[Pw_forum] Pw_forum Digest, Vol 27, Issue 78

>Message: 3 >Date: Thu, 24 Sep 2009 08:52:09 +0200 >From: Gabriele Sclauzero >Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 76 >To: PWSCF Forum >Message-ID: <4ABB1719.7090605 at sissa.it> >Content-Type: text/plain; charset=ISO-8859-1; format=flowed > >

[Pw_forum] Pw_forum Digest, Vol 27, Issue 76

>Message: 2 >Date: Wed, 23 Sep 2009 15:06:07 +0200 >From: "Lorenzo Paulatto" >Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 74 >To: "PWSCF Forum" >Message-ID: >Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes > >In data 2

[Pw_forum] Pw_forum Digest, Vol 27, Issue 74

ay's Topics: > > 1. how to improve the calculation speed ? (wangqj1) > 2. Re: how to improve the calculation speed ? (Giovanni Cantele) > 3. Re: how to improve the calculation speed ? (Lorenzo Paulatto) > 4. wr

[Pw_forum] how to improve the calculation speed ?

Dear PWSCF users When I use R and G parallelization to run job ,it as if wait for the input . According peoples advice ,I use k-point parallelization ,it runs well . But it runs too slow .The information I can offerred as following: (1) : CUP usage of one node is as Tasks: 143

[Pw_forum] The low usage of CUPs

Dear pwscf users I use 16 CPUs to run a job,but the usage of CPUs is very slow ,it as like: Tasks: 179 total, 1 running, 178 sleeping, 0 stopped, 0 zombie Cpu0 : 0.0%us, 4.8%sy, 0.0%ni, 90.3%id, 0.3%wa, 0.0%hi, 4.5%si, 0.0%st Cpu1 : 0.0%us, 1.0%sy, 0.0%ni, 95.8%id,

[Pw_forum] Pw_forum Digest, Vol 27, Issue 32

t;PWSCF Forum" >Message-ID: >Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes > >In data 07 settembre 2009 alle ore 13:27:31, wangqj1 ha >scritto: >> I don't know why only display 8 CPUs while I use 2 nodes (16 CPUs) > >top only displays process o

[Pw_forum] pw.x running but nothing happens

? Best regards On Sep 7, 2009, at 8:55 , wangqj1 wrote: > I now use 16 CPUs(2 nodes) to run the task ,the job runs but very > slower than use 4 CPUs in my personal computer ,I use top to look > CPU information,it as following: > > Tasks: 176 total, 1 running, 175 sleeping,

[Pw_forum] pw.x running but nothing happens

he?installation?is?not?proper,?it?is?running >in?1?procs?only. > >So?better?you?check?the?parallel?installation?using?a?small?job,?with >different?no.?of?procs?and?see?whether?its?taking?lesser?time?as??no.?of >procs?increases?or?not? > >cheers > >2009/9/6?wangqj1? > &

[Pw_forum] pw.x running but nothing happens

?as??no.?of >procs?increases?or?not? > >cheers > >2009/9/6?wangqj1? > >> >>?Dear?pwscf?users >>??When?I?run?vc-relax?on?the?computing?cluster?use?one?node?which?has?8 >>?CPUs. >>?The?output?file?is?as?following: >> >>?Program?PWSCF?

[Pw_forum] pw.x running but nothing happens

Dear pwscf users When I run vc-relax on the computing cluster use one node which has 8 CPUs. The output file is as following: Program PWSCF v.4.0.1 starts ... Today is 6Sep2009 at 7:49:30 Parallel version (MPI) Number of processors in use: 8 R & G space

[Pw_forum] GW

Dear Joe and Paolo In Pw_forum Digest, Vol 26, Issue 34 you said that the code (GWW) which allows to address large systems (a few hundreds of atoms). But on the webpage http://gww.qe-forge.org/ ,I don't which flag control the number of atoms in the namelist,it looks as a postprograme and

[Pw_forum] about U

-- ?? -- "wangqj1 " ?2009-07-22 12:42:56 pw_forum ??? about U Dear pwscf users I want to compute the value of U,in the paper PRB 71, 035105 (2005),the Eq.(18),(19),but I don't know how to construct the response matrices. matrices \chi an

