[Pw_forum] Pw_forum Digest, Vol 27, Issue 47

[Stefano Baroni]

No problem. It is always difficult to imagine what others can do/think/ 
say ... Thank you for being with us (and for caring). SB

---
Stefano Baroni - SISSA, Trieste - swift text written and sent on the go

On 11/set/2009, at 21.43, Duy Le <ttduyle at gmail.com> wrote:

> Sorry, I think it was my fault. Last time I suggested someone to hit  
> "reply" instead of creating a new email starting with "in my last  
> email". I did not expect he/she used Digest Mode.
>
> Duy
>
> On Fri, Sep 11, 2009 at 3:10 PM, Stefano Baroni <baroni at sissa.it>  
> wrote:
> please, stop hitting "reply" to digest dispatches of forum posts.
> this practice results in the forum members' mailboxes to be  
> cluttered with garbage, and also decreases YOUR chance to get  
> meaningul and prompt responses to your posts (people tend to throw  
> into the wastebasket messages with generic subjects such as "  
> Pw_forum Digest, Vol 27, Issue 47")
> SB
>
>  causes nuisances to the mempers of the forum who have their  
> mailboxes cluttered with gar
>
> On Sep 11, 2009, at 3:23 PM, Shaptrishi Sharma wrote:
>
>> Hi Stefano,
>>
>> My nband value is 122 as my total number of atoms are 66 .of which  
>> 21 Hydrogen.And if I remove the option nelup and neldw, I got it as  
>> "too many bands are not converged" thus I increased my vaccum,  
>> however it still remains the same.
>>
>> Thanks
>> S
>>
>> On 9/11/09, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>  
>> wrote:
>> Send Pw_forum mailing list submissions to
>>         pw_forum at pwscf.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>>         http://www.democritos.it/mailman/listinfo/pw_forum
>> or, via email, send a message with subject or body 'help' to
>>         pw_forum-request at pwscf.org
>>
>> You can reach the person managing the list at
>>         pw_forum-owner at pwscf.org
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Pw_forum digest..."
>>
>>
>> Today's Topics:
>>
>>    1. Re: problem with charge density with xcrysden
>>       (Stefano de Gironcoli)
>>    2. [Fwd: Re:  problem with charge density with xcrysden]
>>       (Gabriele Sclauzero)
>>    3. Re: input file for isolated atom (Paolo Giannozzi)
>>    4. K Points and Band structures (Shaptrishi Sharma)
>>    5. Re: K Points and Band structures (Lorenzo Paulatto)
>>    6. Re: K Points and Band structures (Stefano de Gironcoli)
>>    7. Problem in spin polarisation (Shaptrishi Sharma)
>>    8. Re: Problem in spin polarisation (Stefano de Gironcoli)
>>    9. Re: Problem in spin polarisation (Duy Le)
>>   10. Re: Problem in spin polarisation (Stefano de Gironcoli)
>>   11. Re: Problem in spin polarisation (Paolo Giannozzi)
>>   12. The low usage of CUPs (wangqj1)
>>
>>
>> --- 
>> -------------------------------------------------------------------
>>
>> Message: 1
>> Date: Fri, 11 Sep 2009 11:57:37 +0200
>> From: Stefano de Gironcoli <degironc at sissa.it>
>> Subject: Re: [Pw_forum] problem with charge density with xcrysden
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <4AAA1F11.3000805 at sissa.it>
>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>> dear Dev Sharma
>>   the xsf file with the DATAGRID field IS NOT the output of pp.x!
>> Rather its name needs to be specified in variable fileout in the  
>> &plot
>> namelist of your density.in input
>>   Please read the documentation of pp.x code for the meaning of the
>> other variables.
>>   HTH
>>
>>    Stefano de Gironcoli - SISSA and DEMOCRITOS
>>
>> dev sharma wrote:
>> > hi 2 all,
>> >  I am trying to plot the charge density with the XCrysden, but  
>> when i
>> > am opening's XSF(file--> open structure--> open XSF(xcryden  
>> structure
>> > file)) file , generated by my calculations, it is showing the
>> > structure of my system. And i am not getting the   option tools-->
>> > DATA GRID as ready. Please help or advice ?? Thankful to all of  
>> you.
>> > What i did is listed below.
