[Pw_forum] local pseudopotentials
Dear QE developers and users, Could anyone give me some introduction about the local pseudopotentials. I want to do orbital-free calculations, which need local pseudopotentials. But usually we use non-local pseudopotentials in DFT. Could we change the psp file by hand or change the source file to reach this goal? With best wishes, and thanks in advance. Jiayu Dai Dept. Phys. National University of Defense Technology___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] HSE+MD in QE
Dear users and developers, Could somebody tell me how to perform MD with HSE functional in QE? Basically, we use the variable "input_dft" to control the HSE functional in QE, but it seems difficult to perform MD in that case. Could we use only HSE functional such as PBE0 exchange-correlation term to perform MD? Of course, we should have PBE0 pseudopotentials firstly. Best wishes, Jiayu -- ------ Jiayu Dai (戴佳钰) Department of Physics, National University of Defense Technology Changsha, 410073, P. R. China ---___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] HSE+MD in QE
Hello everybody. I am inquiring that if it is possible to do calculations of MD with HSE functional, although it is expensive. That is to say, if the forces from HSE energies have been added at the present stage? Thanks a lot. jiayu -- -- Jiayu Dai (戴佳钰) Associate Professor, Department of Physics, National University of Defense Technology Changsha, 410073, P. R. China ---___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problems in gww calculation
Thanks Willy, i will try. Btw, there are a lot of "tricks" in GW calculations
here :)
--
------
Jiayu Dai (戴佳钰)
Associate Professor,
Department of Physics,
National University of Defense Technology
Changsha, 410073, P. R. China
---
ampg.nudt.edu.cn
https://www.researchgate.net/profile/Jiayu_Dai
http://scholar.google.com.au/citations?user=aO8hwlgJ=en
At 2016-03-28 18:00:02, pw_forum-requ...@pwscf.org wrote:
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> 1. Re: problems in gww calculation (Willy Kohn)
>
>
>--
>
>Message: 1
>Date: Mon, 28 Mar 2016 15:43:28 +0800
>From: Willy Kohn <willyk...@gmail.com>
>Subject: Re: [Pw_forum] problems in gww calculation
>To: pw_forum@pwscf.org
>Message-ID: <56f8e0a0.5000...@gmail.com>
>Content-Type: text/plain; charset="utf-8"
>
>JiaYu: As far as I know, yes. If you would like to do GW for metalic
>materials, you can try the YAMBO package. All best, Wei
>
>? 3/27/2016 5:18 PM, jiayu dai ??:
>> Dear QE users and developers,
>>
>> Thanks for your attention. As i was doing GW tests for Bi2Te3 using
>> GWW package (5.3.0 VERSION), there were some problems shown:
>>
>> Firstly, i found that GW is only applicable for insulator or
>> semiconductor, is it right?
>>
>> Secondly, when i did pw4gww calculations, it always stopped without
>> any error information. The final information in the output file of
>> pw4gww.x is that:
>>
>> Calculate FK matrix
>>
>> f_conduction :203.43s CPU 253.90s WALL ( 1 calls)
>>
>> NUMW_PROD_ALL 100
>>
>> ATT1 18099
>>
>> ATT2 18099
>>
>> ATT3 18099
>>
>> ATT4 18099
>>
>> ATT5 18099
>>
>>
>>
>> Could somebody tell me how it happen? I guess it should be the problem
>> of calculating polarization, but i can get the key point in the code.
>>
>> All my input files are following:
>>
>>
>>
>> title=' cell '
>>
>> calculation='scf'
>>
>> restart_mode='from_scratch'
>>
>> prefix = 'Bi2Te3' ,
>>
>> pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,
>>
>> outdir='./tmp'
>>
>> /
>>
>>
>>
>> ibrav=14,
>>
>> celldm(1)=8.399909958, celldm(2)=1.0, celldm(3)=6.98136981
>>
>> celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,
>>
>> nat=15,
>>
>> ntyp=2,
>>
>> ecutwfc=80.0,
>>
>> nbnd = 84
>>
>> /
>>
>>
>>
>> diagonalization='david'
>>
>> conv_thr = 1.0d-8
>>
>> mixing_beta = 0.3
>>
>> startingwfc='random'
>>
>> /
>>
>> ATOMIC_SPECIES
>>
>> Bi 208.98 Bi.pz-hgh.UPF
>>
>> Te 127.60 Te.pz-hgh.UPF
>>
>> ATOMIC_POSITIONS {crystal}
>>
>> Bi 0.3 0.7 0.064590769
>>
>> Bi 0.0 0.0 0.397923586
>>
>> Bi 0.7 0.3 0.731257731
>>
>> Bi 0.3 0.7 0.268742269
>>
>> Bi 0.0 0.0 0.602076414
>>
>> Bi 0.7 0.3 0.935409230
>>
>> Te 0.0 0.0 0.0
>>
>> Te 0.7 0.3 0.33083
>>
>> Te 0.3 0.7 0.66917
>>
>> Te 0.0 0.0 0.214520104
>>
>> Te 0.7 0.3 0.547854356
>>
>> Te 0.3 0.7 0.881187085
>>
>> Te 0.7 0.3 0.118812915
>>
>> Te 0.3 0.7 0.452145644
>>
>> Te 0.0 0.0 0.785479896
>>
>> K_POINTS {automatic}
>>
>> 8 8 2 1 1 1
>>
>>
>> calculation of head
&
[Pw_forum] problems in gww calculation
Dear QE users and developers,
Thanks for your attention. As i was doing GW tests for Bi2Te3 using GWW package
(5.3.0 VERSION), there were some problems shown:
Firstly, i found that GW is only applicable for insulator or semiconductor, is
it right?
Secondly, when i did pw4gww calculations, it always stopped without any error
information. The final information in the output file of pw4gww.x is that:
Calculate FK matrix
f_conduction :203.43s CPU253.90s WALL ( 1 calls)
NUMW_PROD_ALL 100
ATT1 18099
ATT2 18099
ATT3 18099
ATT4 18099
ATT5 18099
Could somebody tell me how it happen? I guess it should be the problem of
calculating polarization, but i can get the key point in the code.
