Re: [Pw_forum] optB86b-vdW pseudopotential
you should use "input_dft="vdw-df-ob86". (see QE/Modules/funct.f90) 在2016-07-27 03:54:41,plgong写道： > Hi all, > > I want to make calculations using optB86b-vdW functional. If I > understand correctly, I just need to specify 'vdw-DF' in input_DFT and > use a pseudopotentials generated with the optB86b functional? > > If so, is there an available database for optB86b pseudopotentials? I > wasn't able to find one. > Otherwise, could you suggest me any good references explaining the > basics of pseudopotentials and pseudopotential generation? > > Thank you very much > > > Matthieu Fortin-Deschênes > Polytechnique Montréal > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] highest occupied state
you should see how to calculate the workfunction where you can get the vacuum level through potential distribution along some direction. 在2016-07-26 23:45:34，plgongplg...@theory.issp.ac.cn写道： Dear users, I would like to calculate the highest occupied state energy of a nano-structure with respect to the vacuum level. I took vacuum about 20A, if I increase the vacuum the total energy and gap do not change but the highest occupied and the lowest occupied states will be shifted up with a same amount. I can't understand the meaning of this energy shift, how can I calculate these energy respect to the vacuum level? I really appreciate your help in advance. WBR -NN Teran uni ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Band gap hybrid functionals
you can obtained band structure using hse method, but first you must modify your K_points in your inputfile like the method using vasp! 在2015-11-11 18:13:41，plgongplg...@theory.issp.ac.cn写道： Hey, I've tried searching the forum, and I haven't come across a way to calculate the band gap in a material using the hybrid functionals. I know you can't do nscf calculations, but is there any simple way to calculate the band gap for a material using scf simulations? Thanks, Phil ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] DOS calculations
Hi, you should modify "DelataE" in your file with "DeltaE". Good luck! PL Gong 在2015-05-24 18:47:15，plgongplg...@theory.issp.ac.cn写道： Dear all, I am trying to run DOS calculations for ceria and I am getting this error though I am using &dos as required. I am new to using QE and to DFT calcualtions in general so can anyone let me know what's wrong, please. The error : Program DOS v.5.1.2 starts on 24May2015 at 12:39:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 *** namelist &inputpp no longer valid: please use &dos instead %% Error in routine dos (5010): reading dos namelist %% stopping ... === = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 619 RUNNING AT CELSIUS-M470-2 = EXIT CODE: 1 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES === My input is &dos outdir='/home/dft/Desktop/Test/atom', prefix='ceria_examp' DelataE=.1, filedos='dout.dos' / EOF I am using the verison: QE 5.1.2 Thank you in advance, Sara Kilany ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Calculation on carriers density
Dear pwscf users, As I know, when conductive bands or valance bands pass fermi level, we can use DOS to obtain carriers. But the situation changes with muti-bands pass fermi level. Do anyone know how to calculate the carriers (holes and electrons) density when many bands pass fermi level? Someone suggested to calculate fermi surface in BZ, but I have no idea to get carriers density so far. Please help me at your free time. Truely PL Gong -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Visualizing charge density (pp.x)
hi, you can try xcryden software. Good luck! 在2015-05-11 05:15:52，plgongplg...@theory.issp.ac.cn写道： What is the recommended program to use in order to visualize charge density acquired from using pp.x? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] xc functional
Dear pwscf_users, Can anyone know that how to Simultaneously use two konds of xc functional, such as M06l and PBEsol. Do I need to produce them by which software? Truely PL Gong -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Tb09-MetaGGA convergence problem
Dear Éric Germaneau,
I use TB09 to calculate the gap of black phosphorus. I read some paper of
using mBJ and
they showed good results in agreement with experimental results. They used PAW
with mBj using
VASP soferware, thus, I want to make it come true in QE.
Truely
PL Gong
> -原始邮件-
> 发件人:"Éric Germaneau"
> 发送时间:2015年4月9日 星期四
> 收件人:"PWSCF Forum"
> 抄送:
> 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem
>
> Some PP will work some won't.
> Do everything go well using other GGA or LDA functionals?
> What do you want to use TB09 for ? and Why?
> It's very tricky to use it you know.
>
>
> On 04/09/2015 02:46 PM, plgong wrote:
>
> > Dear Éric Germaneau,
> > I used your input file (Si.pbe-rrkj.UPF) to do a test, but it reported
> > error and stopped lastly.
> >
> > k = 0.4583 0.4583 0.4583 band energies (ev):
> >
> >
> >
> >
> > **
> >
> > highest occupied, lowest unoccupied level (ev): -1104.4202-1136.6919
> >
> >
> > MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
> > {0,0}: On entry to
> > DSTEQR parameter number -14 had an illegal value
> > {1,1}: On entry to
> > DSTEQR parameter number -14 had an illegal value
> >
> > What is wrong?
> >
> >
> > And I used the Si.pbe-n-nc.UPF and it still deverge (Error in routine
> > c_bands (1):
> > too many bands are not converged). In this test, I just replace pp
> > file without changing
> > other paremeters. I have done too much tests on Ecutoff and K_points, but
> > the problem still holds.
> >
> >
> >
> > Please help me sovle it, thanks in anvance!
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > > -原始邮件-
> > > 发件人:"Éric Germaneau"
> > > 发送时间:2015年4月9日 星期四
> > > 收件人:"PWSCF Forum"
> > > 抄送:
> > > 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem
> > >
> > > well, I don't think your input file is suitable.
> > > First, IONS part is useless for scf calculation, second your ecutwfc is
> > > likely too small.
> > > What people usually do is to perform runs with different value of ecutwfc
> > > and ecutrho and see when the calculation get converged.
> > > I don't think you have read well enough the tutorials available online.
> > > Before using TB09 functional you have to make sure everything goes well
> > > with a regular one.
> > > You definitely have to read more about what you are doing.
> > >
> > >
> > > On 04/08/2015 01:53 PM, plgong wrote:
> > >
> > >
> > > > Dear Éric Germaneau,
> > > > Thanks for you reply.
> > > >
> > > > My inputfile is,
> > > > &CONTROL
> > > > calculation = 'scf' ,
> > > > restart_mode = 'from_scratch' ,
> > > > outdir = './tmp' ,
> > > > pseudo_dir = './' ,
> > > > verbosity='high',
> > > > prefix = 'graphene' ,
> > > > nstep=200
> > > > /
> > > > &SYSTEM
> > > >ibrav =0,
> > > > nat = 2
> > > > ntyp = 1,
> > > > celldm(1)=1.89,
> > > > ecutwfc= 30, input_dft='tb09'
> > > >nosym = .false. ,
> > > > tot_charge = 0.00,
> > > > occupations = 'fixed', nbnd=24
> > > > /
> > > > &ELECTRONS
> > > > conv_thr = 1.D-5 ,
> > > > mixing_mode = 'plain' ,
> > > > mixing_beta = 2.0D0 , mixing_ndim=12
> > > > diagonalization = 'cg' ,
> > > > /
> > > > &IONS
> > > > ion_dynamics = 'bfgs' ,
> > > >pot_extrapolation = 'second_order' ,
> > > >wfc_extrapolation
Re: [Pw_forum] Tb09-MetaGGA convergence problem
Dear Éric Germaneau,
I used your input file (Si.pbe-rrkj.UPF) to do a test, but it reported
error and stopped lastly.
k = 0.4583 0.4583 0.4583 band energies (ev):
**
highest occupied, lowest unoccupied level (ev): -1104.4202-1136.6919
MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
{0,0}: On entry to
DSTEQR parameter number -14 had an illegal value
{1,1}: On entry to
DSTEQR parameter number -14 had an illegal value
What is wrong?
And I used the Si.pbe-n-nc.UPF and it still deverge (Error in routine c_bands
(1):
too many bands are not converged). In this test, I just replace pp file
without changing
other paremeters. I have done too much tests on Ecutoff and K_points, but the
problem still holds.
Please help me sovle it, thanks in anvance!
> -原始邮件-
> 发件人:"Éric Germaneau"
> 发送时间:2015年4月9日 星期四
> 收件人:"PWSCF Forum"
> 抄送:
> 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem
>
> well, I don't think your input file is suitable.
> First, IONS part is useless for scf calculation, second your ecutwfc is
> likely too small.
> What people usually do is to perform runs with different value of ecutwfc and
> ecutrho and see when the calculation get converged.
> I don't think you have read well enough the tutorials available online.
> Before using TB09 functional you have to make sure everything goes well with
> a regular one.
> You definitely have to read more about what you are doing.
>
>
> On 04/08/2015 01:53 PM, plgong wrote:
>
> > Dear Éric Germaneau,
> > Thanks for you reply.
> >
> > My inputfile is,
> > &CONTROL
> > calculation = 'scf' ,
> > restart_mode = 'from_scratch' ,
> > outdir = './tmp' ,
> > pseudo_dir = './' ,
> > verbosity='high',
> > prefix = 'graphene' ,
> > nstep=200
> > /
> > &SYSTEM
> >ibrav =0,
> > nat = 2
> > ntyp = 1,
> > celldm(1)=1.89,
> > ecutwfc= 30, input_dft='tb09'
> >nosym = .false. ,
> > tot_charge = 0.00,
> > occupations = 'fixed', nbnd=24
> > /
> > &ELECTRONS
> > conv_thr = 1.D-5 ,
> > mixing_mode = 'plain' ,
> > mixing_beta = 2.0D0 , mixing_ndim=12
> > diagonalization = 'cg' ,
> > /
> > &IONS
> > ion_dynamics = 'bfgs' ,
> >pot_extrapolation = 'second_order' ,
> >wfc_extrapolation = 'second_order' ,
> > /
> > ATOMIC_SPECIES
> > Si 12.01000 Si.pz-vbc.UPF
> > K_POINTS automatic
> > 12 12 12 1 1 1
> > CELL_PARAMETERS
> >0.000 2.7153500 2.7153500
> >2.7153500 -0.001 2.7153500
> >2.7153500 2.7153499 -0.000
> > ATOMIC_POSITIONS (crystal)
> > Si 0. 0. 0.
> > Si 0.2500 1.2502 0.2501
> >
> > My outfile is,
> >Program PWSCF v.5.1.2 starts on 8Apr2015 at 13:55:52
> >
> > This program is part of the open-source Quantum ESPRESSO suite
> > for quantum simulation of materials; please cite
> > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> > URL http://www.quantum-espresso.org";,
> > in publications or presentations arising from this work. More details
> > at
> > http://www.quantum-espresso.org/quote
> >
> > Parallel version (MPI), running on 1 processors
> > Waiting for input...
> > Reading input from standard input
> > Warning: card &IONS ignored
> > Warning: card ION_DYNAMICS = 'BFGS' , ignored
> > Warning: cardPOT_EXTRAPOLATION = 'SECOND_ORDER' , ignored
> > Warning: cardWFC_EXTRAPOLATION = 'SECOND_ORDER' , ignored
> > Warning: card / ignored
> &
Re: [Pw_forum] Tb09-MetaGGA convergence problem
Dear Éric Germaneau, Thanks for you reply. My inputfile is, &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './tmp' , pseudo_dir = './' , verbosity='high', prefix = 'graphene' , nstep=200 / &SYSTEM ibrav =0, nat = 2 ntyp = 1, celldm(1)=1.89, ecutwfc= 30, input_dft='tb09' nosym = .false. , tot_charge = 0.00, occupations = 'fixed', nbnd=24 / &ELECTRONS conv_thr = 1.D-5 , mixing_mode = 'plain' , mixing_beta = 2.0D0 , mixing_ndim=12 diagonalization = 'cg' , / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / ATOMIC_SPECIES Si 12.01000 Si.pz-vbc.UPF K_POINTS automatic 12 12 12 1 1 1 CELL_PARAMETERS 0.000 2.7153500 2.7153500 2.7153500 -0.001 2.7153500 2.7153500 2.7153499 -0.000 ATOMIC_POSITIONS (crystal) Si 0. 0. 0. Si 0.2500 1.2502 0.2501 My outfile is, Program PWSCF v.5.1.2 starts on 8Apr2015 at 13:55:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' , ignored Warning: cardPOT_EXTRAPOLATION = 'SECOND_ORDER' , ignored Warning: cardWFC_EXTRAPOLATION = 'SECOND_ORDER' , ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = TB09 ( 0 0 0 0 0 3) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info sticks: dense smooth PW G-vecs:dense smooth PW Sum 433 433151 5985 59851243 bravais-lattice index =0 lattice parameter (alat) = 1.8900 a.u. unit-cell volume = 270.3291 (a.u.)^3 number of atoms/cell =2 Best wishes P L Gong > -原始邮件- > 发件人:"Éric Germaneau" > 发送时间:2015年4月8日 星期三 > 收件人:"PWSCF Forum" > 抄送: > 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem > > i'm not sure whether you are using the TB09, check the beginning of the > outfile. > As soon as I've time, I'll make the test myself. > Can you share your input file ? > I think you are using TPSS pseudopotential not TB09. > > > On 04/08/2015 09:05 AM, plgong wrote: > > > Dear Éric Germaneau, > > I did a test on gap of Silicon using tb09. This time I used a another > > pseudopotential (Si.tpss-mt.UPF) > > and it converged lastly. But the gap converged to 1.75 eV, larrger than > > experimental results （1.17eV）. > > I saw a literature on the gap calculaion with MBJ (tb09) for silicon, and > > it showed that theoretical results coincide with that in experiment. I an > > confused. > > A few days ago, I tried to installed the libxc linked to QE, and my > > procedure was the following, > > 1. intall libxc; > > 2. install QE and modify make.sys, > > (DFLAGS = -D__LIBXC -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK > > $(MANUAL_DFLAGS > > LD_LIBS = -L/home/plgong/software/QE512/libxc-2.2.2/lib -lxcf90 -lxc) > > The above make QE linkig libxc sucessfully. > > But, I have a question: I do not understand the tips > > 1. m
Re: [Pw_forum] Tb09-MetaGGA convergence problem
Dear Éric Germaneau, I did a test on gap of Silicon using tb09. This time I used a another pseudopotential (Si.tpss-mt.UPF) and it converged lastly. But the gap converged to 1.75 eV, larrger than experimental results （1.17eV）. I saw a literature on the gap calculaion with MBJ (tb09) for silicon, and it showed that theoretical results coincide with that in experiment. I an confused. A few days ago, I tried to installed the libxc linked to QE, and my procedure was the following, 1. intall libxc; 2. install QE and modify make.sys, (DFLAGS = -D__LIBXC -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS LD_LIBS = -L/home/plgong/software/QE512/libxc-2.2.2/lib -lxcf90 -lxc) The above make QE linkig libxc sucessfully. But, I have a question: I do not understand the tips 1. move to libxc, getting rid of all duplicated functionals, keeping only those that are not available in libxc; 2. add the possibility to use any functional from libxc (currently only a few can be used). This may require serious restructuring work in our XC functional (il-)logic, that has become clumsy, obscure and redundant. Whether the above installation leads to larger gap in my test? Best wishes P L Gong > -原始邮件- > 发件人:"Éric Germaneau" > 发送时间:2015年4月8日 星期三 > 收件人:"PWSCF Forum" > 抄送: > 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem > > I'll install it and make the test. > Just give me some little time please. > > > On 04/07/2015 08:44 PM, plgong wrote: > > > Dear pwscf_user, > > Recently, I used the tb09 (Meta-GGA) in the version of QE5.1.2, but it > > aways did not converge. > > The error is like, > > 'Error in routine cdiaghg (23): > > eigenvectors failed to converge' > > > > I have performed too much tests on Ecutoff, k_points, degauss, as well as > > reduce mixing. What should I do? > > > > > > My input file is, > > > > &CONTROL > > calculation = 'scf' , > > restart_mode = 'from_scratch' , > > outdir = './tmp' , > > pseudo_dir = './' , > > verbosity='high', > > prefix = 'graphene' , > > / > > &SYSTEM > >ibrav =0, > > nat = 2 > > ntyp = 1, > > celldm(1)=1.89, > > ecutwfc= 60 > > input_dft='tb09' > >nosym = .false. , > > tot_charge = 0.00, > > occupations = 'fixed', nbnd=24 > > / > > &ELECTRONS > > conv_thr = 1.D-7 , > > mixing_mode = 'plain' , > > mixing_beta = 0.1D0 , mixing_ndim=12 > > diagonalization = 'cg' , > > / > > &IONS > > ion_dynamics = 'bfgs' , > >pot_extrapolation = 'second_order' , > >wfc_extrapolation = 'second_order' , > > / > > ATOMIC_SPECIES > > Si 12.01000 Si.pz-vbc.UPF > > K_POINTS automatic > > 12 12 12 0 0 0 > > CELL_PARAMETERS > >0.000 2.7153500 2.7153500 > >2.7153500 -0.001 2.7153500 > >2.7153500 2.7153499 -0.000 > > ATOMIC_POSITIONS (crystal) > > Si 0. 0. 0. > > Si 0.2500 1.2502 0.2501 > > > > > > > > PL Gong > > -- > > > > > > Addr: Institute of Solid State Physics, Chinese Academy of > > Sciences, Hefei, Anhui 230031, China > > Tel: +86-551-65591591(office), 18756086113(cell phone) > > Email: plg...@theory.issp.ac.cn > > > > > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Éric Germaneau (艾海克), Specialist > Center for High Performance Computing > Shanghai Jiao Tong University > Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China > Email:german...@sjtu.edu.cnMobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Tb09-MetaGGA convergence problem
Dear pwscf_user, Recently, I used the tb09 (Meta-GGA) in the version of QE5.1.2, but it aways did not converge. The error is like, 'Error in routine cdiaghg (23): eigenvectors failed to converge' I have performed too much tests on Ecutoff, k_points, degauss, as well as reduce mixing. What should I do? My input file is, &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './tmp' , pseudo_dir = './' , verbosity='high', prefix = 'graphene' , / &SYSTEM ibrav =0, nat = 2 ntyp = 1, celldm(1)=1.89, ecutwfc= 60 input_dft='tb09' nosym = .false. , tot_charge = 0.00, occupations = 'fixed', nbnd=24 / &ELECTRONS conv_thr = 1.D-7 , mixing_mode = 'plain' , mixing_beta = 0.1D0 , mixing_ndim=12 diagonalization = 'cg' , / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / ATOMIC_SPECIES Si 12.01000 Si.pz-vbc.UPF K_POINTS automatic 12 12 12 0 0 0 CELL_PARAMETERS 0.000 2.7153500 2.7153500 2.7153500 -0.001 2.7153500 2.7153500 2.7153499 -0.000 ATOMIC_POSITIONS (crystal) Si 0. 0. 0. Si 0.2500 1.2502 0.2501 PL Gong -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] how to install QE linking with libxc
Dear professor, I want to use libxc linked to QE5.1.2, but in failed. I have done this, "Compile with -D__LIBXC, link with libxc: -L/dir/where/libxc/is -lxcf90 -lxc", but the problem come up. Please help me to install QE linking with libxc. Error like, pwscf.o libpw.a ../../Modules/libqemod.a ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/lapack-3.2/lapack.a /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/BLAS/blas.a ../../flib/flib.a(functionals.o): In function `pw_': /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:374: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:375: undefined reference to `xc_f90_lda_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:376: undefined reference to `xc_f90_func_end_' ../../flib/flib.a(functionals.o): In function `slater_': /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:31: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:32: undefined reference to `xc_f90_lda_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:33: undefined reference to `xc_f90_func_end_' ../../flib/flib.a(functionals.o): In function `pz_': /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:169: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:170: undefined reference to `xc_f90_lda_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:171: undefined reference to `xc_f90_func_end_' ../../flib/flib.a(functionals.o): In function `pw_': /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:374: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:375: undefined reference to `xc_f90_lda_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:376: undefined reference to `xc_f90_func_end_' ../../flib/flib.a(functionals.o): In function `pbex_': /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1011: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1012: undefined reference to `xc_f90_gga_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1013: undefined reference to `xc_f90_func_end_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1016: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1017: undefined reference to `xc_f90_lda_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1018: undefined reference to `xc_f90_func_end_' ../../flib/flib.a(functionals.o): In function `pbec_': /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1222: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1223: undefined reference to `xc_f90_gga_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1224: undefined reference to `xc_f90_func_end_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1226: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1227: undefined reference to `xc_f90_lda_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1228: undefined reference to `xc_f90_func_end_' ../../flib/flib.a(metagga.o): In function `tpsscxc_': /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:57: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:59: undefined reference to `xc_f90_mgga_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:60: undefined reference to `xc_f90_func_end_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:68: undefined reference to `xc_f90_func_init_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:70: undefined reference to `xc_f90_mgga_exc_vxc_' /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:71: undefined reference to `xc_f90_func_end_' ../../flib/flib.a(metagga.o): In function `tb09cxc_': /home/plgong/S
[Pw_forum] Exchange-correlation correction