[Pw_forum] about U

Dear matteo I want to compute the value of U,in the paper PRB 71, 035105 (2005),the Eq.(18),(19),but I don't know how to built the matrices \chi and \chi_0,I want to built the matrices manually instead of programe pack like your example. And how do I extract the the date from the out file

[Pw_forum] Cannot match namelist object name ZnO

Dear pwscf users When I relaxed the suppercell used pw.x ,it displayed "Cannot match namelist object name ZnO",but scf calculation ends well with all the scf outputs .I used version 4.0.3 . So I want to know whether the hint affect the result or not ? Whether there is no need to worry

[Pw_forum] about cpu utilization ratio

Dear all My comupter configure as following: cpu:Intel Q9550 memory: ddr2-1066 mainboard:P5Q-PRO But when it works ,I find the %cpu is only about 67% of all the cups ,the max is only 75% ,I want to know why the %cpu is so low ? Any advice will be appreciated !

[Pw_forum] chdens.x

Dear all I want to know how to plot the charge or spin density for different orbitals, like 3d, 4s. As the chdens.x can only plots the total charge or spin density. Any advice will be appreciated ! Best wishes ! Q J Wang -- next part -- An HTML attachment

[Pw_forum] about U

Dear Matteo In your example of cacualating U of Fe ,with your method ,you get the file U_bcc8 , the file's content is as following : 8 2.23515829445925 64 2.76703414230193 96 2.79787678572939 96 2.79787678572939 144 2.81842571395673

[Pw_forum] About LDA+U

Dear Mansoureh I have not got U for this system ,So I want to caculate it .Can you give some advice and examples ? Thank you ! Dear Wang have you got U for this system?or do you want to calculate it? Mansoureh > > Dear pwscf users > > I want to do some LDA+U

[Pw_forum] how to extract the eigenval with bands.x

Dear all After I used bands.x to extact the eigenval of spined-caculated,I don't know the result is how to derived ? Does it the average of up-eigenval and down-eigenval ? Any advice will be appreciated . sincerely wjwang Xiangtan University -- next

[Pw_forum] about charge density

e-mail: wangqj1 at 126.com Xiangtan university Xiangtan, Hunan Province, China. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080826/e917efe7/attachment.htm

[Pw_forum] The difference between vc-relax and relax .

Dear all Could someone tell me the difference between vc-relax and relax ? What are the functions of them . In what conditions to use them ? Thank you very much for your help and your comments! With kind regards qjwang -- next part -- An HTML

[Pw_forum] Lattice constant optimize

Dear pwscf users I want to optimize the lattice constant of ZnO use VC-relax,should I set the X-Iforce,Y-iforce,Z-iforce to 0 or 1 ? In my opinion ,I think they should be set to 0. does it right ? besides ,I want to know the reliability of this method .What's the criterion to know

[Pw_forum] The resulte of optimizing the ZnO lattice constant use vc-relax

Dear pwscf users I run vc-relax to optimize the lattice constant of ZnO unit cell,my input file and out file as follows: title = ZnOVC , calculation = 'vc-relax' , restart_mode = 'from_scratch' , pseudo_dir

[Pw_forum] how to visual the lattice consistant use xcrysden ?

Dear xcrysden users I want to know the detailed process of installing the xcrysden in my PC. Because after I installed the xcrysden ,I use it to see the structure of a out.file ,I found that the modules(AdvGeom and Properties) of xrysden can not use . Anybody who gives usefull

[Pw_forum] How to set the parameter of U in LDA+U

Dear pwscf users I want to do some LDA+U caculations of Mn adoped ZnO, but I don't know how to set the parameter of Hubbard_U(I) , Does anyone know the Hubbard U parameter of ZnO and Mn ? Any help will be greatly appreciated. Sincerely. Wang -- next part

[Pw_forum] How to compute surface energy and adsorbed energy ?

Dear pwscf users; Could someone tell me 'how to compute surface energy and adsorbed energy '? whether the surface energy is the whole energy or not ? I am looking forward to your advice . Thanks! -- next part -- An HTML attachment was scrubbed... URL: