766 Unknown Unknown Unknown<br>
> pp.x 00000000008499D7 Unknown Unknown Unknown<br>
> pp.x 0000000000761932 plot_io_ 84<br>
> plot_io.f90<br>
> pp.x 0000000000433D35 chdens_ 258<br>
> chdens.f90<br>
> pp.x 000000000043233B MAIN__ 44<br>
> postproc.f90<br>
> pp.x 0000000000431B5C Unknown Unknown Unknown<br>
> libc.so.6 000000356B41D994 Unknown Unknown Unknown<br>
> pp.x 0000000000431A69 Unknown Unknown Unknown<br>
> --------------------------------------------------------------------------<br>
> mpirun has exited due to process rank 0 with PID 5390 on<br>
> node compute-3-1.local exiting without calling "finalize". This may<br>
> have caused other processes in the application to be<br>
> terminated by signals sent by mpirun (as reported here).<br>
> --------------------------------------------------------------------------<br>
><br>
> I am working with 4 processors (all calculations) and my version of<br>
> quantum espresso is 5.0. I tried in different machines to check if the<br>
> problem was in my machine, but I still have the same problem.<br>
> I don't know if the problem is in my machines, in the QE version or if it<br>
> is a compilation problem.<br>
><br>
> Below is attached my input:<br>
><br>
> &inputpp<br>
> /<br>
> &plot<br>
> nfile=3<br>
> filepp(1)='imidza.perp.hollow.mag141.charge', weight(1)=1.0<br>
> filepp(2)='sup63.opt.mag141.charge', weight(2)=-1.0<br>
> filepp(3)='imidza.perp.hollow.charge', weight(3)=-1.0<br>
> iflag=3<br>
> output_format=5<br>
> fileout='sup.imidza.cdd.xsf'<br>
> /<br>
><br>
> *Does anyone have an idea of what is happening? *<br>
><br>
> Thanks in advance for the help!<br>
><br>
> Regards,<br>
><br>
> Juliana Mendes.<br>
><br>
><br>
> --<br>
><br>
> Juliana de O. Mendes<br>
><br>
> Postdoctoral in Chemistry<br>
><br>
> Physical Chemistry Department<br>
> Chemistry Institute<br>
> Federal University of Rio de Janeiro<br>
> Cidade Universit?ria, CT Bloco A sala 412<br>
> Rio de Janeiro, RJ 21949-900<br>
> Brazil<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
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<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 23 Sep 2015 15:45:40 +0000<br>
From: "Huang, Xu" <<a href="mailto:xu-huang@uiowa.edu">xu-huang@uiowa.edu</a>><br>
Subject: Re: [Pw_forum] Problem in average.x<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AB771766B61B1E41A254D6940336D4FC7B0DF13F@ITSNT439.iowa.uiowa.edu">AB771766B61B1E41A254D6940336D4FC7B0DF13F@ITSNT439.iowa.uiowa.edu</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
I changed the ppn down to 1 and restart the last part. It's successful and finished just in a few seconds. Thank you very much!<br>
<br>
Xu Huang<br>
________________________________<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>] on behalf of Giovanni Cantele [<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>]<br>
Sent: Wednesday, September 23, 2015 2:45 AM<br>
To: PWSCF Forum<br>
Subject: Re: [Pw_forum] Problem in average.x<br>
<br>
Try to relaunch it on just one processor, usually it is very fast and it does not require parallelization.<br>
<br>
Giovanni<br>
<br>
<br>
On 23 Sep 2015, at 00:06, Huang, Xu <<a href="mailto:xu-huang@uiowa.edu">xu-huang@uiowa.edu</a><mailto:<a href="mailto:xu-huang@uiowa.edu">xu-huang@uiowa.edu</a>>> wrote:<br>
<br>
Dear all,<br>
<br>
I'm using QE to plot the layer-averaged potential for hematite (Fe2O3) surface slabs. I did scf (pw.x) first, then got the potential (pp.x), and finally tried to make layer-averaged potential (average.x) along surface normal. The first 2 steps were successful and finished in ~10 minutes. But in the last step, the output file of average.x just stopped at the beginning for several days without any new update like this:<br>
----------------------<br>