Dear pw_users, Can anyone know that how to use two kinds of Exchange-correlation correction in scf calculation, such as, "input_dft='optB88-vdW', input_dft='m06l'. Please help me at a time most convenient to you. P. L. Gong -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] libxc with QE
Dear Eirc， Thanks again. Can you tell me the command of building QE using the library? Whether is it like "--with-internal-blas = "? truely P. L. Gong Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China > -原始邮件- > 发件人:"Éric Germaneau" > 发送时间:2015年4月3日 星期五 > 收件人:"PWSCF Forum" > 抄送: > 主题:Re: [Pw_forum] libxc with QE > > Libxc is a library which is called by QE. > you don't need to touch the f90 files. > just install Libxc, then build QE using the library. > > > On 04/03/2015 08:10 AM, plgong wrote: > > > Dear Eirc, > > Thanks for your quick reply. I found the link you provided, but I do > > not find that libxc would surport > > QE. However, I see libxc.f90 in QE5.1.2/Modules/libxc.f90. Do you know how > > to link the libxc to QE? > > Please help me at a time most convenient to you. > > > > Best wishes > > > > P. L. Gong > > > > Addr: Institute of Solid State Physics, Chinese Academy of > > Sciences, Hefei, Anhui 230031, China > > > > > > > > > > > > > -原始邮件- > > > 发件人:"Éric Germaneau" > > > 发送时间:2015年4月3日 星期五 > > > 收件人:"PWSCF Forum" > > > 抄送: > > > 主题:Re: [Pw_forum] libxc with QE > > > > > > Gong, > > > > > > As the message clearly says you need Libxc to be installed. > > > If you had googled it you would have found the following link: > > > > > > > > > > http://www.tddft.org/programs/octopus/wiki/index.php/Libxc > > > > Éric. > > > > On 04/02/2015 07:32 PM, plgong wrote: > > > > > > > > > > Dear professor, > > > >Recenetly, I found that tb09 (meta-GGA) can ue used in the version > > > > of QE 5.1.2, but when I run an > > > > example, it reported that, > > > > "Error in routine tb09 (1): > > > > need libxc > > > > > > > > %% > > > > > > > > stopping ... > > > > > > > > > > > > %% > > > > Error in routine tb09 (1): > > > > need libxc > > > > " > > > > I have used "input_dft='tb09' in my inputfile. > > > > > > > > I have no idea about libxc, Do I need to install it? How can I do? > > > > pPlease help me at a time most convenient to you. > > > > > > > > Best wishes > > > > > > > > P. L. Gong > > > > > > > > Addr: Institute of Solid State Physics, Chinese Academy of > > > > Sciences, Hefei, Anhui 230031, China > > > > > > > > > > > > -- > > > > > > > > > > > > Addr: Institute of Solid State Physics, Chinese Academy of > > > > Sciences, Hefei, Anhui 230031, China > > > > Tel: +86-551-65591591(office), 18756086113(cell phone) > > > > Email: plg...@theory.issp.ac.cn > > > > > > > > > > > > > > > > > > > > > > > > > > > > ___ > > > > Pw_forum mailing list > > > > Pw_forum@pwscf.org > > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > > Éric Germaneau (艾海克), Specialist > > > Center for High Performance Computing > > > Shanghai Jiao Tong University > > > Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China > > > M:german...@sjtu.edu.cnp:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn > > > -- > > > > > > Addr: Institute of Solid State Physics, Chinese Academy of > > Sciences, Hefei, Anhui 230031, China > > Tel: +86-551-65591591(office), 18756086113(cell phone) > > Email: plg...@theory.issp.ac.cn > > > > > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Éric Germaneau (艾海克), Specialist > Center for High Performance Computing > Shanghai Jiao Tong University > Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China > M:german...@sjtu.edu.cnp:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Optical properties in Quantum Espresso
Dear Mulwa Winfred, You can calculate the optical properties of a system using Yambo (interfeced with quantum espresso), ,tddfpt of QE, or epsilon.x of QE. Best wishes P. L Gong Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China > -原始邮件- > 发件人:"Winfred Mulwa" > 发送时间:2015年4月2日 星期四 > 收件人:"PWSCF Forum" > 抄送: > 主题:[Pw_forum] Optical properties in Quantum Espresso > > > > > > Dear all, > Please somebody assist, how do i get optical properties of > a system using quantum espresso? > Regards > > > > > > > > Mulwa Winfred. > D Phil Student, Computational Material Science Group, > University of the Free State - QwaQwa, > South Africa. > -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] libxc with QE
Dear Eirc, Thanks for your quick reply. I found the link you provided, but I do not find that libxc would surport QE. However, I see libxc.f90 in QE5.1.2/Modules/libxc.f90. Do you know how to link the libxc to QE? Please help me at a time most convenient to you. Best wishes P. L. Gong Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China > -原始邮件- > 发件人:"Éric Germaneau" > 发送时间:2015年4月3日 星期五 > 收件人:"PWSCF Forum" > 抄送: > 主题:Re: [Pw_forum] libxc with QE > > Gong, > > As the message clearly says you need Libxc to be installed. > If you had googled it you would have found the following link: > > > http://www.tddft.org/programs/octopus/wiki/index.php/Libxc > > Éric. > > > On 04/02/2015 07:32 PM, plgong wrote: > > > Dear professor, > >Recenetly, I found that tb09 (meta-GGA) can ue used in the version of QE > > 5.1.2, but when I run an > > example, it reported that, > > "Error in routine tb09 (1): > > need libxc > > > > %% > > > > stopping ... > > > > > > %% > > Error in routine tb09 (1): > > need libxc > > " > > I have used "input_dft='tb09' in my inputfile. > > > > I have no idea about libxc, Do I need to install it? How can I do? > > pPlease help me at a time most convenient to you. > > > > Best wishes > > > > P. L. Gong > > > > Addr: Institute of Solid State Physics, Chinese Academy of > > Sciences, Hefei, Anhui 230031, China > > > > > > -- > > > > > > Addr: Institute of Solid State Physics, Chinese Academy of > > Sciences, Hefei, Anhui 230031, China > > Tel: +86-551-65591591(office), 18756086113(cell phone) > > Email: plg...