All my input files are following:
title=' cell '
calculation='scf'
restart_mode='from_scratch'
prefix = 'Bi2Te3' ,
pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,
outdir='./tmp'
/
ibrav=14,
celldm(1)=8.399909958, celldm(2)=1.0, celldm(3)=6.98136981
celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,
nat=15,
ntyp=2,
ecutwfc=80.0,
nbnd = 84
/
diagonalization='david'
conv_thr = 1.0d-8
mixing_beta = 0.3
startingwfc='random'
/
ATOMIC_SPECIES
Bi 208.98 Bi.pz-hgh.UPF
Te 127.60 Te.pz-hgh.UPF
ATOMIC_POSITIONS {crystal}
Bi 0.3 0.7 0.064590769
Bi 0.0 0.0 0.397923586
Bi 0.7 0.3 0.731257731
Bi 0.3 0.7 0.268742269
Bi 0.0 0.0 0.602076414
Bi 0.7 0.3 0.935409230
Te 0.0 0.0 0.0
Te 0.7 0.3 0.33083
Te 0.3 0.7 0.66917
Te 0.0 0.0 0.214520104
Te 0.7 0.3 0.547854356
Te 0.3 0.7 0.881187085
Te 0.7 0.3 0.118812915
Te 0.3 0.7 0.452145644
Te 0.0 0.0 0.785479896
K_POINTS {automatic}
8 8 2 1 1 1
calculation of head
trans=.false.
l_head=.true.
tr2_ph=1.d-4,
prefix='Bi2Te3',
omega_gauss=20.0
n_gauss=97
grid_type=5
second_grid_i=1
second_grid_n=20
niter_ph=1
nsteps_lanczos=30
outdir='./tmp'
/
0.0 0.0 0.0
title=' cell '
calculation='nscf'
restart_mode='from_scratch'
prefix = 'Bi2Te3' ,
pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,
outdir='./tmp'
/
ibrav=14,
celldm(1)=8.399909958, celldm(2)=1.0, celldm(3)=6.98136981
celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,
nat=15,
ntyp=2,
ecutwfc=80.0,
nbnd=84
/
diagonalization='david'
conv_thr = 1.0d-8
mixing_beta = 0.3
startingwfc='random'
/
ATOMIC_SPECIES
Bi 208.98 Bi.pz-hgh.UPF
Te 127.60 Te.pz-hgh.UPF
ATOMIC_POSITIONS {crystal}
Bi 0.3 0.7 0.064590769
Bi 0.0 0.0 0.397923586
Bi 0.7 0.3 0.731257731
Bi 0.3 0.7 0.268742269
Bi 0.0 0.0 0.602076414
Bi 0.7 0.3 0.935409230
Te 0.0 0.0 0.0
Te 0.7 0.3 0.33083
Te 0.3 0.7 0.66917
Te 0.0 0.0 0.214520104
Te 0.7 0.3 0.547854356
Te 0.3 0.7 0.881187085
Te 0.7 0.3 0.118812915
Te 0.3 0.7 0.452145644
Te 0.0 0.0 0.785479896
prefix='Bi2Te3'
num_nbndv(1)=42
num_nbnds=84
l_truncated_coulomb=.false.
numw_prod=100
pmat_cutoff=4d0
s_self_lanczos=1d-13
nsteps_lanczos_self=200
outdir='./tmp'
\
ggwin%prefix='Bi2Te3'
ggwin%n=97,
ggwin%n_fit=120,
ggwin%max_i=84,
ggwin%i_min=1
ggwin%i_max=84
ggwin%l_truncated_coulomb=.false.
ggwin%grid_time=3
ggwin%grid_freq=5
ggwin%second_grid_i=1
ggwin%second_grid_n=20
ggwin%omega=20
ggwin%omega_fit=20
ggwin%n_grid_fit=240
ggwin%tau=9.8
ggwin%n_set_pola=16
/
Best wishes and thanks again.
Jiayu
--
--
Jiayu Dai
Department of Physics,
National University of Defense Technology
Changsha, 410073, P. R. China
---
ampg.nudt.edu.cn
https://www.researchgate.net/profile/Jiayu_Dai
http://scholar.google.com.au/citations?user=aO8hwlgJ=en
___
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[Pw_forum] problems in gww calculation
Dear QE users and developers,
Thanks for your attention. As i was doing GW tests for Bi2Te3 using GWW package
(5.3.0 VERSION), there were some problems shown:
Firstly, i found that GW is only applicable for insulator or semiconductor, is
it right?
Secondly, when i did pw4gww calculations, it always stopped without any error
information. The final information in the output file of pw4gww.x is that:
Calculate FK matrix
f_conduction :203.43s CPU253.90s WALL ( 1 calls)
NUMW_PROD_ALL 100
ATT1 18099
ATT2 18099
ATT3 18099
ATT4 18099
ATT5 18099
Could somebody tell me how it happen? I guess it should be the problem of
calculating polarization, but i can get the key point in the code.
All my input files are following:
title=' cell '
calculation='scf'
restart_mode='from_scratch'
prefix = 'Bi2Te3' ,
pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,
outdir='./tmp'
/
ibrav=14,
celldm(1)=8.399909958, celldm(2)=1.0, celldm(3)=6.98136981
celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,
nat=15,
ntyp=2,
ecutwfc=80.0,
nbnd = 84
/
diagonalization='david'
conv_thr = 1.0d-8
mixing_beta = 0.3
startingwfc='random'
/
ATOMIC_SPECIES
Bi 208.98 Bi.pz-hgh.UPF
Te 127.60 Te.pz-hgh.UPF
ATOMIC_POSITIONS {crystal}
Bi 0.3 0.7 0.064590769
Bi 0.0 0.0 0.397923586
Bi 0.7 0.3 0.731257731
Bi 0.3 0.7 0.268742269
Bi 0.0 0.0 0.602076414
Bi 0.7 0.3 0.935409230
Te 0.0 0.0 0.0
Te 0.7 0.3 0.33083
Te 0.3 0.7 0.66917
Te 0.0 0.0 0.214520104
Te 0.7 0.3 0.547854356
Te 0.3 0.7 0.881187085
Te 0.7 0.3 0.118812915
Te 0.3 0.7 0.452145644
Te 0.0 0.0 0.785479896
K_POINTS {automatic}
8 8 2 1 1 1
calculation of head
trans=.false.
l_head=.true.
tr2_ph=1.d-4,
prefix='Bi2Te3',
omega_gauss=20.0
n_gauss=97
grid_type=5
second_grid_i=1
second_grid_n=20
niter_ph=1
nsteps_lanczos=30
outdir='./tmp'
/
0.0 0.0 0.0
title=' cell '
calculation='nscf'
restart_mode='from_scratch'
prefix = 'Bi2Te3' ,
pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,
outdir='./tmp'
/
ibrav=14,
celldm(1)=8.399909958, celldm(2)=1.0, celldm(3)=6.98136981
celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,
nat=15,
ntyp=2,
ecutwfc=80.0,
nbnd=84
/
diagonalization='david'
conv_thr = 1.0d-8
mixing_beta = 0.3
startingwfc='random'
/
ATOMIC_SPECIES
Bi 208.98 Bi.pz-hgh.UPF
Te 127.60 Te.pz-hgh.UPF
ATOMIC_POSITIONS {crystal}
Bi 0.3 0.7 0.064590769
Bi 0.0 0.0 0.397923586
Bi 0.7 0.3 0.731257731
Bi 0.3 0.7 0.268742269
Bi 0.0 0.0 0.602076414
Bi 0.7 0.3 0.935409230
Te 0.0 0.0 0.0
Te 0.7 0.3 0.33083
Te 0.3 0.7 0.66917
Te 0.0 0.0 0.214520104
Te 0.7 0.3 0.547854356
Te 0.3 0.7 0.881187085
Te 0.7 0.3 0.118812915
Te 0.3 0.7 0.452145644
Te 0.0 0.0 0.785479896
prefix='Bi2Te3'
num_nbndv(1)=42
num_nbnds=84
l_truncated_coulomb=.false.
numw_prod=100
pmat_cutoff=4d0
s_self_lanczos=1d-13
nsteps_lanczos_self=200
outdir='./tmp'
ggwin%prefix='Bi2Te3'
ggwin%n=97,
ggwin%n_fit=120,
ggwin%max_i=84,
ggwin%i_min=1
ggwin%i_max=84
ggwin%l_truncated_coulomb=.false.
ggwin%grid_time=3
ggwin%grid_freq=5
ggwin%second_grid_i=1
ggwin%second_grid_n=20
ggwin%omega=20
ggwin%omega_fit=20
ggwin%n_grid_fit=240
ggwin%tau=9.8
ggwin%n_set_pola=16
/
Best wishes and thanks again.