>> > I run my input file with command
>> > /home/physics/espresso-4.0.2/bin/pp.x  <density.inp> density.xsf
>> > and inputs of density.in <http://density.in> are
>> >  &inputpp
>> >   prefix  = 'yvo'
>> >  outdir  = '/home/physics/work/yvo/temp/',
>> > filplot = 'yvocharge'
>> >   plot_num= 0
>> >  /
>> >  &plot
>> >   nfile = 1
>> >  filepp(1) = 'yvocharge'
>> >   weight(1) = 1.0
>> >    iflag = 3
>> >   output_format = 5,
>> >  /
>> >
>> > with regards,
>> > Dev Sharma,
>> > University of Delhi,
>> >  
>> --- 
>> ---------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Fri, 11 Sep 2009 13:42:19 +0200
>> From: Gabriele Sclauzero <sclauzer at sissa.it>
>> Subject: [Pw_forum] [Fwd: Re:  problem with charge density with
>>         xcrysden]
>> To: PWscf Mailing List <pw_forum at pwscf.org>
>> Message-ID: <4AAA379B.4070804 at sissa.it>
>> Content-Type: text/plain; charset=iso-8859-1; format=flowed
>>
>> Forwarding e-mail from Emine. So I guess it may be a compatibility  
>> issue.
>>
>> GS
>>
>> -------- Original Message --------
>> Subject:        Re: [Pw_forum] problem with charge density with  
>> xcrysden
>> Date:   Fri, 11 Sep 2009 03:50:17 -0700 (PDT)
>> From:   e kb <eminekb at yahoo.com>
>> To:     sclauzer at sissa.it
>>
>>
>>
>>
>> The old version of xcrysden that i had didnt work with this line :
>>   > DATAGRID_3D_UNKNOWN
>> but with this one:
>>   > BEGIN_DATAGRID_3D_UNKNOWN
>>
>> I am not up to date on this but you can check it.
>> emine kucukbenli, SISSA, Italy
>>
>>
>>
>> --
>>
>>
>> o ------------------------------------------------ o
>> | Gabriele Sclauzero, PhD Student                  |
>> | c/o:   SISSA & CNR-INFM Democritos,              |
>> |        via Beirut 2-4, 34014 Trieste (Italy)     |
>> | email: sclauzer at sissa.it                         |
>> | phone: +39 040 3787 511                          |
>> | skype: gurlonotturno                             |
>> o ------------------------------------------------ o
>>
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Fri, 11 Sep 2009 13:44:13 +0200
>> From: Paolo Giannozzi <giannozz at democritos.it>
>> Subject: Re: [Pw_forum] input file for isolated atom
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <8F9E43BE-144C-4B5B-B984-327C99F59649 at democritos.it>
>> Content-Type: text/plain; charset=US-ASCII; format=flowed
>>
>>
>> On Sep 11, 2009, at 10:36 , Prasenjit Ghosh wrote:
>>
>> > (a) while doing calculations for any zero dimensions
>> > you should always set nosym =.true.
>>
>> for Gamma-point calculations it shouldn't make any
>> difference
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of Physics, University of Udine
>> via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
>>
>> ------------------------------
>>
>> Message: 4
>> Date: Fri, 11 Sep 2009 12:45:43 +0100
>> From: Shaptrishi Sharma <sh.shapt at gmail.com>
>> Subject: [Pw_forum] K Points and Band structures
>> To: pw_forum at pwscf.org
>> Message-ID:
>>         <a8a0c4080909110445j1699c8d7hccc7aeb11d00be5b at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Hi QEs users,
>>
>> Can anybody please help me in understanding what are the k  
>> points ?? I have
>> read books a lot but its difficult to understand.
>>
>> And also  how do we choose k points while performing a band structure
>> calculation in quantum espresso when we are having 330 atoms.
>>
>> Thanks
>>
>> S
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/54396d57/attachment-0001.htm
>>
>> ------------------------------
>>
>> Message: 5
>> Date: Fri, 11 Sep 2009 13:58:19 +0200
>> From: "Lorenzo Paulatto" <paulatto at sissa.it>
>> Subject: Re: [Pw_forum] K Points and Band structures
>> To: "PWSCF Forum" <pw_forum at pwscf.org>
>> Message-ID: <op.uz3cvhgda8x26q at paulax>
>> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>>
>> In data 11 settembre 2009 alle ore 13:45:43, Shaptrishi Sharma
>> <sh.shapt at gmail.com> ha scritto:
>>
>> > Can anybody please help me in understanding what are the k  
>> points ?? I
>> > have read books a lot but its difficult to understand.