Program AVERAGE v.5.1.1 starts on 20Sep2015 at 16:58:27<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a><<a href="http://www.quantum-espresso.org/" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/</a>>",<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 16 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 16<br>
Reading header from file Fe2O3.potential<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
Info: using nr1s, nr2s, nr3s values from input<br>
----------------------<br>
<br>
And currently the all the files in the working directory are:<br>
2779 Sep 20 16:48 QEneonscript_pot_avg<br>
2 Sep 20 16:49 results<br>
2150 Sep 20 16:49 <a href="http://Fe2O3.scf.in" rel="noreferrer" target="_blank">Fe2O3.scf.in</a><br>
19 Sep 20 16:58 temp<br>
127237 Sep 20 16:58 Fe2O3.scf.out<br>
138 Sep 20 16:58 <a href="http://Fe2O3.pp.in" rel="noreferrer" target="_blank">Fe2O3.pp.in</a><br>
16051771 Sep 20 16:58 Fe2O3.potential<br>
2263 Sep 20 16:58 Fe2O3.pp.out<br>
39 Sep 20 16:58 <a href="http://Fe2O3.avg.in" rel="noreferrer" target="_blank">Fe2O3.avg.in</a><br>
696 Sep 20 16:59 Fe2O3.avg.out<br>
<br>
I'm very confused about it. I don't know if I missed anything in the script for the last step. Here I added the entire run script (QEneonscript_pot_avg) of this calculation with all 3 steps below. Thank you very much for helping me with this!<br>
<br>
Regards,<br>
Xu Huang<br>
<br>
Below is the QEneonscript_pot_avg file:<br>
-----------------------------------------------------------<br>
#!/bin/bash<br>
#$ -S /bin/bash<br>
#$ -N uhv_pot<br>
#$ -cwd<br>
#$ -q UI<br>
#$ -l std_mem<br>
#$ -pe 16cpn 16<br>
<br>
module load espresso/5.1.1<br>
BIN_DIR=/opt/quantum-espresso/5.1.1/<br>
<br>
temp=$PWD/temp<br>
mkdir -p $temp<br>
<br>
results=$PWD/results<br>
mkdir -p $results<br>
<br>
cat > <a href="http://Fe2O3.scf.in" rel="noreferrer" target="_blank">Fe2O3.scf.in</a> <<EOF<br>
&CONTROL<br>
calculation = 'scf',<br>
pseudo_dir = '/Users/xhuang3/pwf/',<br>
outdir='$temp/',<br>
prefix = 'Fe2O3',<br>
/<br>
&SYSTEM<br>
ibrav = 4,<br>
celldm(1) = <a href="tel:9.536271655" value="+559536271655">9.536271655</a>,<br>
celldm(3) = 6.000000000,<br>
nat = 30,<br>
ntyp = 3,<br>
ecutwfc = 35,<br>
ecutrho = 280,<br>
occupations = 'smearing',<br>
smearing = 'mp',<br>
degauss = 0.02,<br>
nspin = 2,<br>
starting_magnetization(1) = 0.5,<br>
starting_magnetization(2) = -0.5,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.4,<br>
conv_thr = 1.0d-6,<br>
/<br>
ATOMIC_SPECIES<br>
Fe1 1.0 Fe.pbe-nd-rrkjus.UPF<br>
Fe2 1.0 Fe.pbe-nd-rrkjus.UPF<br>
O 1.0 O.pbe-rrkjus.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Fe1 0.333333330 0.333333330 0.019799034<br>
Fe2 0.666666670 0.000000000 0.060629428<br>
Fe2 0.000000000 0.666666670 0.075292861<br>
Fe1 0.333333330 0.333333330 0.135189943<br>
Fe1 0.666666670 0.000000000 0.155817104<br>
Fe2 0.000000000 0.666666670 0.210485936<br>
Fe2 0.333333330 0.333333330 0.232350369<br>
Fe1 0.666666670 0.000000000 0.287045648<br>
Fe1 0.000000000 0.666666670 0.307656149<br>
Fe2 0.333333330 0.333333330 0.367558597<br>
Fe2 0.666666670 0.000000000 0.382170005<br>
Fe1 0.000000000 0.666666670 0.423088504<br>
O -0.008926107 -0.020983988 0.031308650<br>
O 0.321275458 0.675592765 0.031308650<br>
O 0.687650647 0.345391225 0.031308650<br>
O -0.021172740 0.313345511 0.106625540<br>
O 0.667851616 0.687839421 0.106625540<br>
O 0.353321125 -0.001184934 0.106625540<br>
O 0.024534827 0.024970890 0.183306362<br>
O 0.333769369 0.642131830 0.183306362<br>
O 0.641695804 0.332897279 0.183306362<br>
O -0.000469120 0.357826954 0.259526509<br>
O 0.691629403 0.667135802 0.259526509<br>
O 0.308839717 -0.024962756 0.259526509<br>
O -0.019998485 0.001310105 0.336192461<br>
O 0.354641930 0.686665178 0.336192461<br>
O 0.665356554 0.312024717 0.336192461<br>
O 0.012004812 0.324454789 0.411508891<br>
O 0.645783306 0.654661835 0.411508891<br>
O 0.342211883 0.020883376 0.411508891<br>
K_POINTS (automatic)<br>
4 4 1 1 1 1<br>
EOF<br>
