<div dir="ltr"><div><div><div><div>Re: [Pw_forum] Hybrid Calculation<br><br></div>Hello,<br><br></div>Thank you Paolo and Giuseppe for your responses. I will adjust my input file and make the appropriate changes. I will report later if there are any additional problems or concerns.<br><br></div>Best,<br></div>Brendan<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Dec 30, 2017 at 6:00 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<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: Hybrid Calculation (Manu Hegde)<br>
2. Problem in post-processing and work function calculation<br>
(Hooman Yaghoobnejad Asl)<br>
3. Re: Hybrid Calculation (Paolo Giannozzi)<br>
4. Re: Hybrid Calculation (Giuseppe Mattioli)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Fri, 29 Dec 2017 09:44:12 -0500<br>
From: Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca">mhegde@uwaterloo.ca</a>><br>
Subject: Re: [Pw_forum] Hybrid Calculation<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CA+g44DuQbRWw8TxJxVTyUzMf_-<wbr>y8hM8Q=<a href="mailto:K%2Bzzn3zyH6Uui9yXQ@mail.gmail.com">K+zzn3zyH6Uui9yXQ@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I am not that expert in hybrid density functional theory. But looking into<br>
your input seems like you have large cut-off. First start with some simple<br>
assumptions. Just follow the example in QE libraray. Make sure it works.<br>
Also you need lot of memory. Hope it helps.<br>
Manu<br>
(University of Waterloo)<br>
<br>
On Dec 28, 2017 1:39 PM, "Chemist" <<a href="mailto:mrbsmith58@gmail.com">mrbsmith58@gmail.com</a>> wrote:<br>
<br>
Hello,<br>
<br>
I am attempting to run a hybrid scf calculation on a Pb doped V-oxide<br>
structure, and I have two questions.<br>
<br>
1) In general, does my input file for such a calculation look correct?<br>
(input = below)<br>
<br>
2) When running this calculation, I notice that my code crashes with the<br>
error "dexx is negative!". After doing some searching through the archives,<br>
The advice suggests to try different exxdiv_treatments - but this gives me<br>
a host of new problems, such as knowing which ecutvcut to use (and why),<br>
etc.<br>
<br>
I am hoping that someone with expertise can help steer me in the correct<br>
direction. My input is below. The value for ecut was found by doing a<br>
convergence study at the gamma point.<br>
<br>
Thank you for your time,<br>
Best,<br>
<br>
Brendan Smith<br>
State University of New York at Buffalo, Ph.D Student, 2nd Year<br>
<br>
<br>
&CONTROL<br>
calculation = 'scf',<br>
nstep = 50,<br>
pseudo_dir = '/projects/academic/alexeyak/<wbr>brendan/PSEDUO/norm_<br>
conserving/non_rel/',<br>
outdir = './',<br>
prefix = 'x',<br>
disk_io = 'low',<br>
/<br>
<br>
&SYSTEM<br>
ibrav = 0,<br>
nat = 46,<br>
ntyp = 3,<br>
nspin = 1,<br>
nbnd = 235,<br>
ecutwfc = 90,<br>
ecutrho = 720,<br>
occupations = 'smearing',<br>
smearing = 'gaussian',<br>
degauss = 0.005,<br>
nosym = .true.,<br>
input_dft = 'PBE0'<br>
/<br>
<br>
&ELECTRONS<br>
electron_maxstep = 300,<br>
conv_thr = 1.D-7,<br>
mixing_beta = 0.35,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Pb 207.2 Pb.pbe-mt_fhi.UPF<br>
V 50.9415 V.pbe-mt_fhi.UPF<br>
O 15.9994 O.pbe-mt_fhi.UPF<br>
<br>
K_POINTS automatic<br>
1 1 1 0 0 0<br>
<br>
CELL_PARAMETERS angstrom<br>
15.4779996872 0.0000000000 0.0000000000<br>
0.0000000000 3.6440000534 0.0000000000<br>
-3.3441298425 0.0000000000 9.5546809225<br>
<br>