>>
>> They are eigenvalues of the translation operator, T(R) where
>> R=n1*a1+n2*a2+n3*a3; a1,a2,a3 are the cell basis vectors and n1,n2,n3
>> integer numbers. The eigenvectors are, of course, the Bloch  
>> wavefunctions.
>>
>> Because the hamiltonian is periodic it commutes with the translation
>> operator, you can diagonalize both the hamiltonian and the  
>> translation
>> operator at the same time. As a consequence each Bloch wavefunction  
>> has a
>> well-defined energy (hamiltonian's eigenvalue) and k-point  
>> (translation
>> eigenvalue). Using both eigenvalues you can classify the states  
>> without
>> ambiguity, except where the bands cross.
>>
>> > And also  how do we choose k points while performing a band  
>> structure
>> > calculation in quantum espresso when we are having 330 atoms.
>>
>> It does not depend on the number of atoms.
>>
>> You have to test the convergence at fixed smearing. E.g. you choose a
>> smearing that's small enough for you, than you increase the number of
>> k-points until total energy converges. You may then try again for a
>> smaller/larger smearing and see if the results are consistent.
>>
>> I would advise starting with a smaller system, it would take ages  
>> to do it
>> on 330 atoms. Keep in mind that the number of k-points needed for an
>> accurate sampling is directly proportional to the size of the  
>> Brillouin
>> zone, hence inversely proportional to the size of the cell.
>>
>> E.g. if you estimate that 6x6x6 k-points converge a certain  
>> calculation
>> than 3x3x3 k-points will be converge a 2x2x2 supercell to exactly  
>> the same
>> level.
>>
>> Best regards
>>
>>
>> --
>> Lorenzo Paulatto
>> SISSA  &  DEMOCRITOS (Trieste)
>> phone: +39 040 3787 511
>> skype: paulatz
>> www:   http://people.sissa.it/~paulatto/
>>
>>      *** save italian brains ***
>>   http://saveitalianbrains.wordpress.com/
>>
>>
>> ------------------------------
>>
>> Message: 6
>> Date: Fri, 11 Sep 2009 13:59:05 +0200
>> From: Stefano de Gironcoli <degironc at sissa.it>
>> Subject: Re: [Pw_forum] K Points and Band structures
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <4AAA3B89.9020002 at sissa.it>
>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>> Shaptrishi Sharma wrote:
>> > Hi QEs users,
>> >
>> > Can anybody please help me in understanding what are the k  
>> points ?? I
>> > have read books a lot but its difficult to understand.
>> Please ask to any solid state physicist nearby.
>>
>> > And also  how do we choose k points while performing a band  
>> structure
>> > calculation in quantum espresso when we are having 330 atoms.
>> If you still have QE specific doubts after you have understood Bloch
>> theorem, Real and Reciprocal Space lattices, Brilloun Zone and the  
>> like
>> please  formulate them again, trying to be specific.
>> > Thanks
>> > S
>> Please provide your affilaition.
>>
>> Best regards,
>>
>> Stefano de Gironcoli - SISSA and DEMOCRITOS
>>
>> >  
>> --- 
>> ---------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> ------------------------------
>>
>> Message: 7
>> Date: Fri, 11 Sep 2009 13:04:08 +0100
>> From: Shaptrishi Sharma <sh.shapt at gmail.com>
>> Subject: [Pw_forum] Problem in spin polarisation
>> To: pw_forum at pwscf.org
>> Message-ID:
>>         <a8a0c4080909110504l4e812201wc964e7f71fc4a2e9 at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Hi QE users,
>>
>> In one of my previous mail, I have asked about the spin  
>> polarisation in a
>> sytem having odd number of electrons , (I have 21 hydrogen atoms in  
>> my
>> system ).
>>
>> As suggested I used nelup =11 and neldw = 10, however, it is  
>> showing me the
>> same error, as
>>
>> nelp out of range.
>> so what shall I do now??
>>
>> Thanks
>>
>> SS
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/3cbc0c0c/attachment-0001.htm
>>
>> ------------------------------
>>
>> Message: 8
>> Date: Fri, 11 Sep 2009 14:05:20 +0200
>> From: Stefano de Gironcoli <degironc at sissa.it>
>> Subject: Re: [Pw_forum] Problem in spin polarisation
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <4AAA3D00.6020106 at sissa.it>
>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>> what is your value for nbnd ?