Jiayu
--
--
Jiayu Dai
Department of Physics,
National University of Defense Technology
Changsha, 410073, P. R. China
---
ampg.nudt.edu.cn
https://www.researchgate.net/profile/Jiayu_Dai
http://scholar.google.com.au/citations?user=aO8hwlgJ=en___
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[Pw_forum] error in head.x
Dear developers and users, Thanks for your attention firstly. When i did GW calculations, one error was always there. After scf calculations, when i run head.x, the message shown as following: Error in routine solve_e(1): called in the wrong case. My inputfiles are similar to the example02, only the elements and crystals are different. Is there any limitation for GWL in QE? Best wishes, Jiayu -- Jiayu Dai (戴佳钰) Department of Physics, National University of Defense Technology Changsha, 410073, P. R. China --- ampg.nudt.edu.cn https://www.researchgate.net/profile/Jiayu_Dai http://scholar.google.com.au/citations?user=aO8hwlgJ=en ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] vdW from low density to high density
Dear QE users, Recently, i am doing simulations for Ar from low density to high density, including VdW corrections with VdW-DF2 scheme. As i understand, the results with VdW and without VdW should go to the same at high density. The present results show that for the pressure, they are the same at high density, but for the energy, there is visible difference also. So, could anybody explain what's the problem? I think it maybe because that the VdW scheme does not vanish at high density, is it? Best wishes, Jiayu Dai-- -- Jiayu Dai Department of Physics, National University of Defense Technology Changsha, 410073, P. R. China --- ampg.nudt.edu.cn https://www.researchgate.net/profile/Jiayu_Dai http://scholar.google.com.au/citations?user=aO8hwlgJ=en___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] upf2plotcore.sh new version
Dear Matteo, Thanks for your new script, but where can we get it? Is it in the cvs version? By the way, i have a problem for the GIPAW PPs. If we want to use a PPs with all electrons in the valence, for example, for He with 2 elelctrons, or Li with 3 electrons in the valence, the GIPAW PPs are then without core orbitals. In this case, we can not get the wave functions anyway, therefore we can not did the calculation of XSpectra. How can we solve this problem? For example, for Li, we can get the NCPPs with GIPAW as follows: title = 'Li' prefix = 'li' zed = 3.0 rel = 1 beta= 0.5 rlderiv = 2.5 eminld = -4.0 emaxld = 4.0 deld= 0.01 nld = 2 iswitch = 3 config = '1s1.0 2s1.00 2p-2.0' dft = 'PBE' / pseudotype= 2 lloc = 1 tm= .true. file_pseudopw = 'Li.pbe.gipaw.UPF' file_recon= 'Li.pbe.gipaw.rec' lgipaw_reconstruction = .true. upf_v1_format = .true. / 5 1S 1 0 1.00 0.00 0.75 0.75 1S 1 0 0.00 0.05 0.75 0.75 2S 1 0 1.00 0.00 0.75 0.75 2S 1 0 0.00 0.05 0.75 0.75 2P 2 1 -2.00 0.15 0.75 0.75 / 3 1S 1 0 1.00 0.00 0.75 0.75 2S 1 0 1.00 0.00 0.75 0.75 2P 2 1 -2.00 0.15 0.75 0.75 In the cases of high pressure and high temperature, we have to consider all electrons. It gives me a lot of puzzle. Thank you very much. Jiayu Date: Fri, 16 Apr 2010 16:55:31 +0200 From: Matteo Calandra Subject: [Pw_forum] upf2plotcore.sh new version (Jiayu-Day) To: pw_forum at pwscf.org Message-ID: <4BC87A63.30507 at impmc.jussieu.fr> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Dear Jiayu-Day I have just committed a new version of the upf2plotcore.sh script that extracts core-wavefunctions from upf version 1 and upf version 2. Thanks to Ari Seitsonen providing the script. Matteo. -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] core-hole states in PPs of GIPAW-UPF files
Dear Matteo Calandra Thank you for your explanation, it is very clear to use this script. I will study the examples more carefully. Thanks again. Jiayu From: Matteo Calandra Subject: [Pw_forum] core-hole states in PPs of GIPAW-UPF files. To: pw_forum at pwscf.org Message-ID: Content-Type: text/plain; charset=ISO-8859-1; format=flowed Dear Jiayu-Day, The script upf2plotcore.sh extract the core wavefunction from pseudopotentials upf version one. Soon we will include a script to use with version 2. In the meantime you can generate your pseudopotential as you did before and simply add: upf_v1_format=.true., in the namelist Your inputp namelist will be something like pseudotype= 3 lloc = 2 file_pseudopw = 'O_pbe.UPF' file_recon= 'O_pbe.recon' lgipaw_reconstruction = .true. tm= .true. upf_v1_format=.true., / ant then use upf2plotcore.sh script. Concerning the pseudo Be.star1s-pz-n-vbc.UPF , this is not a GIPAW pseudo so it does not include informations about core states. You should use the pseudos with the suffix _gipaw.UPF. Finally remember that the 1s wavefunction you need is not the one with the core-hole but without the core-hole. Indeed this is used in the initial state and not in the final state. Thus you should extract the 1s wavefunction from a _gipaw pseudo without core-hole. I hope it helps, Matteo -- * * * * Matteo Calandra, Charge de Recherche (CR1) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 16, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
[Pw_forum] core-hole states in PPs of GIPAW-UPF files.