ATOMIC_POSITIONS angstrom<br>
Pb -1.252373291 0.000000000 3.769703925<br>
Pb 13.386243452 0.000000000 5.784976998<br>
Pb 6.486626236 1.822000027 3.769703925<br>
Pb 5.647243147 1.822000027 5.784976998<br>
V 4.861534709 0.000000000 0.938269674<br>
V 7.272335672 0.000000000 8.616411034<br>
V 12.600534091 1.822000027 0.938269674<br>
V -0.466664633 1.822000027 8.616411034<br>
V 1.427260535 0.000000000 1.105476574<br>
V 10.706608873 0.000000000 8.449204278<br>
V 9.166260840 1.822000027 1.105476574<br>
V 2.967609491 1.822000027 8.449204278<br>
V 3.038442017 0.000000000 3.899265370<br>
V 9.095428288 0.000000000 5.655415552<br>
V 10.777441400 1.822000027 3.899265370<br>
V 1.356427984 1.822000027 5.655415552<br>
O 0.000000000 0.000000000 0.000000000<br>
O 7.738999844 1.822000027 0.000000000<br>
O 12.419713211 0.000000000 0.481555919<br>
O -0.285843304 0.000000000 9.073124825<br>
O 4.680713367 1.822000027 0.481555919<br>
O 7.453156540 1.822000027 9.073124825<br>
O 9.548904122 0.000000000 0.741443261<br>
O 2.584965723 0.000000000 8.813237661<br>
O 1.809904278 1.822000027 0.741443261<br>
O 10.323965566 1.822000027 8.813237661<br>
O 6.011811013 0.000000000 2.064766617<br>
O 6.122059193 0.000000000 7.489914590<br>
O 13.750810395 1.822000027 2.064766617<br>
O -1.616941112 1.822000027 7.489914590<br>
O 3.327103622 0.000000000 2.120183708<br>
O 8.806766173 0.000000000 7.434497357<br>
O 11.066103466 1.822000027 2.120183708<br>
O 1.067766329 1.822000027 7.434497357<br>
O 0.784110151 0.000000000 2.606516942<br>
O 11.349759479 0.000000000 6.948164266<br>
O 8.523110110 1.822000027 2.606516942<br>
O 3.610759635 1.822000027 6.948164266<br>
O 10.287975715 0.000000000 4.055961942<br>
O 1.845894129 0.000000000 5.498718980<br>
O 2.548975872 1.822000027 4.055961942<br>
O 9.584893973 1.822000027 5.498718980<br>
O 4.533116432 0.000000000 4.489744680<br>
O 7.600753412 0.000000000 5.064936242<br>
O 12.272116276 1.822000027 4.489744680<br>
O -0.138246431 1.822000027 5.064936242<br>
<br>
<br>
______________________________<wbr>_________________<br>
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Message: 2<br>
Date: Fri, 29 Dec 2017 11:57:35 -0600<br>
From: Hooman Yaghoobnejad Asl <<a href="mailto:hynr8@mst.edu">hynr8@mst.edu</a>><br>
Subject: [Pw_forum] Problem in post-processing and work function<br>
calculation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAM_pzMvRiqtJTWQAbyxYZouRHtT3jt9kXVJyHQmvRJmEb0AFFQ@mail.gmail.com">CAM_<wbr>pzMvRiqtJTWQAbyxYZouRHtT3jt9kX<wbr>VJyHQmvRJmEb0AFFQ@mail.gmail.<wbr>com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Greetings QE developers and users.<br>
During the past days I was trying to calculate the work function for a<br>
LiNiO2(001) slab by following the steps provided in Al(001) PP Examples<br>
directory. Post-processing Al to get V_bare + V_H potential (plot_num = 11)<br>
follows as expected, but on getting the macroscopic average using<br>
average.x, it fails, returning error:<br>
<br>
<br>
*%%%%%%%%%%%%%%%%%%*<br>
* Error in routine average (1):*<br>
* nfile is wrong*<br>
* %%%%%%%%%%%%%%%%%%*<br>
<br>
Note that I've just changed the pseudo-potential to PAW and the working<br>
directory.<br>
On my own system, doing exactly the same thing wont even pass through the<br>
post-processing step, returning the following error:<br>
<br>
* Calling punch_plot, plot_num = 11*<br>
* Writing data to file LNO001.pot*<br>
* Reading data from file LNO001.pot*<br>
<br>
* %%%%%%%%%%%%%%%%%%*<br>
* Error in routine chdens (1):*<br>
* nx,ny,nz, required*<br>
* %%%%%%%%%%%%%%%%%%*<br>
<br>
I have a few doubts on this:<br>
1) Why does it need at all to generate a plotable file (i.e. filepp), even<br>
though average.x is operating only on the intermediate potential file (i.e.<br>
filplot); is there any reason for having NAMELIST &PLOT used?<br>
2) Any ideas on why I'm getting the nx,ny,nz required on my case, but not<br>
on Al example?<br>
<br>
I tried to supply 20,20,240 as nx,ny,nz, but post processing never ends<br>
even after 10 hours with 24 processor cores.<br>
I'm using QE 6.1 on a HPCC, equipped with Xeon E5-2690 v3 compute nodes.<br>
<br>
Thanks<br>
Hooman<br>
--<br>
<br>
*Hooman Yaghoobnejad*<br>
<br>
*PhD, Department of Chemistry*<br>
<br>
*Missouri University of Science and Technology*<br>
<br>
*Rolla, MO 65409*<br>
*USA*<br>
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<br>
Message: 3<br>
Date: Fri, 29 Dec 2017 21:53:35 +0100<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] Hybrid Calculation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAPMgbCu4q760X-6obnoiFRvyD2EBr7LzDxaqXaN51-WXm997ow@mail.gmail.com">CAPMgbCu4q760X-<wbr>6obnoiFRvyD2EBr7LzDxaqXaN51-<wbr>WXm997ow@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Quick remarks:<br>
1. do not set ecutrho > 4*ecutwfc for norm-conserving pseudopotentials<br>
2. use "K_POINTS gamma" for k=0: it is faster and takes less memory<br>
3. do not specify "nosym" unless you know what it does<br>
<br>
Paolo<br>
<br>
On Thu, Dec 28, 2017 at 4:31 PM, Chemist <<a href="mailto:mrbsmith58@gmail.com">mrbsmith58@gmail.com</a>> wrote:<br>
<br>
> Hello,<br>
><br>
> I am attempting to run a hybrid scf calculation on a Pb doped V-oxide<br>
> structure, and I have two questions.<br>
><br>
> 1) In general, does my input file for such a calculation look correct?<br>
> (input = below)<br>
><br>
> 2) When running this calculation, I notice that my code crashes with the<br>
> error "dexx is negative!". After doing some searching through the archives,<br>
> The advice suggests to try different exxdiv_treatments - but this gives me<br>
> a host of new problems, such as knowing which ecutvcut to use (and why),<br>
> etc.<br>
><br>
> I am hoping that someone with expertise can help steer me in the correct<br>
> direction. My input is below. The value for ecut was found by doing a<br>
> convergence study at the gamma point.<br>
><br>
> Thank you for your time,<br>
> Best,<br>
><br>
> Brendan Smith<br>
> State University of New York at Buffalo, Ph.D Student, 2nd Year<br>
><br>
><br>
> &CONTROL<br>
> calculation = 'scf',<br>
> nstep = 50,<br>
> pseudo_dir = '/projects/academic/alexeyak/<wbr>brendan/PSEDUO/norm_<br>
> conserving/non_rel/',<br>
> outdir = './',<br>
> prefix = 'x',<br>
> disk_io = 'low',<br>
> /<br>
><br>
> &SYSTEM<br>
> ibrav = 0,<br>
> nat = 46,<br>
> ntyp = 3,<br>
> nspin = 1,<br>
> nbnd = 235,<br>
> ecutwfc = 90,<br>
> ecutrho = 720,<br>
> occupations = 'smearing',<br>
> smearing = 'gaussian',<br>
> degauss = 0.005,<br>
> nosym = .true.,<br>
> input_dft = 'PBE0'<br>
> /<br>
><br>
> &ELECTRONS<br>
> electron_maxstep = 300,<br>
> conv_thr = 1.D-7,<br>
> mixing_beta = 0.35,<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> Pb 207.2 Pb.pbe-mt_fhi.UPF<br>
> V 50.9415 V.pbe-mt_fhi.UPF<br>
> O 15.9994 O.pbe-mt_fhi.UPF<br>
><br>
> K_POINTS automatic<br>