<br>
mpirun -n 16 $BIN_DIR/pw.x < <a href="http://Fe2O3.scf.in" rel="noreferrer" target="_blank">Fe2O3.scf.in</a> > Fe2O3.scf.out<br>
<br>
cat > <a href="http://Fe2O3.pp.in" rel="noreferrer" target="_blank">Fe2O3.pp.in</a> <<EOF<br>
&inputpp<br>
prefix = 'Fe2O3'<br>
outdir='$temp/',<br>
filplot = 'Fe2O3.potential'<br>
plot_num = 1<br>
/<br>
EOF<br>
<br>
mpirun -n 16 $BIN_DIR/pp.x < <a href="http://Fe2O3.pp.in" rel="noreferrer" target="_blank">Fe2O3.pp.in</a> > Fe2O3.pp.out<br>
<br>
### average calculation<br>
cat > <a href="http://Fe2O3.avg.in" rel="noreferrer" target="_blank">Fe2O3.avg.in</a> <<EOF<br>
1<br>
Fe2O3.potential<br>
1.0d0<br>
480<br>
3<br>
4.000000<br>
EOF<br>
<br>
mpirun -n 16 $BIN_DIR/average.x < <a href="http://Fe2O3.avg.in" rel="noreferrer" target="_blank">Fe2O3.avg.in</a> > Fe2O3.avg.out<br>
<br>
mv Fe2O3.* $results/<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><mailto:<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
Phone: <a href="tel:%2B39%20081%20676910" value="+39081676910">+39 081 676910</a><br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>
Web page: <a href="http://people.na.infn.it/~cantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~cantele</a><br>
<br>
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<br>
Message: 5<br>
Date: Wed, 23 Sep 2015 13:07:34 -0700<br>
From: reza vatan <<a href="mailto:rezavatan64@gmail.com">rezavatan64@gmail.com</a>><br>
Subject: [Pw_forum] Temperature effect on band gap<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CA+GC1EQGu3Do2Bxd8Uvea6q0K6hNz2fnaUjyk=9=<a href="mailto:s1q93RMfjQ@mail.gmail.com">s1q93RMfjQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I'm trying to use QE to see the effect of temperature on the band gap of a<br>
material. So I just wanted to if there is any way to include the<br>
temperature in electronic structure calculations using QE.<br>
<br>
Thanks in advance.<br>
<br>
Reza Vatan Meidanshahi<br>
Electrical Engineering Department<br>
Arizona State University<br>
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<br>
Message: 6<br>
Date: Thu, 24 Sep 2015 04:48:59 +0000 (UTC)<br>
From: Jaret Qi <<a href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>><br>
Subject: [Pw_forum] tetragonal lamno3<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1898191297.194563.1443070139515.JavaMail.yahoo@mail.yahoo.com">1898191297.194563.1443070139515.JavaMail.yahoo@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear qe users,i'm trying to study a tetragonal LaMnO3 but so far not getting the correct structure. I am wonder if anyone of you have such input file.<br>
thank you in advance!<br>
Jaret<br>
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<br>
Message: 7<br>
Date: Thu, 24 Sep 2015 02:20:19 -0400<br>
From: Cameron Foss <<a href="mailto:cjfoss@umass.edu">cjfoss@umass.edu</a>><br>
Subject: [Pw_forum] Monolayer MoS2 band Structure<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CANUcA0M-6GzLXMS8MBQSXdJq6AUGfhQHhkpmmO6x%2BjikQWdVXg@mail.gmail.com">CANUcA0M-6GzLXMS8MBQSXdJq6AUGfhQHhkpmmO6x+jikQWdVXg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello,<br>
<br>
I am attempting to obtain the band structure of monolayer MoS2, however my<br>
results so far do not agree well with what has been documented for<br>
monolayer (ML) MoS2. I consistently get an indirect band gap for ML MoS2<br>
caused by the 'Q-valley' minimum seen in bulk MoS2.<br>
<br>
I have tested the code with interplanar distances of 15 and 30 angstroms to<br>
eliminate any interplanar interactions. There have been several papers that<br>
report the band structure for ML MoS2 from first principles, they have used<br>
functionals from LDA, GGA, and an HSE hybrid functional. My best success<br>
has been with GGA-PW91(see input file below). Note in all my simulations I<br>
have measured a band gap of ~1.9eV which is in agreement with reported<br>