>> stefano
>>
>> Shaptrishi Sharma wrote:
>> > Hi QE users,
>> >
>> > In one of my previous mail, I have asked about the spin  
>> polarisation
>> > in a sytem having odd number of electrons , (I have 21 hydrogen  
>> atoms
>> > in my system ).
>> >
>> > As suggested I used nelup =11 and neldw = 10, however, it is  
>> showing
>> > me the same error, as
>> >
>> > nelp out of range.
>> > so what shall I do now??
>> >
>> > Thanks
>> >
>> > SS
>> >
>> >
>> >  
>> --- 
>> ---------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> ------------------------------
>>
>> Message: 9
>> Date: Fri, 11 Sep 2009 08:16:52 -0400
>> From: Duy Le <ttduyle at gmail.com>
>> Subject: Re: [Pw_forum] Problem in spin polarisation
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>>         <8974d3b20909110516p4f2a7201y58e38d3a36a9d4a7 at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Add nelec to input
>> Please just reply instead of creating a new email starting with "In  
>> one of
>> my previous mail" so that all your emails and communications are  
>> ordered in
>> the same thread.
>>
>> :-)
>>
>> On Fri, Sep 11, 2009 at 8:05 AM, Stefano de Gironcoli <degironc at sissa.it 
>> >wrote:
>>
>> > what is your value for nbnd ?
>> > stefano
>> >
>> > Shaptrishi Sharma wrote:
>> > > Hi QE users,
>> > >
>> > > In one of my previous mail, I have asked about the spin  
>> polarisation
>> > > in a sytem having odd number of electrons , (I have 21 hydrogen  
>> atoms
>> > > in my system ).
>> > >
>> > > As suggested I used nelup =11 and neldw = 10, however, it is  
>> showing
>> > > me the same error, as
>> > >
>> > > nelp out of range.
>> > > so what shall I do now??
>> > >
>> > > Thanks
>> > >
>> > > SS
>> > >
>> > >
>> > >  
>> --- 
>> ---------------------------------------------------------------------
>> > >
>> > > _______________________________________________
>> > > Pw_forum mailing list
>> > > Pw_forum at pwscf.org
>> > > http://www.democritos.it/mailman/listinfo/pw_forum
>> > >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> --
>> --------------------------------------------------
>> Duy Le
>> PhD Student
>> Department of Physics
>> University of Central Florida.
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/0d71a230/attachment-0001.htm
>>
>> ------------------------------
>>
>> Message: 10
>> Date: Fri, 11 Sep 2009 14:24:18 +0200
>> From: Stefano de Gironcoli <degironc at sissa.it>
>> Subject: Re: [Pw_forum] Problem in spin polarisation
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <4AAA4172.7020306 at sissa.it>
>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>> I think that in this case you need to explicitly specify also the  
>> value
>> for nelec  because a test that 0<=nelup< =nelec
>> is performed before the default for nelec is calculated.
>> It should be fixed but it is not so straightforward as the default  
>> value
>> is presently defined much later.
>> stefano
>>
>> Shaptrishi Sharma wrote:
>> > Hi QE users,
>> >
>> > In one of my previous mail, I have asked about the spin  
>> polarisation
>> > in a sytem having odd number of electrons , (I have 21 hydrogen  
>> atoms
>> > in my system ).
>> >
>> > As suggested I used nelup =11 and neldw = 10, however, it is  
>> showing
>> > me the same error, as
>> >
>> > nelp out of range.
>> > so what shall I do now??