> 1 1 1 0 0 0<br>
><br>
> CELL_PARAMETERS angstrom<br>
> 15.4779996872 0.0000000000 0.0000000000<br>
> 0.0000000000 3.6440000534 0.0000000000<br>
> -3.3441298425 0.0000000000 9.5546809225<br>
><br>
> ATOMIC_POSITIONS angstrom<br>
> Pb -1.252373291 0.000000000 3.769703925<br>
> Pb 13.386243452 0.000000000 5.784976998<br>
> Pb 6.486626236 1.822000027 3.769703925<br>
> Pb 5.647243147 1.822000027 5.784976998<br>
> V 4.861534709 0.000000000 0.938269674<br>
> V 7.272335672 0.000000000 8.616411034<br>
> V 12.600534091 1.822000027 0.938269674<br>
> V -0.466664633 1.822000027 8.616411034<br>
> V 1.427260535 0.000000000 1.105476574<br>
> V 10.706608873 0.000000000 8.449204278<br>
> V 9.166260840 1.822000027 1.105476574<br>
> V 2.967609491 1.822000027 8.449204278<br>
> V 3.038442017 0.000000000 3.899265370<br>
> V 9.095428288 0.000000000 5.655415552<br>
> V 10.777441400 1.822000027 3.899265370<br>
> V 1.356427984 1.822000027 5.655415552<br>
> O 0.000000000 0.000000000 0.000000000<br>
> O 7.738999844 1.822000027 0.000000000<br>
> O 12.419713211 0.000000000 0.481555919<br>
> O -0.285843304 0.000000000 9.073124825<br>
> O 4.680713367 1.822000027 0.481555919<br>
> O 7.453156540 1.822000027 9.073124825<br>
> O 9.548904122 0.000000000 0.741443261<br>
> O 2.584965723 0.000000000 8.813237661<br>
> O 1.809904278 1.822000027 0.741443261<br>
> O 10.323965566 1.822000027 8.813237661<br>
> O 6.011811013 0.000000000 2.064766617<br>
> O 6.122059193 0.000000000 7.489914590<br>
> O 13.750810395 1.822000027 2.064766617<br>
> O -1.616941112 1.822000027 7.489914590<br>
> O 3.327103622 0.000000000 2.120183708<br>
> O 8.806766173 0.000000000 7.434497357<br>
> O 11.066103466 1.822000027 2.120183708<br>
> O 1.067766329 1.822000027 7.434497357<br>
> O 0.784110151 0.000000000 2.606516942<br>
> O 11.349759479 0.000000000 6.948164266<br>
> O 8.523110110 1.822000027 2.606516942<br>
> O 3.610759635 1.822000027 6.948164266<br>
> O 10.287975715 0.000000000 4.055961942<br>
> O 1.845894129 0.000000000 5.498718980<br>
> O 2.548975872 1.822000027 4.055961942<br>
> O 9.584893973 1.822000027 5.498718980<br>
> O 4.533116432 0.000000000 4.489744680<br>
> O 7.600753412 0.000000000 5.064936242<br>
> O 12.272116276 1.822000027 4.489744680<br>
> O -0.138246431 1.822000027 5.064936242<br>
><br>
><br>
> ______________________________<wbr>_________________<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/<wbr>listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<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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Message: 4<br>
Date: Fri, 29 Dec 2017 23:42:01 +0100<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] Hybrid Calculation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:20171229234201.Horde.LG1qPxlupprEMicj-SamgNC@webmail.sic.rm.cnr.it">20171229234201.Horde.<wbr>LG1qPxlupprEMicj-SamgNC@<wbr>webmail.sic.rm.cnr.it</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br>
<br>
<br>
Dear Brendan<br>
Let me add something more specific:<br>
<br>
> 2) When running this calculation, I notice that my code crashes with the<br>
> error "dexx is negative!". After doing some searching through the archives,<br>
> The advice suggests to try different exxdiv_treatments - but this gives me<br>
> a host of new problems, such as knowing which ecutvcut to use (and why),<br>
> etc.<br>
<br>
Sometimes there is a bit of instability in the algorithm, specially<br>