values.<br>
<br>
I am uncertain as to what the issue could be? I have tested 3 different<br>
PPs.<br>
<br>
%%%%%%%%%%%%%%%%%%%%<br>
Details on simulations:<br>
<br>
Specifically, my simulations continue to show that the 'Q-valley' is<br>
slightly lower (16meV~30meV) than the minimum at the K point, suggesting an<br>
indirect band gap. However ML mos2 has been widely shown to have a direct<br>
band gap at the K point where this 'Q-valley' along the conduction band is<br>
suppressed above the K-point minimum.<br>
<br>
I run a scf (pw.x) calculation first, followed by an nscf (pw.x) run, and a<br>
bands calculation with pw.x (and of course bands.x to retrieve the energy<br>
values). I specify 16 bands for nbnd, kpoints along symmetry paths, and a<br>
MP grid of 8x8x1 with a 1 1 1 offset.<br>
<br>
Input file:<br>
<br>
&control<br>
calculation='scf' !nscf, then bands<br>
restart_mode='from_scratch',<br>
!pseudo_dir='directory where pseudopotentials are stored/',<br>
!outdir='directory where large files are written/'<br>
pseudo_dir='/home/cameron/QE/espresso-5.1/pseudo/',<br>
outdir='/home/cameron/QE/espresso-5.1/2dout'<br>
prefix='mos2-gga',<br>
/<br>
&system<br>
ibrav=4, celldm(1)=5.8364, celldm(3)=10,<br>
nat=3, ntyp=2, ecutwfc =70, ecutrho=300 ! specified nbnd=16<br>
/<br>
&electrons<br>
conv_thr = 1.0d-15 ! reduced to 1.0d--12 for nscf,<br>
bands<br>
mixing_beta = 0.5 ! increased to 0.7 for nscf, bands<br>
/<br>
ATOMIC_SPECIES<br>
Mo 95.94 Mo.pw91-n-van.UPF<br>
S 32.065 S.pw91-n-mt.UPF<br>
ATOMIC_POSITIONS bohr<br>
S 0.00002 -0.00001 0.000000000<br>
Mo 2.91822 1.68481 2.929886569<br>
S 0.00002 -0.00001 5.859870374<br>
K_POINTS automatic<br>
8 8 1 1 1 1<br>
<br>
I ran into some convergence issues with all the bands with this conv_thr in<br>
the nscf and bands calculations, so i had to reduce it to 1.0d-12 for those<br>
calculations. I also used a mixing beta of 0.7 for both the nscf and bands<br>
calculations. I am uncertain as to whether changing mixing_beta's between<br>
calculations is of importance or not as well, but I do not think this is<br>
the case.<br>
<br>
Best regards,<br>
Cameron<br>
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<br>
Message: 8<br>
Date: Thu, 24 Sep 2015 09:59:39 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] Temperature effect on band gap<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <9751947.cFRM24mjb0@paulaxps><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
On Wednesday, September 23, 2015 01:07:34 PM reza vatan wrote:<br>
> I'm trying to use QE to see the effect of temperature on the band gap of a<br>
> material. So I just wanted to if there is any way to include the<br>
> temperature in electronic structure calculations using QE.<br>
<br>
Dear Reza,<br>
with some possible exception in extreme cases, the gap does not depend on the<br>
"electronic" temperature, even a high temperature correspond to a smearing of<br>
the Fermi-Dirac occupation which is much smaller than what we normally use to<br>
ease convergence in metallic systems.<br>
<br>
On the other hand, the band gap can depend on the temperature via the lattice<br>
expansion. To have a rough idea, apply the experimental lattice expansion to<br>
the zero-temperature DFT lattice, repeat the scf and bands calculation, check<br>
how the band structure changes.<br>
<br>
kind regards<br>
<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
<a href="tel:%2B33%20%280%291%2044%20275%20084" value="+33144275084">+33 (0)1 44 275 084</a> / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>
23-24/4?16 Bo?te courrier 115<br>
4 place Jussieu 75252 Paris C?dex 05<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 9<br>
Date: Thu, 24 Sep 2015 10:43:18 +0200<br>
From: Cristian Degli Esposti Boschi <<a href="mailto:degliesposti@bo.imm.cnr.it">degliesposti@bo.imm.cnr.it</a>><br>
