[Pw_forum] Does not disk_io='low' work with calculation='bands'?

disk_io = 'default' would lower speed when model was huge~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110730/59b358ee/attachment.htm

[Pw_forum] Change of occupation number and cut3d

max, in PP/chdens.f90, then make pp.x. Good Luck. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-29 17:27:27,"Samuel Ponc?" wrote: Dear Quantum espresso user/developers, I have two questions: 1) Is it possible in pwscf to change "by hand" the occupation number ( and

[Pw_forum] strange error with monoclinic structure

How about changing your "prefix", in , or clean "outdir", in , too, before a new calculation? -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-28 23:04:05,"J?rg Buchwald" wrote: >Hi, >to get the shear modulus i performed some simulations w

[Pw_forum] Warnings And Errors in Compilation of QHA......

command "yum install libm.so.*"(run it as root) in terminate. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-25 19:05:33,"zafar rasheed" wrote: Dear All I try best to compile QHA but can not create *.x files. Now I have fedora core 14. Will any body help me. I thi

[Pw_forum] PHONON error with trans=.false. and elph=.true.

Were there any error report in your terminate, such like"Segment fault" ? -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-25 13:20:19,"???" wrote: I am trying to calculate the electron-phonon coupling with PHONON 4.2.1. I modified the program to work with elph=.tr

[Pw_forum] problem with creating the pseudopotential of Zn

2.00 4P 2 1 1.00 0.00 1.80 2.10 -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-23 16:45:13,"Robin H" wrote: Hi,everyone.I have tried many times to creat the PP of Zn,but the problems come out everytime.Even if I correct the one,then there will be anthoer

[Pw_forum] ph.x cannot reach convergence within 100 steps

and strucutre, X(100) still had imaginary frequency (also about -80 cm^-1). Then, may I make a conclusion that this structure or composition is unstable? Looking forward to your reply. Best Regards. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-17 15:39:13,"Eyvaz Isaev" wrote: > I

[Pw_forum] Input file for MgB2C2.

. 0 C3 +016 g 0.1245(2) 0.1750(1) 0.2231(1) 1. 0 -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-17 15:54:23?"Hongsheng Zhao" wrote: >On 07/17/2011 02:38 PM, Eyvaz Isaev wrote: >> >> > I want to construct the cor

[Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?

Phonon calculation (ph.x, q2r.x, matdyn.x in PH folder) + QHA method~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-16 21:37:23?"bamidele ibrahim" wrote: Dear all, I am interested in studying the effect of temperature on the vibrational contribution to the free energy

[Pw_forum] ph.x cannot reach convergence within 100 steps

of alpha_mix(1) and nmix_ph for a better convergent. Thank you, again ^_^ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-16 16:39:40?"Eyvaz Isaev" wrote: Hi, >Recently, I am trying to calculate phonon dispersion via ph.x. However, in >some cases, ph.x cannot reach conver

[Pw_forum] Request for gfortran4.3

it for a better speed of downloading -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-17 14:48:25?"zafar rasheed" wrote: Dear All I need gfortran 4.3 compiler. I try it from gnu site but due to server problem at my end I cannot download it. Will any body send it to me? I am using fedor

[Pw_forum] ph.x cannot reach convergence within 100 steps

-point (4 q-points in 3x3x3 case). Are there any methods to solve this problem? Any suggestion will be welcome. Calculations were used GGA-PBE USPP. This is my input file: cat >W25.relax.in <W.relax.out echo -e " DONE" cat >W.ph.in <W.ph.out echo -e " DONE" --

[Pw_forum] QE installation probelm in linux PC (Red hat EL)

Why not try: /opt/intel/bin/compilervars.sh ia32 ./configure FC=ifort ? I saw you have installed intel fortran compiler. Or, if you do not want to change from gfortran to ifort, you can also try the parameter: ./configure FFLAGS=-O0 Good Luck. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea

[Pw_forum] phonon_dos.x not created........

generate_tetra.o det3.o det4.o \ Tetrahedra.o Integration.o ... -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-13 19:22:09?"zafar rasheed" wrote: Dear Users I want to use QHA for thermodynamic properties. I change fortran compiler ifort to gfortran (fedora core 7)in makefile

[Pw_forum] assistance with QHA

For the First question: Please read the scripts in QHA/Examples carefully, or you can just modify the scripts for your model. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-13 02:20:00?"Guntram Schmidt" wrote: >Dear All, > >i've two questions concerning the

[Pw_forum] from matdyn : error # 49

Please modify flfrc line from flfrc = Al4.fc to flfrc = 'Al4.fc' It is a small careless mistake~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-13 22:47:39?"Guntram Schmidt" wrote: >Dear All, > >I'm trying to get QHA working on our clusters. >When

[Pw_forum] Charge Density

As shown in /Doc/Input_PP.*, ei(j) is the vector (lattice line), and x0(j) the origin of line (intersection of two lattice line). -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-04 18:47:51?"Mehrnoosh Hazrati" wrote: Hi everyone, I need to calculate the char

[Pw_forum] how to calculate elastic constants

. Mehl, J.E., Osburn, D.A. Papaconstantopoulos, B.M. Klein, Phys. Rev. B 41(1990) 10311 -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-06-30 10:40:56?"bamidele ibrahim" wrote: Dear all, I have two questions which i needed an assistance on how to go about it. I will be deli

[Pw_forum] q not allowed while using q2r.x

r vc-relax, q-vectors were not exact (0,0,0), (0,0,1/3), (0,1/3,1/3) and (1/3,1/3,1/3) for SC structure at q-mesh of 3x3x3. After changing lattice parameter by hand in a new scf calculation, " q not allowed " problem has been overcome. Best Regards. -- GAO Zhe CMC Lab, MSE, SNU, Seoul,

[Pw_forum] how to choose ibrav

is a very important and foundamental thing in this area. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-06-24 15:25:10?"tian kong" wrote: i have read the help document about INPUT_PW.htm again and again, but since i'm a newbie, i still don't know whice one i should choose. can y

[Pw_forum] q not allowed while using q2r.x

6 q= 0. 0. 0.33345931 %% from init : error # 1 q not allowed %% The structure is SC with 8 atoms. What should I do to avoid such a problem and overcome it? Thank you. --

[Pw_forum] How we can create Supercell from atomic positions of unit cell?