@theory.issp.ac.cn > > > > > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Éric Germaneau (艾海克), Specialist > Center for High Performance Computing > Shanghai Jiao Tong University > Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China > M:german...@sjtu.edu.cnp:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] libxc with QE
Dear professor, Recenetly, I found that tb09 (meta-GGA) can ue used in the version of QE 5.1.2, but when I run an example, it reported that, "Error in routine tb09 (1): need libxc %% stopping ... %% Error in routine tb09 (1): need libxc " I have used "input_dft='tb09' in my inputfile. I have no idea about libxc, Do I need to install it? How can I do? pPlease help me at a time most convenient to you. Best wishes P. L. Gong Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] how to add hydrostatic pressure on 2D mono-layer MoS2
Dear pw_user, I have try to set "press = 100kbar" on bulk MoS2, and it sucess; I can find the press in xx, yy and zz directions is the same. However, when I add pressure on 2D MoS2, many errors or strange results happen. For example, 1. Error in routine ggen (41074): too many g-vectors 2. the press has not been added judging from the outfile, even though it has fininshed without err. Who can help me solve it? Or give me some suggestion on adding press on 2D materials. Truely P. L. Gong -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Where are the eigenvector of phonon calculation?
Dear wang, you can find the vibration modes in *.dyn files, and it shows the displacement (complex number) at a certain frequency. Then you can use dynmat.x commond to get *axsf to show its movement. by plgong HeFei, ISSP, CAS 在2014-12-18 00:13:53，plgongplg...@theory.issp.ac.cn写道： Hi everyone, I did a phonon calculation and get the frequecies of different modes, however, I am not sure where to find the eigenvectors of these frequencies? I saw a file named data-file in the outdir which has the following contents and I don't know if DISPLACEMENT_PATTERN contains the eigenvectors of the vibrational modes? (q=0 for this case): dynmatrix. 30 1 12 4 2 E' -9.98516900670E-001,-0.000E+000 5.446281707139344E-004, 0.000E+000 -1.415585956251649E-017,-0.000E+000 -0.000E+000, 0.000E+000 -0.000E+000, 0.000E+000 -0.000E+000, 0.000E+000 -5.446281707138789E-004,-0.000E+000 -9.98516900669E-001,-0.000E+000 -1.363633827524650E-017,-0.000E+000 0.000E+000,-0.000E+000 0.000E+000,-0.000E+000 0.000E+000,-0.000E+000 2 E' .. . Thank you for any response. Jing Wang Dept. of Physics, Georgia Tech, GA, USA ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Fw: Re: Re: Re: Raman for graphene
Dear professor, Recently, I read a paper about calculated Raman spectra with the QE. I have connected to the authors but no reply for many days. I feel it strang because of no implement of Raman for metal (like graphene) in QE, and do not understand how they do it and get the intensity. The link of this paper is "http://www.ncbi.nlm.nih.gov/pubmed/18154315";. If you have free time, please reply soon. Truely PL Gong > -原始邮件- > 发件人: plgong > 发送时间: 2014年10月27日 星期一 > 收件人: "PWSCF Forum" > 抄送: > 主题: Re: Re: [Pw_forum] Raman for graphene > > Dear professor, > Thanks for your quick reply. I will read papers you provided and > understand further development > of Raman based on theoretical calculation. Also, I hope new methods can be > added to solve the hard > simulation to this kind of important tools with the help of pwscf enthusiast. > > Best wishes > PL Gong > > > > > > -原始邮件- > > 发件人: "Nicola Marzari" > > 发送时间: 2014年10月26日 星期日 > > 收件人: "Ari Paavo Seitsonen" , "PWSCF Forum" > > > > 抄送: > > 主题: Re: [Pw_forum] Raman for graphene > > > > On 25/10/2014 23:16, Ari P Seitsonen wrote: > > > > > > Dear PL Gong, > > > > > >Sometimes the things are not that simple to be programmed and > > > provided to others - please try to learn about the difference between > > > non-resonant and resonant Raman. > > > > > >You can also have a look at the papers of Michele Lazzeri and > > > Francesco Mauri, > > > > > > E.g these for the temperature dependence of the Raman modes > > > > http://journals.aps.org/prb/pdf/10.1103/PhysRevB.68.220509 > > http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.99.176802 > > http://journals.aps.org/prb/pdf/10.1103/PhysRevB.86.121404 > > > > Not sure what is published re the shapes - a few groups are/were > > working on this. > > > > nicola > > > > -- > > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > > Addr: Institute of Solid State Physics, Chinese Academy of > Sciences, Hefei, Anhui 230031, China > Tel: +86-551-65591591(office), 18756086113(cell phone) > Email: plg...@theory.issp.ac.cn > > > > > -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Raman for graphene