Subject: [Pw_forum] Mean internal potential for e-microscopy<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:5603B7A6.8020002@bo.imm.cnr.it">5603B7A6.8020002@bo.imm.cnr.it</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
Dear users and developers,<br>
<br>
I have two related questions about what would be more meaningful to<br>
extract from a SCF calculation with DFT in Quantum Espresso as far as<br>
the *mean internal potential* is concerned.<br>
<br>
This quantity, in electron microscopy experiments, is linearly related<br>
(at least in first approx) to the response of the electron beam passing<br>
through a sample. In developing the theory of the response one uses the<br>
single particle static electic potential felt by the electrons given, in<br>
turn, by the solution of the Poisson equation for the total charge<br>
existing in the interior of the sample.<br>
<br>
Now:<br>
<br>
a. I wonder if the the DFT setting one has to use the Kohn-Sham<br>
potential (as "best" single body potential in the many-body problem)<br>
or only the contributions coming from ions + Hartree term coming from<br>
the electronic charge. In a series of papers of the '90s o 2000s I have<br>
seen that they use the second option. The rationale would be that the<br>
electrons from the beam at high energy are not really a part of the<br>
sample and are not correlated with the ones of the interior. Would you<br>
agree?<br>
<br>
b. Again in those papers they choose *linear augumented plane wave full<br>
potential*.<br>
Why should one use PAW? In which sense full potentials? Aren't Pseudos<br>
sufficient?<br>
<br>
Thanks a lot for your time.<br>
--<br>
Cristian Degli Esposti Boschi<br>
CNR-IMM, Sezione di Bologna,<br>
via Gobetti, 101, 40129, Bologna, Italia<br>
tel. <a href="tel:%2B%2B39%20051%206399152" value="+390516399152">++39 051 6399152</a>, fax <a href="tel:%2B%2B39%20051%206399216" value="+390516399216">++39 051 6399216</a><br>
email: degliesposti -AT- <a href="http://bo.imm.cnr.it" rel="noreferrer" target="_blank">bo.imm.cnr.it</a><br>
web: <a href="http://www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/" rel="noreferrer" target="_blank">www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 10<br>
Date: Thu, 24 Sep 2015 10:47:37 +0200<br>
From: Thomas Brumme <<a href="mailto:thomas.brumme@mpsd.mpg.de">thomas.brumme@mpsd.mpg.de</a>><br>
Subject: Re: [Pw_forum] Monolayer MoS2 band Structure<br>
To: <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:5603B8A9.2020002@mpsd.mpg.de">5603B8A9.2020002@mpsd.mpg.de</a>><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
Hey Cameron,<br>
<br>
I think that the main problem is your lattice parameter.<br>
You use 5.8364 bohr which is 5.8364*0.529177 = 3.088 Angstrom.<br>
Thus, your MoS2 is under compressive strain. That's why you<br>
(correctly) get an indirect band gap between K and Q.<br>
See also Fig. 3(b) of Phys. Rev. B 85, 033305:<br>
<br>
<a href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.033305" rel="noreferrer" target="_blank">http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.033305</a><br>
<br>
Cheerio<br>
<br>
Thomas<br>
<br>
On 09/24/2015 08:20 AM, Cameron Foss wrote:<br>
> Hello,<br>
><br>
> I am attempting to obtain the band structure of monolayer MoS2,<br>
> however my results so far do not agree well with what has been<br>
> documented for monolayer (ML) MoS2. I consistently get an indirect<br>
> band gap for ML MoS2 caused by the 'Q-valley' minimum seen in bulk MoS2.<br>
><br>
> I have tested the code with interplanar distances of 15 and 30<br>
> angstroms to eliminate any interplanar interactions. There have been<br>
> several papers that report the band structure for ML MoS2 from first<br>
> principles, they have used functionals from LDA, GGA, and an HSE<br>
> hybrid functional. My best success has been with GGA-PW91(see input<br>