when the occupations of KS states oscillate during the scf iterations.<br>
The strict requirement on dexx has been therefore "softened" in<br>
version 6.2 (look into electrons.f90) to check the differences. Thus,<br>
if you are using QE < 6.2 my advice is to update your version. If you<br>
are already using 6.2 you can try to suppress the call to 'dexx is<br>
negative' and to see where your calculation is going, but i don't<br>
recommend it if you don't know what you're doing!<br>
<br>
> 1) In general, does my input file for such a calculation look correct?<br>
> (input = below)<br>
<br>
well...<br>
<br>
> ecutrho = 720<br>
<br>
useless. you are using norm-conserving pseudopotentials. ecutrho<br>
should be automatically fixed at ecutwfc*4, and you generally don't<br>
need more than this. Use ecutfock instead, it saves a lot of time. It<br>
is generally safe to use ecutfock=ecutwfc for geometry optimizations<br>
and ecutfock=2*ecutwfc for energy/properties calculations.<br>
adaptive_thr=.true. often provides further speedup.<br>
<br>
> nbnd = 235,<br>
> occupations = 'smearing',<br>
<br>
you do not need to specify both. The latter generally provides a<br>
suitable amount of unoccupied states to work well with noninteger<br>
occupations, if needed.<br>
<br>
> degauss = 0.005,<br>
<br>
tight. you should start with a larger value (0.01 Ry = 0.13 eV), which<br>
generally leads to stable results in the case of<br>
insulators/semiconductors.<br>
<br>
> nosym = .true.,<br>
<br>
why?<br>
<br>
> K_POINTS automatic<br>
> 1 1 1 0 0 0<br>
<br>
if you want to use gamma then *use* gamma. You save a lot of time<br>
<br>
K_POINTS {gamma}<br>
<br>
but your structure probably requires a converged (or an *affordably*<br>
converged...) k-points mesh. In principle you should also check that<br>
the q-mesh is converged (nqx1=1, nqx2=1, nqx3=1 is the default, but is<br>
very expensive to use a richer mesh).<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca">mhegde@uwaterloo.ca</a>>:<br>
<br>
> I am not that expert in hybrid density functional theory. But looking into<br>
> your input seems like you have large cut-off. First start with some simple<br>
> assumptions. Just follow the example in QE libraray. Make sure it works.<br>
> Also you need lot of memory. Hope it helps.<br>
> Manu<br>
> (University of Waterloo)<br>
><br>
> On Dec 28, 2017 1:39 PM, "Chemist" <<a href="mailto:mrbsmith58@gmail.com">mrbsmith58@gmail.com</a>> wrote:<br>
><br>
> Hello,<br>
><br>
> I am attempting to run a hybrid scf calculation on a Pb doped V-oxide<br>
> structure, and I have two questions.<br>
><br>
> 1) In general, does my input file for such a calculation look correct?<br>
> (input = below)<br>
><br>
> 2) When running this calculation, I notice that my code crashes with the<br>
> error "dexx is negative!". After doing some searching through the archives,<br>
> The advice suggests to try different exxdiv_treatments - but this gives me<br>
> a host of new problems, such as knowing which ecutvcut to use (and why),<br>
> etc.<br>
><br>
> I am hoping that someone with expertise can help steer me in the correct<br>
> direction. My input is below. The value for ecut was found by doing a<br>
> convergence study at the gamma point.<br>
><br>
> Thank you for your time,<br>
> Best,<br>
><br>
> Brendan Smith<br>
> State University of New York at Buffalo, Ph.D Student, 2nd Year<br>
><br>
><br>
> &CONTROL<br>