>Is this for XAS? Yes, do you have any suggestions? On Wed, Apr 14, 2010 at 4:00 AM, Jiayu Dai wrote: Dear users, Recently, i am generating the PPs of Li with one core-hole in 1s state, for the usage of x-ray calculation. As a test, i firstly generated the GIPAW-UPF files of O according to the example: http://www-int.impmc.upmc.fr/~software/gipaw/instructions.html, and modified it as following: title = 'O' prefix = 'O' zed = 8.0 rel = 1 rlderiv = 2.0 beta = 0.5 eminld = -4.0 emaxld = +4.0 deld = 0.02 nld = 3 config = '1s1 2s2 2p4 3s-1 3p-1 3d-1' iswitch = 3 dft = 'PBE' / pseudotype = 3 lloc = 2 file_pseudopw = 'O_pbe.UPF' file_recon = 'O_pbe.recon' lgipaw_reconstruction = .true. tm = .true. / 5 2S 1 0 2.00 0.00 1.400 1.600 2S 1 0 0.00 0.05 1.200 1.600 2P 2 1 4.00 0.00 1.400 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100415/31247dc2/attachment-0001.htm
[Pw_forum] core-hole states in PPs of GIPAW-UPF files.
ok, i think i found the problem here. The old script "upf2plotcore.sh" can only be used for the GIPAW version 1. Now, we are using the version 2 and the data type is a little different. Therefore, the script can not recongize the key works in new version. Besides, i found that in the *.wfc file, the data for 1s state is included. What i want to know is that if this file is the same as the one from "upf2plotcore.sh" script? That is to say, we can use this data in *.wfc when we generated the PPs with GIPAW to calculate the X ray absorption? Thanks a lot. Jiayu Dear users, Recently, i am generating the PPs of Li with one core-hole in 1s state, for the usage of x-ray calculation. As a test, i firstly generated the GIPAW-UPF files of O according to the example: http://www-int.impmc.upmc.fr/~software/gipaw/instructions.html, and modified it as following: title = 'O' prefix = 'O' zed = 8.0 rel = 1 rlderiv = 2.0 beta= 0.5 eminld = -4.0 emaxld = +4.0 deld= 0.02 nld = 3 config = '1s1 2s2 2p4 3s-1 3p-1 3d-1' iswitch = 3 dft = 'PBE' / pseudotype= 3 lloc = 2 file_pseudopw = 'O_pbe.UPF' file_recon= 'O_pbe.recon' lgipaw_reconstruction = .true. tm= .true. / 5 2S 1 0 2.00 0.00 1.400 1.600 2S 1 0 0.00 0.05 1.200 1.600 2P 2 1 4.00 0.00 1.400 1.600 2P 2 1 0.00 0.05 1.200 1.600 3D 3 2 -2.00 0.15 1.400 1.600 / 4 2S 1 0 2.00 0.00 1.40 1.60 2P 2 1 4.00 0.00 1.40 1.60 3S 2 0 0.00 0.00 1.40 1.60 3P 3 1 0.00 -0.05 1.40 1.60 Then, i got the file of O_pbe.UPF successfully. As we can see, there is one hole in 1s state, and the number of valence electrons is also 7. However, when i used the command "upf2plotcore.sh" in XSpectra directory, there is no core states: "#number of core states 0 = " Since the x-ray calculation needs the file of *.wfc, i can not continue to do the calculation. So, is there anything i forgot? Besides, i also found the same problem for the GIPAW file of Be(Be.star1s-pz-n-vbc.UPF). What's the problem? I think there should be a lot of people having the experiences for generating the PPs with core-hole, so please give me some suggestions. Thanks a lot. Jiayu ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] core-hole states in PPs of GIPAW-UPF files.
Dear users, Recently, i am generating the PPs of Li with one core-hole in 1s state, for the usage of x-ray calculation. As a test, i firstly generated the GIPAW-UPF files of O according to the example: http://www-int.impmc.upmc.fr/~software/gipaw/instructions.html, and modified it as following: title = 'O' prefix = 'O' zed = 8.0 rel = 1 rlderiv = 2.0 beta= 0.5 eminld = -4.0 emaxld = +4.0 deld= 0.02 nld = 3 config = '1s1 2s2 2p4 3s-1 3p-1 3d-1' iswitch = 3 dft = 'PBE' / pseudotype= 3 lloc = 2 file_pseudopw = 'O_pbe.UPF' file_recon= 'O_pbe.recon' lgipaw_reconstruction = .true. tm= .true. / 5 2S 1 0 2.00 0.00 1.400 1.600 2S 1 0 0.00 0.05 1.200 1.600 2P 2 1 4.00 0.00 1.400 1.600 2P 2 1 0.00 0.05 1.200 1.600 3D 3 2 -2.00 0.15 1.400 1.600 / 4 2S 1 0 2.00 0.00 1.40 1.60 2P 2 1 4.00 0.00 1.40 1.60 3S 2 0 0.00 0.00 1.40 1.60 3P 3 1 0.00 -0.05 1.40 1.60 Then, i got the file of O_pbe.UPF successfully. As we can see, there is one hole in 1s state, and the number of valence electrons is also 7. However, when i used the command "upf2plotcore.sh" in XSpectra directory, there is no core states: "#number of core states 0 = " Since the x-ray calculation needs the file of *.wfc, i can not continue to do the calculation. So, is there anything i forgot? Besides, i also found the same problem for the GIPAW file of Be(Be.star1s-pz-n-vbc.UPF). What's the problem? I think there should be a lot of people having the experiences for generating the PPs with core-hole, so please give me some suggestions. Thanks a lot. Jiayu ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] LDA+U in md calculations
Dear Matteo, Thanks for your comments. I am using the BOMD (pwscf). In my case, at high density, i would expect the U should be different with the change of ionic structures. In particular, i am concerning about the pressure. I found a strange thing: the pressure with LDA+U is lower than the pressure without U adding. As my experience, th pressure should be larger when we added the U parameter, is it right? Besides, all the cases using LDA+U is about the transition metals, which has the d or f electrons. How about the s or p electrons? Thanks. Jiayu > Dear Jiayu, are you talking about Car-Parrinello MD or Born-Oppenheimer MD (run with pwscf)? In any case lda+U MD is implemented in the sense that the code computes the forces and the stress as derivatives of the lda+U energy functional. However it is not able to account for the variation of U with atomic position or with the cell. So it is a dynamics at fixed U. To account for this variation one would need to evaluate dU/dR or dU/d\epsilon (R and \epsilon being atomic positions and strains). Some work in this direction has been recently done (not sure it's published yet) by Kulik and Marzari. If the structure you are interested in doesn't change dramatically during the MD run I would expect that keeping the same U is not too bad. but this is just my guess. regards, Matteo Jiayu Dai wrote: > Dear developers, > > I have some doubts about the molecular dynamics calculations using LDA+U. > First, is LDA+U performed in MD calculations? Because i did not find the > Hubbard energy in the output file of MD. Second, i think the value of U be > dependent on the temperature and density, also on the ionic structures. > Therefore, since ionic positions are different in each time step, is U > different at each time step? If so, the performance of LDA+U should be very > difficult in MD. > > I did not know if what i said is right. Hope experts comment on this problem. > > Thanks a lot. > > Jiayu > ------- > Jiayu Dai > Department of Physics > National University of Defense Technology, > Changsha, 410073, P R China > - > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] internal energy
Thanks, Dear Malcioglu. I downloaded the papers you referred. In fact, i think there should be some simple ways to estimate the internal energy. But it seems to be a little difficult. Thanks. Jiayu > > So, if we want to get the real physical free energy, we should do something > else. Dear Jiayu Dai, Recently I have attended to an inspiring talk by Michiel Sprik on how to model a correct water-TiO2 interface in select cases, which, I think, the methodology may contain more or less answers related to your question. At least it certainly contains some well made remarks on what can be calculated using DFT based methods, and how it can be related to absolute values employed in chemistry. The afterwork lead to some papers that I am now working on: Phys. Chem. Chem. Phys., 2008, 10, 5238-5249 J. Phys. Chem. C, 2008, 112 (26), pp 9872?C9879 I hope you find them useful, O. Baris Malcioglu 2010/3/26 Jiayu Dai > > > > It is *NOT* any free energy of any physical system. It can be interpreted as > the free energy of a system of electrons in the field of clamped nuclei, at > the *fictitious* temperature corresponding to the smearing you use. The > reason why this concept is useful is that the free energy is variational, > while the internal energy is not. That's why Hellman-Feynman forces are > derivatives of the free energy, but not of the internal energy. > Thanks Stefano. So, if we want to get the real physical free energy, we > should do something else. As far as i know, it is difficult to estimate the > free energy. There are several methods calculating it, one of which is from > the phonon density of states. But i did not sure this method can be used at > high temperature, because the anhormanic effect is important here. > > > > Furthermore, how to get the internal energy here? The kinetic energy is easy > to calculate, but how about the potential energy? > > You do not need any internal energy. what you may actually want to estimate > is the T->0 extrapolation of both the free and internal energies (which > coincide in the T->0 limit). I think that some estimate of this are available > in the pw output, but others may know more than me about this. > Yes, what you said is what i want. Maybe from the scf calculation, we can get > something useful, cause scf gives out more information about energies. So, > could some experts can said a little about this problem? > > Thank all. > > Jiayu > > > --- > JiayuDai > DepartmentofPhysics > NationalUniversityofDefenseTechnology, > Changsha,410073,PRChina > - > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China - From carlo.ne...@unito.it Fri Mar 26 12:07:15 2010 From: carlo.ne...@unito.it (Carlo Nervi) Date: Fri, 26 Mar 2010 12:07:15 +0100 Subject: [Pw_forum] B3LYP: two conflicting matching values Message-ID: <4bac9563.5090...@unito.it> Dear PWSCF users and developers, I recently tried to use the -DEXX option compiling PWSCF (17 March 2010 version), because I'd like to test b3lyp functional. Since I did not found much b3lyp PPs, I'm trying to play a little around with ld1.x and generate them. However, if I use dft='b3lyp', the ld1.x exit with the following message: from set_dft_value : error # 1 two conflicting matching values If I choose another dft (for example hse) there is no error message. Reading the source code I understood that it could be some overlapping with the blyp functional calling the set_dft_value subroutine, but I cannot go any further in my thoughts Anyone could give a suggestion? Thanks, Carlo P.S.: the same happens using the atomic_doc/paw_library/input/C.in by Lorenzo Paulatto if you modift dft='PBE' into dft='b3lyp'. -- -- Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8 Fax: +39 011 6707855 - Dipartimento di Chimica IFM via P. Giuria 7, 10125 Torino, Italy http://lem.ch.unito.it/
[Pw_forum] internal energy
It is *NOT* any free energy of any physical system. It can be interpreted as the free energy of a system of electrons in the field of clamped nuclei, at the *fictitious* temperature corresponding to the smearing you use. The reason why this concept is useful is that the free energy is variational, while the internal energy is not. That's why Hellman-Feynman forces are derivatives of the free energy, but not of the internal energy. Thanks Stefano. So, if we want to get the real physical free energy, we should do something else. As far as i know, it is difficult to estimate the free energy. There are several methods calculating it, one of which is from the phonon density of states. But i did not sure this method can be used at high temperature, because the anhormanic effect is important here. Furthermore, how to get the internal energy here? The kinetic energy is easy to calculate, but how about the potential energy? You do not need any internal energy. what you may actually want to estimate is the T->0 extrapolation of both the free and internal energies (which coincide in the T->0 limit). I think that some estimate of this are available in the pw output, but others may know more than me about this. Yes, what you said is what i want. Maybe from the scf calculation, we can get something useful, cause scf gives out more information about energies. So, could some experts can said a little about this problem? Thank all. Jiayu --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100326/17d6221a/attachment-0001.htm
[Pw_forum] internal energy
Dear all, I found in the previous discussion that the energy in PWscf using Fermi-Dirac smearing is the free energy. Is it the total free energy including electrons and ions contribution? Furthermore, how to get the internal energy here? The kinetic energy is easy to calculate, but how about the potential energy? Thanks a lot. Jiayu --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] volume in output file.
>> >omega is the volume of the unit cell which in FCC is not alat^3 but 1/4 >of alat^3 > OK, thank you, Stefano and Mighfar Imam. I think it is the volume of ??unit cell", not "cell" as your anwser. We also can understand it as the volume of one effective atom in the cell. Therefore, for bcc, it should be 1/2 of alat^3, is right? Jiayu -- ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] volume in output file.
Dear all users, When i performed the vc-relax calculation, i found the "unit-cell volume" in the output file is not the volume of the supercell i used. I also found it is the same in the SCF calculation. For example, in SCF calculation, my input lattice ibrav =2 (.ie., fcc), celldm(1)=10.6920, then the output parameters are: lattice parameter (a_0) = 10.6920 a.u. ---a unit-cell volume = 305.5743---omega You can see omega is not the cubic of a. Then, how the volume "omega" in the code is calculated here? Is it included in the cell_base.f90 file? Thanks a lot. Jiayu -- ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] Baldereschi and MP point.