> file below). Note in all my simulations I have measured a band gap of<br>
> ~1.9eV which is in agreement with reported values.<br>
><br>
> I am uncertain as to what the issue could be? I have tested 3<br>
> different PPs.<br>
><br>
> %%%%%%%%%%%%%%%%%%%%<br>
> Details on simulations:<br>
><br>
> Specifically, my simulations continue to show that the 'Q-valley' is<br>
> slightly lower (16meV~30meV) than the minimum at the K point,<br>
> suggesting an indirect band gap. However ML mos2 has been widely shown<br>
> to have a direct band gap at the K point where this 'Q-valley' along<br>
> the conduction band is suppressed above the K-point minimum.<br>
><br>
> I run a scf (pw.x) calculation first, followed by an nscf (pw.x) run,<br>
> and a bands calculation with pw.x (and of course bands.x to retrieve<br>
> the energy values). I specify 16 bands for nbnd, kpoints along<br>
> symmetry paths, and a MP grid of 8x8x1 with a 1 1 1 offset.<br>
><br>
> Input file:<br>
><br>
> &control<br>
> calculation='scf' !nscf, then bands<br>
> restart_mode='from_scratch',<br>
> !pseudo_dir='directory where pseudopotentials are stored/',<br>
> !outdir='directory where large files are written/'<br>
> pseudo_dir='/home/cameron/QE/espresso-5.1/pseudo/',<br>
> outdir='/home/cameron/QE/espresso-5.1/2dout'<br>
> prefix='mos2-gga',<br>
> /<br>
> &system<br>
> ibrav=4, celldm(1)=5.8364, celldm(3)=10,<br>
> nat=3, ntyp=2, ecutwfc =70, ecutrho=300 ! specified nbnd=16<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0d-15 ! reduced to 1.0d--12 for<br>
> nscf, bands<br>
> mixing_beta = 0.5 ! increased to 0.7 for nscf,<br>
> bands<br>
> /<br>
> ATOMIC_SPECIES<br>
> Mo 95.94 Mo.pw91-n-van.UPF<br>
> S 32.065 S.pw91-n-mt.UPF<br>
> ATOMIC_POSITIONS bohr<br>
> S 0.00002 -0.00001 0.000000000<br>
> Mo 2.91822 1.68481 2.929886569<br>
> S 0.00002 -0.00001 5.859870374<br>
> K_POINTS automatic<br>
> 8 8 1 1 1 1<br>
><br>
> I ran into some convergence issues with all the bands with this<br>
> conv_thr in the nscf and bands calculations, so i had to reduce it to<br>
> 1.0d-12 for those calculations. I also used a mixing beta of 0.7 for<br>
> both the nscf and bands calculations. I am uncertain as to whether<br>
> changing mixing_beta's between calculations is of importance or not as<br>
> well, but I do not think this is the case.<br>
><br>
> Best regards,<br>
> Cameron<br>
><br>
><br>
> _______________________________________________<br>
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Max Planck Institute for the Structure and Dynamics of Matter<br>
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Message: 11<br>
Date: Thu, 24 Sep 2015 10:48:57 +0200<br>
From: Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
Subject: Re: [Pw_forum] Monolayer MoS2 band Structure<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:0806883C-F7ED-4D60-BBEC-568735A4FD84@spin.cnr.it">0806883C-F7ED-4D60-BBEC-568735A4FD84@spin.cnr.it</a>><br>
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<br>
Dear Cameron,<br>
<br>
I don?t think that this strange behavior is due to mixing_beta or conv_thr, so you can remove those flags from the input. Moreover, the vacuum space you use (~27 A) is a bit large, you can slightly reduce it to speedup the calculation.<br>
<br>
As far as I can see you should: 1) check if the lattice parameter is correct, for some materials it can happen that if you use a lattice parameter quite different from the equilibrium one the band structure undergoes more or less significant changes; 2) check your k-point path, are you sure you gave the correct k-points in the correct units? Maybe seeing the input for the nscf calculation would be useful as well.<br>
<br>