Dear professor, Thanks for your quick reply. I will read papers you provided and understand further development of Raman based on theoretical calculation. Also, I hope new methods can be added to solve the hard simulation to this kind of important tools with the help of pwscf enthusiast. Best wishes PL Gong > -原始邮件- > 发件人: "Nicola Marzari" > 发送时间: 2014年10月26日 星期日 > 收件人: "Ari Paavo Seitsonen" , "PWSCF Forum" > > 抄送: > 主题: Re: [Pw_forum] Raman for graphene > > On 25/10/2014 23:16, Ari P Seitsonen wrote: > > > > Dear PL Gong, > > > >Sometimes the things are not that simple to be programmed and > > provided to others - please try to learn about the difference between > > non-resonant and resonant Raman. > > > >You can also have a look at the papers of Michele Lazzeri and > > Francesco Mauri, > > > E.g these for the temperature dependence of the Raman modes > > http://journals.aps.org/prb/pdf/10.1103/PhysRevB.68.220509 > http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.99.176802 > http://journals.aps.org/prb/pdf/10.1103/PhysRevB.86.121404 > > Not sure what is published re the shapes - a few groups are/were > working on this. > > nicola > > -- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Raman for graphene
Dear PWscf users, As we know, the Raman spectra of the metal can not supported by QE. However, the spectra of pure or doped graphene can be detected in experiments. So, I do not understand the underlying reason why it is not immplemented by QE? BTW, who can provide me with infomation on method or relative software that can calculate Raman spectra of semi-metal graphene? Best wishes PL Gong ISSP hefei China -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Band structure calculation with external electric field.
Dear Barnali Bhattacharya, I think you can fully relax (vc-relax) the structure without the field firstly to get the optimized result. Then, you can just relax adding the field. Lastly, it needs to test the results before and after adding field in your bands calculation. Best wishes P. L. Gong ISSP, China > -原始邮件- > 发件人:"Barnali Bhattacharya" > 发送时间:2014年10月21日 星期二 > 收件人:pw_forum@pwscf.org > 抄送: > 主题:[Pw_forum] Band structure calculation with external electric field. > > > > Dear QE user, > I am a new user of QE. I want to calculate the band structure of bi-layer > graphene by employing external electric field. I have done the > scfcalculations without electric field, then again did the scfcalculation > with an electric field included in the z-direction(efield_cart (1) = 0. d0, > efield_cart (2)=0.d0, > efield_cart(3) = 0.001d0,). Then I have done the nscfcalculations with > electric field. Now I have to calculate the bandscalculation. But I am > confused about the step. Now my question is– > Ø1) Is it necessary to optimize (vc-relaxed) the structure with an electric > field before performing the scfcalculation? > Ø2) In the band calculation am I include the ‘lelfield=.true.’ option? > > Could anyone please guide me and share their experience? > I am waiting for positive response > Thanking you in advance. > > Sincerely > barnali -- Addr: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China Tel: +86-551-65591591(office), 18756086113(cell phone) Email: plg...@theory.issp.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Electric field in silicene
I think the Ecut is small. Did you test the its convergence to total energy?
Otherwise, your large electric field maybe lead to the convergence harder. Try
large Ecut and small field, good luck!
在2014-10-21 18:11:15，plgongplg...@theory.issp.ac.cn写道：
Dear all,
I am wanting to get the Dos of silicene under the effect of an external
electric field. I have done the scf calculations without electric field , then
again did the scf calculation with an electric field included in the
z-direction (with value 0.008ua). But the convergence is not achieved and it
stopped after 800 iterations and giving it this message:
"total cpu time spent up to now is 20409.6 secs
total energy = -64.27063591 Ry
Harris-Foulkes estimate = -62.93460760 Ry
estimated scf accuracy < 0.3422 Ry
End of self-consistent calculation
convergence NOT achieved after 800 iterations: stopping"
You will find below in file for the scf calculation when an electric field is
applied:
&control
calculation='scf'
restart_mode='from_scratch',
prefix='elec0.08',
lelfield=.true.,
nberrycyc=3
pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo',
outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp'
/
&system
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
ecutwfc = 20.0
/
&electrons
electron_maxstep=800,
diagonalization='david',
conv_thr = 1.0d-8,
mixing_beta = 0.5,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.008d0
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS
Si -0.125 -0.125 -0.125
Si 0.375 0.375 -0.125
Si 0.375 -0.125 0.375
Si -0.125 0.375 0.375
Si 0.125 0.125 0.125
Si 0.625 0.625 0.125
Si 0.625 0.125 0.625
Si 0.125 0.625 0.625
K_POINTS {automatic}
3 3 7 0 0 0
Thanks in advance
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Re: [Pw_forum] vdw correction for Bi-layer grahene
Dear Paolo Giannozzi,
Thanks for your reply and useful files. I have used 'vdw-df' to correct to
PBE functional in bilayer graphene, and get
good results (3.40 angstrom). Some tips should be noted. One should not provide
a primitive structure with large deviation
from equilibrium, e.g, 5.0 angstorm for layer-distance is bad guess. On the
other hand, I think of 'vdw-df' as a correction
for LDA meaningless although it gives somelike results. Because this kind of
correction is added for GGA.