> calculation = 'scf',<br>
> nstep = 50,<br>
> pseudo_dir = '/projects/academic/alexeyak/<wbr>brendan/PSEDUO/norm_<br>
> conserving/non_rel/',<br>
> outdir = './',<br>
> prefix = 'x',<br>
> disk_io = 'low',<br>
> /<br>
><br>
> &SYSTEM<br>
> ibrav = 0,<br>
> nat = 46,<br>
> ntyp = 3,<br>
> nspin = 1,<br>
> nbnd = 235,<br>
> ecutwfc = 90,<br>
> ecutrho = 720,<br>
> occupations = 'smearing',<br>
> smearing = 'gaussian',<br>
> degauss = 0.005,<br>
> nosym = .true.,<br>
> input_dft = 'PBE0'<br>
> /<br>
><br>
> &ELECTRONS<br>
> electron_maxstep = 300,<br>
> conv_thr = 1.D-7,<br>
> mixing_beta = 0.35,<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> Pb 207.2 Pb.pbe-mt_fhi.UPF<br>
> V 50.9415 V.pbe-mt_fhi.UPF<br>
> O 15.9994 O.pbe-mt_fhi.UPF<br>
><br>
> K_POINTS automatic<br>
> 1 1 1 0 0 0<br>
><br>
> CELL_PARAMETERS angstrom<br>
> 15.4779996872 0.0000000000 0.0000000000<br>
> 0.0000000000 3.6440000534 0.0000000000<br>
> -3.3441298425 0.0000000000 9.5546809225<br>
><br>
> ATOMIC_POSITIONS angstrom<br>
> Pb -1.252373291 0.000000000 3.769703925<br>
> Pb 13.386243452 0.000000000 5.784976998<br>
> Pb 6.486626236 1.822000027 3.769703925<br>
> Pb 5.647243147 1.822000027 5.784976998<br>
> V 4.861534709 0.000000000 0.938269674<br>
> V 7.272335672 0.000000000 8.616411034<br>
> V 12.600534091 1.822000027 0.938269674<br>
> V -0.466664633 1.822000027 8.616411034<br>
> V 1.427260535 0.000000000 1.105476574<br>
> V 10.706608873 0.000000000 8.449204278<br>
> V 9.166260840 1.822000027 1.105476574<br>
> V 2.967609491 1.822000027 8.449204278<br>
> V 3.038442017 0.000000000 3.899265370<br>
> V 9.095428288 0.000000000 5.655415552<br>
> V 10.777441400 1.822000027 3.899265370<br>
> V 1.356427984 1.822000027 5.655415552<br>
> O 0.000000000 0.000000000 0.000000000<br>
> O 7.738999844 1.822000027 0.000000000<br>
> O 12.419713211 0.000000000 0.481555919<br>
> O -0.285843304 0.000000000 9.073124825<br>
> O 4.680713367 1.822000027 0.481555919<br>
> O 7.453156540 1.822000027 9.073124825<br>
> O 9.548904122 0.000000000 0.741443261<br>
> O 2.584965723 0.000000000 8.813237661<br>
> O 1.809904278 1.822000027 0.741443261<br>
> O 10.323965566 1.822000027 8.813237661<br>
> O 6.011811013 0.000000000 2.064766617<br>
> O 6.122059193 0.000000000 7.489914590<br>
> O 13.750810395 1.822000027 2.064766617<br>
> O -1.616941112 1.822000027 7.489914590<br>
> O 3.327103622 0.000000000 2.120183708<br>
> O 8.806766173 0.000000000 7.434497357<br>
> O 11.066103466 1.822000027 2.120183708<br>
> O 1.067766329 1.822000027 7.434497357<br>
> O 0.784110151 0.000000000 2.606516942<br>
> O 11.349759479 0.000000000 6.948164266<br>
> O 8.523110110 1.822000027 2.606516942<br>
> O 3.610759635 1.822000027 6.948164266<br>
> O 10.287975715 0.000000000 4.055961942<br>
> O 1.845894129 0.000000000 5.498718980<br>
> O 2.548975872 1.822000027 4.055961942<br>
> O 9.584893973 1.822000027 5.498718980<br>
> O 4.533116432 0.000000000 4.489744680<br>
> O 7.600753412 0.000000000 5.064936242<br>
> O 12.272116276 1.822000027 4.489744680<br>
> O -0.138246431 1.822000027 5.064936242<br>
><br>
><br>
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<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) <a href="tel:%2B39%20373%207305625" value="+393737305625">+39 373 7305625</a><br>
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E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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