Finally, even though I do not think that this might affect your band structure calculation, if you include one or more ultrasoft pseudo potentials in you calculations, as you do, typical values of ecutrho, depending on the atomic element and on the pseudo potential, can range from ~ 6*ecutwfc to even 12*ecutwfc, so your choice 300 Ry ~ 4.3 * 70 Ry might produce not fully converged results.<br>
<br>
Last, if I were you, I would replace the norm conserving pseudo potential for S with an ultrasoft pseudo potential, which allows you to use much lower values of ecutwfc.<br>
<br>
I attach a band structure of monolayer MoS2 that has been done using QE 5.2.0, where the direct gap at K (~1.74 eV) is evident.<br>
<br>
Giovanni<br>
<br>
<br>
<br>
> On 24 Sep 2015, at 08:20, Cameron Foss <<a href="mailto:cjfoss@umass.edu">cjfoss@umass.edu</a>> wrote:<br>
><br>
> Hello,<br>
><br>
> I am attempting to obtain the band structure of monolayer MoS2, however my results so far do not agree well with what has been documented for monolayer (ML) MoS2. I consistently get an indirect band gap for ML MoS2 caused by the 'Q-valley' minimum seen in bulk MoS2.<br>
><br>
> I have tested the code with interplanar distances of 15 and 30 angstroms to eliminate any interplanar interactions. There have been several papers that report the band structure for ML MoS2 from first principles, they have used functionals from LDA, GGA, and an HSE hybrid functional. My best success has been with GGA-PW91(see input file below). Note in all my simulations I have measured a band gap of ~1.9eV which is in agreement with reported values.<br>
><br>
> I am uncertain as to what the issue could be? I have tested 3 different PPs.<br>
><br>
> %%%%%%%%%%%%%%%%%%%%<br>
> Details on simulations:<br>
><br>
> Specifically, my simulations continue to show that the 'Q-valley' is slightly lower (16meV~30meV) than the minimum at the K point, suggesting an indirect band gap. However ML mos2 has been widely shown to have a direct band gap at the K point where this 'Q-valley' along the conduction band is suppressed above the K-point minimum.<br>
><br>
> I run a scf (pw.x) calculation first, followed by an nscf (pw.x) run, and a bands calculation with pw.x (and of course bands.x to retrieve the energy values). I specify 16 bands for nbnd, kpoints along symmetry paths, and a MP grid of 8x8x1 with a 1 1 1 offset.<br>
><br>
> Input file:<br>
><br>
> &control<br>
> calculation='scf' !nscf, then bands<br>
> restart_mode='from_scratch',<br>
> !pseudo_dir='directory where pseudopotentials are stored/',<br>
> !outdir='directory where large files are written/'<br>
> pseudo_dir='/home/cameron/QE/espresso-5.1/pseudo/',<br>
> outdir='/home/cameron/QE/espresso-5.1/2dout'<br>
> prefix='mos2-gga',<br>
> /<br>
> &system<br>
> ibrav=4, celldm(1)=5.8364, celldm(3)=10,<br>
> nat=3, ntyp=2, ecutwfc =70, ecutrho=300 ! specified nbnd=16<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0d-15 ! reduced to 1.0d--12 for nscf, bands<br>
> mixing_beta = 0.5 ! increased to 0.7 for nscf, bands<br>
> /<br>
> ATOMIC_SPECIES<br>
> Mo 95.94 Mo.pw91-n-van.UPF<br>
> S 32.065 S.pw91-n-mt.UPF<br>
> ATOMIC_POSITIONS bohr<br>
> S 0.00002 -0.00001 0.000000000<br>
> Mo 2.91822 1.68481 2.929886569<br>
> S 0.00002 -0.00001 5.859870374<br>
> K_POINTS automatic<br>
> 8 8 1 1 1 1<br>
><br>
> I ran into some convergence issues with all the bands with this conv_thr in the nscf and bands calculations, so i had to reduce it to 1.0d-12 for those calculations. I also used a mixing beta of 0.7 for both the nscf and bands calculations. I am uncertain as to whether changing mixing_beta's between calculations is of importance or not as well, but I do not think this is the case.<br>
><br>
> Best regards,<br>
> Cameron<br>
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<br>
--<br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>
Web page: <a href="http://people.na.infn.it/~cantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~cantele</a><br>
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