So, I want to konw whether my second opition is right? BTW, I also donnot
understand why you set 'input_dft='Pz' but with
PBE fubction.
Best wishes
P. L. Gong
> -原始邮件-
> 发件人: "Paolo Giannozzi"
> 发送时间: 2014年10月17日 星期五
> 收件人: "PWSCF Forum"
> 抄送:
> 主题: Re: [Pw_forum] vdw correction for Bi-layer grahene
>
> Please see some slides and an example (graphite) here:
> http://www.fisica.uniud.it/~giannozz/Public/vdw.tar.gz
> P.
>
> On Fri, 2014-10-17 at 18:56 +0800, plgong wrote:
> > Dear pwscf user,
> >Recently, I calculated Bilayer graphene with vdw correction. In version
> > of 4.3, the parameter of London can be set to 'true'
> > and then add vdw correction to Exc. In version of 5.1, more options can do
> > it, such as, 'grimmer-d2', 'dft-d'. However, many tests have been performed
> > but I cannot get the layer-distance (3.34 angstrom in experiment). I uesd
> > GGA-PBE and LDA-PZ with vdw, recepetively. The final results shows small
> > distance (3.0 angstrom). I donnot know why leads to the small distance.
> > So, I still tested the Ecut (30Ry-60Ry0) and vaccum (10-20 angstrom), but
> > the problem was the same.
> > The input file is,
> >
> > &CONTROL
> > calculation = 'relax' ,
> > outdir ='./tmp' ,
> > restart_mode = 'from_scratch' ,
> > pseudo_dir ='/home/plgong/pseudo',
> >etot_conv_thr = 1.0e-4 ,
> >forc_conv_thr = 1.0e-3 ,
> > prefix='graphene',
> > /
> > &SYSTEM
> >ibrav = 4,
> >a =2.46
> >c =10.0
> > nat = 4,
> > ntyp = 1,
> > ecutwfc = 30.D0 ,
> > ecutrho = 240.0 ,
> > vdw_corr='grimme-d2'
> > tot_charge = 0.00,
> > occupations = 'smearing' ,
> > degauss = 0.02 ,
> > smearing='mv'
> >
> > /
> > &ELECTRONS
> > conv_thr = 1.D-7 ,
> > mixing_beta=0.3
> > mixing_mode='local-TF'
> > electron_maxstep=300
> > /
> > &IONS
> > ion_dynamics = 'bfgs' ,
> >
> > /
> > ATOMIC_SPECIES
> >C12.0 C.pz-rrkjus.UPF
> > ATOMIC_POSITIONS {crystal}
> > C 0.00 0.00 0.50
> > C 0.33 0.67 0.50
> > C 0.00 0.00 0.834000
> > C 0.67 0.33 0.834000
> > K_POINTS {automatic}
> > 30 30 1 0 0 0
> >
> > Can anyone help me to solve it?
> >
> > P. L. Gong
> > ISSP CAS, HeFei, China
> >
> >
> >
> > --
> >
> >
> > Addr: Institute of Solid State Physics, Chinese Academy of
> > Sciences, Hefei, Anhui 230031, China
> > Tel: +86-551-65591591(office), 18756086113(cell phone)
> > Email: plg...@theory.issp.ac.cn
> >
> >
> >
> >
> >
> >
> > ___
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> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
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--
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: plg...@theory.issp.ac.cn
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[Pw_forum] vdw correction for Bi-layer grahene
Dear pwscf user,
Recently, I calculated Bilayer graphene with vdw correction. In version of
4.3, the parameter of London can be set to 'true'
and then add vdw correction to Exc. In version of 5.1, more options can do it,
such as, 'grimmer-d2', 'dft-d'. However, many tests have been performed but I
cannot get the layer-distance (3.34 angstrom in experiment). I uesd GGA-PBE and
LDA-PZ with vdw, recepetively. The final results shows small distance (3.0
angstrom). I donnot know why leads to the small distance. So, I still tested
the Ecut (30Ry-60Ry0) and vaccum (10-20 angstrom), but the problem was the
same.
The input file is,
&CONTROL
calculation = 'relax' ,
outdir ='./tmp' ,
restart_mode = 'from_scratch' ,
pseudo_dir ='/home/plgong/pseudo',
etot_conv_thr = 1.0e-4 ,
forc_conv_thr = 1.0e-3 ,
prefix='graphene',
/
&SYSTEM
ibrav = 4,
a =2.46
c =10.0
nat = 4,
ntyp = 1,
ecutwfc = 30.D0 ,
ecutrho = 240.0 ,
vdw_corr='grimme-d2'
tot_charge = 0.00,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing='mv'
/
&ELECTRONS
conv_thr = 1.D-7 ,
mixing_beta=0.3
mixing_mode='local-TF'
electron_maxstep=300
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
C12.0 C.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C 0.00 0.00 0.50
C 0.33 0.67 0.50
C 0.00 0.00 0.834000
C 0.67 0.33 0.834000
K_POINTS {automatic}
30 30 1 0 0 0
Can anyone help me to solve it?
P. L. Gong
ISSP CAS, HeFei, China
--
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: plg...@theory.issp.ac.cn
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