Thanks Stefano and Nicola. Your anwsers are so professional and very helpful. As your comments, i guess Gamma point used in the large disordered materials and liquids can improve the calculational efficiency twice as fast. And for symmetric crystal, Baldereschi point works better. Am i right? And i did not find the Baldereschi point in PWscf, so it is not implemented here? Thanks. In your mail: >From: Stefano de Gironcoli >Reply-To: >To: Jiayu Dai , PWSCF Forum >Subject: Re: [Pw_forum] Baldereschi and MP point. >Date:Wed, 17 Mar 2010 16:19:58 +0100 > >Dear Jiayu Dai > >the Baldereschi point and MP points are efficient choice because they >exploit the SYMMETRY properties of the system in order to sample the BZ >on a hopefully small set of points. >In liquid and disordered materials there is no symmetry and therefore >there is no symmetry-related k-point reduction and any regular grid of >points should be equally efficient. >On the other hand for large systems the BZ shrinks and the refolded >bands in the mini-BZ are almost flat which means that any single point >in the BZ should do the work. >In this situation Gamma is convenient because wfc (in absence of >spin-orbit) can be chosen as real in real space which implies that wfc >Fourier components of G and -G are related by complex conjugation and >you can use half the memory storage and cut by two the number of operations. > >best, > stefano > >Jiayu Dai wrote: >> Dear users, >> >> I have a question about the sample points in the Brillouin zone. We usaually use >> the MP point in our calculations, and it works well and fast in cubic >> crystal. >> However, for disordered materials or liquids, we usually use Gamma point >> only, >> such as point in CPMD. My question is how do we know the Gamma point is >> better >> than the Baldereschi mean value point, or on the contrary??Which one gives faster >> convergence? >> >> Thanks a lot. >> >> Jiayu >> >> >> >> >> -- >> --- >> Jiayu Dai >> Department of Physics >> National University of Defense Technology, >> Changsha, 410073, P R China >> - >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] PPs for Fe
Dear users, Did anybody generate PPs for Fe including 2s and 2p electrons? I want to consider these electrons at high pressure, but there are some problems when i generated the PPs. There is no errors to stop the generation PPs when i using ld1.x, but the scf calculation was always wrong. This is the input file for PPs. I found the orbital energies of PPs are different from AE. I tried to change the rcut, but the problems were always there. Could anybody help me to improve this generation? Thanks a lot. PPs: title='Fe' rel = 1 prefix='tmp/ld1', zed=26, config='1s2 2s2 2p6 3s2 3p6 4s1 3d6 4p1' iswitch=3, dft='PBE' nld=3, eminld=-5, emaxld=5 deld=0.01d0, rlderiv=1.3, / pseudotype=3, lloc=1, file_pseudopw='Fe.pbe-2s2p_van.UPF' zval=24 tm = .true. !nX n l occ nrg rmin rcut / 13 2S 1 0 2.000.001.101.25 2S 1 0 0.000.051.101.25 2P 2 1 6.000.001.101.30 2P 2 1 0.000.101.101.30 3S 2 0 2.000.001.201.50 3S 2 0 0.000.101.201.50 3P 3 1 6.000.001.301.50 3P 3 1 0.000.301.301.50 3D 5 2 6.000.001.301.7000 3D 5 2 0.000.301.301.7000 4S 3 0 1.000.001.301.7000 4S 3 0 0.000.501.301.7000 4P 4 1 1.000.001.301.7000
[Pw_forum] degauss in DOS calculation.
>At high temperature, I would expect that the smearing to > be used in scf and md calculations is larger than the > smearing needed to get a good-looking DOS. Thet serve > different purposes: the former is a physical smearing, > used to get the correct occupations; the latter is a > "mathematicl" smearing, used to get the DOS with a > moderate number of k-points > Thanks a lot. The figures of DOS using huge smearing is very different. So, i do not think we can use the "tetrahedra" method to calculate the DOS now. Is it right? Jiayu -- ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] degauss in DOS calculation.
Dear users, Recently, when i was calculating the DOS at finite temperature, i raised a doubt about it. As we know, the ngauss and degauss value in the input file of dos.x is important for the results. After the MD calculation at finite temperature, I did not know if we should use the same value in the scf calculation or MD calculation, that is, the electronic temperature. When temperature is low, .ie., lower than 0.2eV, the proplem is not important, because we can use a small smearing degauss value and the influence is small, regarding to the small value 0.2/13.6=0.015. However, when the temperaure is increasing, the value should also increase. My question is if we will use the same value of ngauss and degauss as in SCF file at high temperature? For example, when temperaure is 10 eV, i used smearing='fermi-dirac' and degauss=0.735 in MD and scf calculations. Then, if i used different nagauss and degauss values in DOS calculation, the results are very different. I am confused totally. The degauss represents the same meaning in SCF? Thanks in advance. Jiayu
[Pw_forum] negative PDOS is reasonable?
You were using different ngauss to calculate the DOS and PDOS. I suggest you use ngauss=0 for PDOS calculation. Jiayu >*** >for dos calculation >*** > > prefix = '1.pw', > outdir = './Cd', > fildos='Cd.dos', > Emin=1.0, Emax=15.0, DeltaE=0.1 > / > >for PDOS calculation. >* > > prefix = '1.pw', >> outdir = './Cd', > Emin=1.0, Emax=15.0, DeltaE=0.1 > ngauss=1, degauss=0.03 >/
[Pw_forum] Finite temperature exchange-correlation
Dear Users, Is there any description for the temperature dependent exchange correlation energy in QE? If no, and if i want to add this part, could i change the generated PPs at the same time? Thanks a lot. Jiayu
[Pw_forum] nondegenerate electrons in DFT.
So, is there the part of xc functional at finite temperature in QE code? I want to check the influence of the temperature-dependent xc functional at very high temperature. If there is not the one, i think we should change this part in the code. Furthermore, i think DFT can deal with the system when T/T_F is close to 1, but it should be failed when T/T_F is much greater than 1. Is it right? Thanks very much! > >Jiayu Dai wrote: > > > > Recently, i was dealing with systems with nondegenerate electrons, that is, when > > T/T_F > 1 (T_F is the fermi temperature). I read some papers, and somebody said > > that the calculation for these system is prohibitive in DFT. I did not know why > > they said so. As my understanding, there is no limit in DFT to do with these > > system. Although electrons are fermi particles, but the fermi distribution promise > > the right states of electrons in the calculations. And i did not find any > > explanation about this in the textbook of DFT in my hand. > > > > As an example, when the temperature is high enough, so that T/T_F is greater than > > 1, we can increase the bands window to deal with these cases, i think. Is it > > correct for my understanding? > > > > Thanks a lot. > > > > Jiayu > > > > Correct - you would use Fermi-Dirac for the electronic occupations, and > include > enough bands to make sure the the highest bands are almost empty. > > This is the canonical extension to DFT according to Mermin (look at his > Phys Rev papers > from the late 60s) - note that the true xc functional would be > temperature-dependent, but > you would use a 0 temperature one. There might be early work (Singwi ?) > on the matter. > > nicola > > > -- > - > Prof Nicola Marzari Department of Materials Science and Engineering > 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA > tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu > > -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] problem in the local inversion.
Thanks for your reply, professor. I found it is dependent on the PPs i chose. For Fe system, if i used the PP: Fe.pbe-nd-rrkjus.UPF, the calculation would stop in this case. But if i used Fe.pbe-sp-van.UPF, it was always going. Then, i think the PPs has significant influence. Merry Christmas and happy new year. :) Jiayu > hard to say. The problem is in subspace parallel diagonalization (or > in iterative > orthonormalization for Car-Parrinello dynamics). It means that one of > the LAPACK > algorithms used in the parallel algorithm returns an error message. > It may be due > to an ill-conceived algorithm that fails in some cases, to an ill- > conditioned matrix, to > the quality of mathematical libraries...hard to say > -- ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] problem in the local inversion.
Dear Users, Did anybody meet this problem: the hint of "problem in the local inversion" appears when the molecular dynamics calculation at high pressure was doing. Sometimes, when i changed the Pseudopotentials, this problem can be solved. But it appreared occasionally. And is it the problem of the code? Or the problem in my computer? Thanks in advance. Jiayu -- ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] nondegenerate electrons in DFT.
> > Correct - you would use Fermi-Dirac for the electronic occupations, and > include > enough bands to make sure the the highest bands are almost empty. > Thanks a lot. Therefore, we can deal with the nondegenerate electrons using this way. However, i think the convergence and the computational speed should be a problem in this case. > This is the canonical extension to DFT according to Mermin (look at his > Phys Rev papers > from the late 60s) - note that the true xc functional would be > temperature-dependent, but > you would use a 0 temperature one. There might be early work (Singwi ?) > on the matter. > About the effect of xc functional in MD, there is a work recently talking about it(High Energy Density Physics,5,2009,74). And the found small influence. Therefore, i think we can use a zero temperature xc functional here. Thanks. Jiayu -- ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] nondegenerate electrons in DFT.