>> >
>> > Thanks
>> >
>> > SS
>> >
>> >
>> >  
>> --- 
>> ---------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> ------------------------------
>>
>> Message: 11
>> Date: Fri, 11 Sep 2009 14:35:30 +0200
>> From: Paolo Giannozzi <giannozz at democritos.it>
>> Subject: Re: [Pw_forum] Problem in spin polarisation
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID: <6132C5CA-B5C3-413F-ACFD-E31C9269D719 at democritos.it>
>> Content-Type: text/plain; charset=US-ASCII; format=flowed
>>
>>
>> On Sep 11, 2009, at 14:24 , Stefano de Gironcoli wrote:
>>
>> > It should be fixed
>>
>> or even better, removed, since there are alternative
>> and simpler methods to specify occupancies
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of Physics, University of Udine
>> via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
>>
>> ------------------------------
>>
>> Message: 12
>> Date: Fri, 11 Sep 2009 20:29:34 +0800 (CST)
>> From: wangqj1 <wangqj1 at 126.com>
>> Subject: [Pw_forum] The low usage of CUPs
>> To: pw_forum <pw_forum at pwscf.org>
>> Message-ID:
>>         <29861561.516411252672174463.JavaMail.coremail at bj126app106.126.com 
>> >
>> Content-Type: text/plain; charset="gbk"
>>
>> 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,  3.3%wa,  0.0%hi,   
>> 0.0%si,  0.0%st
>> Cpu2  :  0.0%us,  0.0%sy,  0.0%ni,100.0%id,  0.0%wa,  0.0%hi,   
>> 0.0%si,  0.0%st
>> Cpu3  :  0.7%us,  0.0%sy,  0.0%ni, 99.0%id,  0.3%wa,  0.0%hi,   
>> 0.0%si,  0.0%st
>> Cpu4  :  0.0%us,  0.0%sy,  0.0%ni,100.0%id,  0.0%wa,  0.0%hi,   
>> 0.0%si,  0.0%st
>> Cpu5  :  0.0%us,  0.3%sy,  0.0%ni, 99.7%id,  0.0%wa,  0.0%hi,   
>> 0.0%si,  0.0%st
>> Cpu6  :  0.0%us,  0.0%sy,  0.0%ni,100.0%id,  0.0%wa,  0.0%hi,   
>> 0.0%si,  0.0%st
>> Cpu7  :  0.0%us,  0.0%sy,  0.0%ni,100.0%id,  0.0%wa,  0.0%hi,   
>> 0.0%si,  0.0%st
>> Mem:   8048812k total,  7995856k used,    52956k free,   283692k  
>> buffers
>> Swap:  4192956k total,      124k used,  4192832k free,  7492420k  
>> cached
>>   PID USER      PR  NI  VIRT  RES  SHR S %CPU %MEM    TIME+  COMMAND
>>   4522 root      15  -5     0    0    0 S    5  0.0  17:59.16 nfsd
>>   2012 root      15  -5     0    0    0 S    1  0.0   6:29.01  
>> kjournald
>>   4404 root      20   0  104m  17m 5044 S    0  0.2  55:07.93 X
>>   4519 root      15  -5     0    0    0 S    0  0.0  18:05.58 nfsd
>>   4521 root      15  -5     0    0    0 S    0  0.0  16:55.33 nfsd
>>   5023 gdm       20   0  235m  31m  11m S    0  0.4  13:39.99 gdm- 
>> simple-gree
>>     1 root      20   0  1064  408  348 S    0  0.0   0:02.90 init
>>     2 root      15  -5     0    0    0 S    0  0.0   0:00.02 kthreadd
>>     3 root      RT  -5     0    0    0 S    0  0.0   0:00.00  
>> migration/0
>>     4 root      15  -5     0    0    0 S    0  0.0   0:00.22  
>> ksoftirqd/0
>>
>> The ifort ,MKL,and mpi I used is :
>> INTFC=/opt/intel/Compiler/11.0/081
>> INTMKL=/opt/intel/mkl/10.1.1.019
>> /opt/mpich2/bin/mpd
>> My machine model is as following :
>> processor       : 0
>> vendor_id       : GenuineIntel
>> cpu family      : 6
>> model           : 23
>> model name      : Intel(R) Xeon(R) CPU           E5410  @ 2.33GHz
>> stepping        : 10
>> cpu MHz         : 2327.489
>> cache size      : 6144 KB
>> physical id     : 0
>> siblings        : 4
>> core id         : 0
>> cpu cores       : 4
>> apicid          : 0
>> initial apicid  : 0
>> fpu             : yes
>> fpu_exception   : yes
>> cpuid level     : 13
>> wp              : yes
>> flags           : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr  
>> pge mca cmov
>> pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall  
>> nx lm constant
>> _tsc arch_perfmon pebs bts rep_good nopl pni monitor ds_cpl vmx est  
>> tm2 ssse3 cx
>> 16 xtpr dca sse4_1 lahf_lm
>> bogomips        : 4654.97
>> ...............
>> The pwscf version is espresso-4.0.3 .
>>
>> So , I want to know why the usage is so slow ?
>>     How can I solve this problem ? Anybody who meet the same  
>> problem ?
>> Your kind help will be appreciated !
>> Best regards
>> Q.J.Wang
>> XiangTan University
>>
>>
>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/e349a164/attachment.htm
>>
>> ------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>> End of Pw_forum Digest, Vol 27, Issue 47
>> ****************************************
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
> Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une  
> morale de la pensée - Jean Piaget
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> -- 
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/51e82436/attachment-0001.htm