There are two choices. First, you'd better learn crystallography well, and calculate the CELL_PARAMTERS and atoms positions by yourself. Second, you can use the program spacegroup in ELK FP-LAPW code to find them. At 2011-06-13 20:44:09?"zafar rasheed" wrote: Hi I am PhD scholar

[Pw_forum] how to get fermi energy for semiconductor in pwscf calculation

this slide show: http://quantum-espresso.org/wiki/images/9/97/Ucsb_sn_lec1.pdf At 2011-06-10 15:07:34?"bamidele ibrahim" wrote: Thanks for that information. But, using occupations='smearing' , what should the smearing='???' be. also, how do i get the degauss='??' value. --- OnThu, 6/9/1

[Pw_forum] how to get fermi energy for semiconductor in pwscf calculation

You can try to use smearing in scf calculation by adding occupations='smearing' in namelist. At 2011-06-10 13:31:45?"bamidele ibrahim" wrote: dear all, I am working on some semiconductor materials, i want to plot there band structure. After running the scf,nscf and band calculations. To

[Pw_forum] Strange message when running the svn version of pwgui for the first time.

. - GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-06-09 02:00:59?"Hongsheng Zhao" wrote: >Hi all, > >I use the following following command to obtain the svn version of espresso: > >werner at debian:~$ svn checkout >svn://scm.qe-forg

[Pw_forum] Running parallel in some example of 2 cup is wrong?

In example 03, the first step is a calculation of CO atGAMMA point. Thus, you cannot use more than one pool to run it. Why not trympiexec -n 8 pw.x -npool 1 and see how it goes? -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-05-26 22:35:08?lucking-pine wrote: My computer is 2 cpu

[Pw_forum] Caculation of Graphene's phonon dispersion and pdos

According to my experience, phonon calculation is very sensitive to the groud state. Therefore, a strict relax (by pw.x) is required before using ph.x, for example, higher cut-off, more k-points and smaller threshold. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-05-26 17:15:53?yhho

[Pw_forum] PlotPhon run example failed!

In my opinion, the error is this: set arrow nohead from 0.5, E_min to 0.5, E_max lw 3 I am not familiar with gnuplot, but after all, you can still plot the file "Frequency" by other software such as xmgrace or ROOT. At 2011-05-26 09:37:05?lucking-pine wrote: Hi, Recently,I learn

[Pw_forum] installing QE

Installing OpenMPI or MPICH2 firstly, then you can compile parrallel version PWscf. When you run it with multi-cores, using mpirun -n $CoreNum pw.x -npool $PoolNum At 2011-05-25 12:55:10?"vicky singh" wrote: Hi I have recently got a new system with i5 processor. Since it has 4 processor how

[Pw_forum] Problems about QHA

There is two problems as I known. First, gfortran cannot deal with the non-integer temperature step, so you would receive some warnings. Second, try to ignore the compiling option '-static' in makefile, since both of ifort 2011 and gfortran is not seemed to support '-static' parameter. At

[Pw_forum] Drawing the DOS

Sorry, it should be example08, which is about DOS, PDOS and Fermi Surface calculation for Ni. At 2011-04-28 14:01:39?"GAO Zhe" wrote: Please read the example 05 for both DOS and PDOS~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-04-27 22:41:22?"kangbugy" wrote:

[Pw_forum] Drawing the DOS

Please read the example 05 for both DOS and PDOS~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-04-27 22:41:22?"kangbugy" wrote: Hi. I have a poor probelm. I want to draw a density of state. How can I draw DOS. In advance, thank your for your reply. --

[Pw_forum] (Solved) Re: file reading error while using pp.x

I am sorry about previous e-mail. The problem was caused by mycareless~ I should set the parameterfilepp(1) as a file name instead of 1~ At 2011-04-26 11:47:44?"GAO Zhe" wrote: Dear QE developers and users: I used pp.x to show the charge density of my structure: TiC (100) surface

[Pw_forum] file reading error while using pp.x

;TiC.pp.out echo "done" Is this problem cased by huge size of charge density file? How could I overcome this problem? Best Regards. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.i

[Pw_forum] Parallel configure does not work

Put your MPI binary directory into environment variable. For example, if your OpenMPI installed at ~/OpenMPI, then you can add PATH=$PATH:~/OpenMPI/bin into the end of file ~/.bashrc and re-config QE again. BTW: it may be better that OpenMPI was also compiled by ifort. At 2011-04-16

[Pw_forum] Advanced error report about vc-relax of pw.x

Thank you very much, Prof. Giannozzi. I added nr1 = 32, nr2 = 32, nr3 = 32 in the namecard of SYSTEM, then the vc-relax works well. At 2011-04-12 21:17:11?"Paolo Giannozzi" wrote: >On Tue, 2011-04-12 at 14:34 +0800, GAO Zhe wrote: > >> from sym_rho_init_she

[Pw_forum] Advanced error report about vc-relax of pw.x

% stopping ... Unfortunately, I cannot understand the meaning of error info.. Would you like to kindly helping me out? I really do not have any idea about this error~~~ Best Regards. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML

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