Dear Users, Recently, i was dealing with systems with nondegenerate electrons, that is, when T/T_F > 1 (T_F is the fermi temperature). I read some papers, and somebody said that the calculation for these system is prohibitive in DFT. I did not know why they said so. As my understanding, there is no limit in DFT to do with these system. Although electrons are fermi particles, but the fermi distribution promise the right states of electrons in the calculations. And i did not find any explanation about this in the textbook of DFT in my hand. As an example, when the temperature is high enough, so that T/T_F is greater than 1, we can increase the bands window to deal with these cases, i think. Is it correct for my understanding? Thanks a lot. Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] mixing_mode: "local-TF" and "TF".
Dear Users, Recently, when i did some calculations of molecular dynamics using pwscf code, i found that the mixing_mode of local-TF and TF can improve the convergence greatly. However, i did not understand how it works. Could anybody tell me? I know the Thomas-Fermi theory, which is the foundation of DFT. So, the TF here is the same as the Thomas-Fermi theory? Are there any references about it? And is there any limitation for the usage of this mixing_mode? Thanks a lot. Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] PPs of Aluminum using ld1 code(including 11 valenceelectrons)
> >we constructed a ultrasoft 11e pseudopotential for Al (attached) and >tested it in Physical Review B 77, 172102 (2008) (if needed, maybe it >could be included in the pseudo table, with reference to the paper above). > >I would be a bit careful with a NCPP and 11e, since you will have only >one projector per angular momentum, but the energy of e.g. the 2s and >3s are very different. Thanks, nicola. For NCPP, there is really big difficult to generate PPs like this. I read your paper about Al at high pressure. There is something very similar to my job now. The 2s and 2p electrons should be considered in my system. Furthermore, would you please show some details about the PPs you sent? If i want to consider higher orbital such as 3D, i think i should generate new PP. If i understood correctly, the 3D orbital is not included in your PP. Is it? Thanks very much. Jiayu -- ------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] PPs of Aluminum using ld1 code(including 11 valence electrons)
Dear Users, I met a problem when i tried to construct a NCPP of Al using ld1. In this PP, the 2s and 2p orbitals should be considered as valence orbitals. I used the input file below, but the generated PP did not work well according to my test for the crystal constal and bulk modulus for Al crystal. I found the energies of orbitals in PPs are not equal to the energies of all electron calculation. We can find the information in the output file of ld1.x: n l nl e AE (Ry) e PS (Ry)De AE-PS (Ry) 1 0 2S 1( 2.00) -7.94999 -6.17363 -1.77636 2 1 2P 1( 6.00) -5.11868 -3.82463 -1.29405 2 0 3S 1( 2.00) -0.56982 -0.49211 -0.07771 3 1 3P 1( 1.00) -0.19934 -0.16136 -0.03798 It is shown that the difference is so large. Lorenzo suggested to add more projectors of 3S and 3P, but the problem seems to be there. So, how can i solve this problem? Any suggestion is much appreciated. The input file: title='Al', zed=13.0, rel=1, config='[He] 2s2 2p6 3s2 3p1 3d-2' iswitch=3, dft='PBE', / lloc=2, pseudotype=2, nlcc = .true. tm = .true. , file_pseudopw='Al.pbe-tm-nc.UPF', / 5 2S 1 0 2.00 0.00 2.00 2.00 2P 2 1 6.00 0.00 2.00 2.00 3S 2 0 2.00 0.00 2.40 2.40 3P 3 1 1.00 0.00 2.70 2.70 3D 5 2 -2.00 0.25 2.30 2.30 -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] How to consider more valence electrons inPseudopotentials?
Thank you, Lorenzo, now it can work as your suggestion. But there is another question: I tested the PP considering the lattice constant of Al crystal. The total energy became lower when the lattice constant in input file is larger. We know the energy shuold increase when the lattice constant is greater than some value, but it did not happen in my case. I tried to increase the rcut to 20.0, but it seems to be the same. So, what's the proplem here? The input of PP is following: title='Al', zed=13.0, rel=1, config='[He] 2s2 2p6 3s2 3p1 3d-2' iswitch=3, dft='PBE', / lloc=2, pseudotype=2, nlcc = .true. tm = .true. , file_pseudopw='Al.pbe-tm-nc.UPF', author='DJY', / 5 2S 1 0 2.00 0.00 2.00 2.00 2P 2 1 6.00 0.00 2.00 2.00 3S 2 0 2.00 0.00 2.40 2.40 3P 3 1 1.00 0.00 2.70 2.70 3D 5 2 -2.00 0.25 2.30 2.30 In your mail: >From: "Lorenzo Paulatto" >Reply-To: >To: "Jiayu Dai" , "PWSCF Forum" pwscf.org> >Subject: Re: [Pw_forum] How to consider more valence electrons in Pseudopotentials? >Date:Wed, 07 Oct 2009 14:19:21 +0200 > >In data 07 ottobre 2009 alle ore 13:47:35, Jiayu Dai >ha scritt> [He] 2s2 sp6 3s2 3p1 3d-2 >> 5 >> 2S 1 0 2.00 0.00 1.60 1.6> 2P 2 1 6.00 0.00 1.60 1.6> 3S 3 0 2.00 0.00 >> 2.40 2.4> 3P 4 1 1.00 0.05 2.60 2.6> 3D 5 2 -2.00 0.25 2.30 2.3> > > And the errors tell me ps-label wrong. > It is not very clear to me what's your problem, please remember to ALWAYS >attach the full output of the calculation. Anyway, you are requesting the >2S pseudo-wavefunction to have zero node and the 3S one to have 2 nodes,which >is at least awkward. The situation is even worst for the 3P, as for >no apparent reason you have set their principal quantum number to 4. > Finally, you have put electrons in the 3P norm-conserving orbital and also specified a positive energy for it, that will make it unbound. It is notnecessarily wrong, but I would not do it before having explored any other >possibility. > Change the input as following and it may wor5 > 2S 1 0 2.00 0.00 1.60 1.60 >2P 2 1 6.00 0.00 1.60 1.60 >3S 2 0 2.00 0.00 2.40 2.40 >3P 3 1 1.00 0.00 2.60 2.60 >3D 5 2 -2.00 0.25 2.30 2.30 > > > -- >Lorenzo PaulattoSISSA & DEMOCRITOS (Triestphone: +39 040 3787 511 >skype: paulawww: http://people.sissa.it/~paulatto/ > *** save italian brains *** http://saveitalianbrains.wordpress.com >
[Pw_forum] How to consider more valence electrons in Pseudopotentials?
Dear Users, I have a question about the generation of pseudopotential(PP): how to consider more electrons as valence electrons? For example, the configurations of Al is 1s2 2s2 2p6 3s2 3p1, and we usually consider 3s2 3p1 as valence electrons. Now, i want consider 2s2 and 2p6 as valence electrons also. Then, i should generate new PP. I used the configuration in inputfile of ld1.x [He] 2s2 sp6 3s2 3p1 3d-2 5 2S 1 0 2.00 0.00 1.60 1.60 2P 2 1 6.00 0.00 1.60 1.60 3S 3 0 2.00 0.00 2.40 2.40 3P 4 1 1.00 0.05 2.60 2.60 3D 5 2 -2.00 0.25 2.30 2.30 And the errors tell me ps-label wrong. I knew if i treat the 2s and 2p electrons as semicore states, this propblem can be considered partly. But the question is how to consider them as semicore states? Can they be like this? [He] 2s2 2p6 3s0 3p0 3d0 3 2S 1 0 2.00 0.00 1.60 1.60 2P 2 1 6.00 0.00 1.60 1.60 3D 3 2 0.00 0.05 2.30 2.30 Here, the cutoff energy will be tested after the generation of PPs. Thanks in advance. Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] TDDFT and GW
Oh, it'so exciting. I will try it, and i hope everyone like me can enjoy it. Thanks very much. Jiayu In your mail: >From: Geoffrey Stenuit >Reply-To: >To: Jiayu Dai , PWSCF Forum , q-e-users at qe-forge.org >Subject: Re: [Pw_forum] TDDFT and GW >Date:Tue, 11 Aug 2009 11:32:35 +0200 > >Dear Jiayu and Pwscf Users, > > It is our pleasure to inform you that a GW code is now implemented in > the CVS version of Q.E. . > This code (GWW) is based on the used of Wannier-like orbitals [see PRB > 79, 201104(R) (2009) ] for evaluating the polarization propagator. It > allows to address large systems (a few hundreds of atoms). > > Examples for using the code can be found either in the > examples/GWW_examples directory from the main QE directory, or on our > webpage (still under construction...): > > http://gww.qe-forge.org/ > > For its installation: "./configure" and "make gww" will generate the GWW > binaries. > > Regards, > > Joe and Paolo > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] TDDFT and GW
Dear all, It's so exciting to see the new release of espresso-4.1, and a lot of new parts in the code. But i would like to know if it includes the parts of TDDFT and GW? They have been discussed a lot before, and expected to be done soon? By the way, if we want change something about the exchange-correction functions in the code, what's the step to do it? It should be a big job? Best wishes. Jiayu -- --- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -
[Pw_forum] Fermi energy in doped material.
Dear all, As we know, the fermi energy of semiconductor can be placed anywhere in the band gap. For intinsic semiconductor, the calculation using pw.x is in agreement with it. But for doped semiconductor, for example, heavily doped semiconductor, the fermi energy should shift into the conduction band or valence band(depend on the type of doping), but the gap is always there. So, the question is: How could we know the heavily doped semiconductor is a metal or semiconductor? Or, the fermi energy calculated is not appropriate in this case? Thanks a lot. -- Jiayu Dai National University of Defense Technology, P R China
[Pw_forum] God bless Italy.
There is an earthquake in Itlay in these days, a lot of lives gone, and a lot of people injury. I hope everything can be better soon, and God bless Italian people. Regards. -- Jiayu Dai National University of Defense Technology, P R China
[Pw_forum] I can't print my bands
> > > > 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 > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Pieremanuele Canepa > Room 230 > School of Physical Sciences, Ingram Building, > University of Kent, Canterbury, Kent, > CT2 7NH > United Kingdom > --- > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090324/54351a09/attachment-0001.htm > > -- > > Message: 2 > Date: Tue, 24 Mar 2009 14:57:13 +0100 > From: Gabriele Sclauzero > Subject: Re: [Pw_forum] I can't print my bands > To: PWSCF Forum > Message-ID: <49C8E6B9.2020205 at sissa.it> > > > Pieremanuele Canepa wrote: > > I tried to do as you suggested me (removing the call to the subroutine > > and recompiling), what I get if I try to run it is: > > Program POST-PROC v.4.0.4 starts ... > > Today is 24Mar2009 at 10:55:52 > > It seems that nothing works... > > Why do you think that nothing works? I think that in the serial version > without symmetry > analysis this is the only output given by bands.x on stdout. > You should find your bands in the filband file. Is it there? > > GS > > > Do you have any suggestion? > > Cheers, Piero > > > > On Tue, Mar 24, 2009 at 7:54 AM, Gabriele Sclauzero > <mailto:sclauzer at sissa.it>> wrote: > > > > > > > > Pieremanuele Canepa wrote: > > > Dear all, > > > I am attempting to figure out how to print out a bands graph of > > my AFM > > > hematite. > > > Then I prepared the file band.in <http://band.in> > > <http://band.in/> as explained in > > > /Doc/INPUT_Band > > > and I attached it down here > > > > > > prefix='band_BLYP', > > > outdir='/home/pc229/backup/ > > > Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/opt_bulk_BLYP/', > > > filband='band_BLYP.out', > > > / > > > > > > if try to run it using bands.x I will get in my output file the > > > following error: > > > Program POST-PROC v.4.0.4 starts ... > > > Today is 23Mar2009 at 18:56:50 > > > > > > > > %% > > > from bands : error # 1 > > > The bands code with constrained magnetization has not been > > tested > > > > > %% > > > > > > stopping ... > > > > You are trying to use bands.x with a feature that has not been > > tested (as the message > > says). If you trust what you are doing, you can simply comment the > > corresponding call to > > errore subroutine in bands.f90 and recompile. You may want to test > > it before doing serious > > calculations. > > > > If you simply need it to extract the eigenvalues from a scf/nscf > > pw.x calculations (using > > no_overlap=.TRUE.) I think it should be safe, but if you need it to > > reorder bands or do a > > symmetry analysis of bands (lsym=.TRUE.) you should be careful and > > double-check results. > > > > Cheers > > > > GS > > > > > > > > > > > > So, what I am suppose to do ? How can I print my bands?? > > > Thank you, Piero > > > -- Jiayu Dai National University of Defense Technology, P R China
[Pw_forum] finite temperature DFT
> Correct (re tempw). But note that unless you have high temperatures, of thousands of degrees, you will not see much of an effect (at all) inwhat happens to the electron > Try it yourself, and see how much e.g. forces on atoms depend > onsmearing_width. > > The chemical potential of the electrons is the fermi energy, fixed sthat you have system neutrality, or whatever you specify in nele > The atoms are fixed in number, so you cannot specify their chemical >potential - you would do simulations in the NVT or NPT ensemble, botfor the >ions and the electrons. > Thanks, Nicola. I have another problem: how to set the number of bands in the scf or MD calculation? The nbnd parameter is just meaningful in the DOS or the band calculations. Is that the nele parameter? And could you tell me which file incudes the program of ferimi-dirac? Is that weights.f90? Besides, in pwscf, the GGA+U is note performed now, right? Thanks. ------ Jiayu Dai National University of Defense Technology, P R China
