[Pw_forum] How to set Occupation to Calculate Grapgene DOS?
On 01/24/2014 08:33 PM, Li, Run wrote: > I used the Fermi Energy in NSCF calculation preceding the DOS calculation as > the Fermi Energy for DOS, and recalibrated the DOS E=0 to it. I also used the > nscf Fermi energy (mp smearing with degauss=0.02) preceding bands calculation > as the Fermi Energy for Bands. Is that acceptable? > Yes, you did everything correctly. Then I think the only problem is not enough k-points. If there is no k-point close enough to the Dirac point, the DOS calculation cannot invent it: there will be a hole in the DOS. You normally need at least 32x32x1 k-points for an accurate calculation in graphene. p.s. what is Grapgene? -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
[Pw_forum] Undefined reference to gfortran
On 01/24/2014 05:57 PM, BENYAHIA NEZHA wrote: > band-3c.for Dear Nezha, There is no such file in the Quantum-ESPRESSO distribution. I would recommend you ask whomever provided it to you. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
[Pw_forum] How to set Occupation to Calculate Grapgene DOS?
I used the Fermi Energy in NSCF calculation preceding the DOS calculation as the Fermi Energy for DOS, and recalibrated the DOS E=0 to it. I also used the nscf Fermi energy (mp smearing with degauss=0.02) preceding bands calculation as the Fermi Energy for Bands. Is that acceptable? Run Li Department of Chemistry University of North Dakota -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: Friday, January 24, 2014 4:02 AM To: PWSCF Forum Subject: Re: [Pw_forum] How to set Occupation to Calculate Grapgene DOS? On Thu, 2014-01-23 at 19:09 +, Li, Run wrote: > I?m trying to calculate the DOS of graphene, but no matter what > functional and pseudopotential I use, I keep getting DOS=0 about > 1.4eV around Fermi level , even though the bands calculation can get > the Dirac point at K point, showing the conduction band is touching > the valence bands, so graphene is a semi-metal. what is your definition of "Fermi energy"? note that E=0 is neither the Fermi energy nor the vacuum level: it means nothing. See items 6.8 and 6.9, http://www.quantum-espresso.org/faq/self-consistency P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Undefined reference to gfortran
Hello, I'am using quantum espresso in my searches, but i'am still a beginner in this domain. I have faced a problem in which it prevent me to compile my program, i have looked all around the internet for the hope of finding a solution to this issue but unfortunately nothing was found. If you have some solution to this problem, please don't hesitate for helping me, and i you will be so gratefull. Here is the message that i have received when writing the command "gcc band-3c.for" root at b-HP-Pavilion-Sleekbook-15-PC:/home/band# gcc band-3c.for /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?: band-3c.for:(.text+0x63): r?f?rence ind?finie vers ? _gfortran_st_open ? band-3c.for:(.text+0xaf): r?f?rence ind?finie vers ? _gfortran_st_read ? band-3c.for:(.text+0xcc): r?f?rence ind?finie vers ? _gfortran_transfer_real ? band-3c.for:(.text+0xe9): r?f?rence ind?finie vers ? _gfortran_transfer_real ? band-3c.for:(.text+0x106): r?f?rence ind?finie vers ? _gfortran_transfer_real ? band-3c.for:(.text+0x114): r?f?rence ind?finie vers ? _gfortran_st_read_done ? band-3c.for:(.text+0x14a): r?f?rence ind?finie vers ? _gfortran_st_read ? band-3c.for:(.text+0x167): r?f?rence ind?finie vers ? _gfortran_transfer_real ? band-3c.for:(.text+0x184): r?f?rence ind?finie vers ? _gfortran_transfer_real ? band-3c.for:(.text+0x1a1): r?f?rence ind?finie vers ? _gfortran_transfer_real ? band-3c.for:(.text+0x1be): r?f?rence ind?finie vers ? _gfortran_transfer_real ? band-3c.for:(.text+0x1db): r?f?rence ind?finie vers ? _gfortran_transfer_real ? /tmp/ccxmgVZP.o:band-3c.for:(.text+0x1f8): encore plus de r?f?rences ind?finies suivent vers ? _gfortran_transfer_real ? /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?: band-3c.for:(.text+0x240): r?f?rence ind?finie vers ? _gfortran_st_read_done ? band-3c.for:(.text+0x28a): r?f?rence ind?finie vers ? _gfortran_st_write ? band-3c.for:(.text+0x2a7): r?f?rence ind?finie vers ? _gfortran_transfer_integer_write ? band-3c.for:(.text+0x2c4): r?f?rence ind?finie vers ? _gfortran_transfer_real_write ? band-3c.for:(.text+0x2e1): r?f?rence ind?finie vers ? _gfortran_transfer_real_write ? band-3c.for:(.text+0x2fe): r?f?rence ind?finie vers ? _gfortran_transfer_real_write ? band-3c.for:(.text+0x31b): r?f?rence ind?finie vers ? _gfortran_transfer_real_write ? band-3c.for:(.text+0x338): r?f?rence ind?finie vers ? _gfortran_transfer_real_write ? /tmp/ccxmgVZP.o:band-3c.for:(.text+0x355): encore plus de r?f?rences ind?finies suivent vers ? _gfortran_transfer_real_write ? /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?: band-3c.for:(.text+0x39d): r?f?rence ind?finie vers ? _gfortran_st_write_done ? /tmp/ccxmgVZP.o: dans la fonction ? main ?: band-3c.for:(.text+0x3d7): r?f?rence ind?finie vers ? _gfortran_set_args ? band-3c.for:(.text+0x3eb): r?f?rence ind?finie vers ? _gfortran_set_options ? collect2: erreur: ld a retourn? 1 code d'?tat d'ex?cution The file "band-3c.for": c plot structure de bande c point du klist a,b,c c les energies d,e,f,g,h,p,q,r,s,t(nombre de bande) real*8 a,b,c,d,e,f,g,h,i,j,k real*8 l,m,n,o,p,q,r,s real*8 t,u,v,w,x,y,z,aa real*8 bb,cc integer iii c Lire les energies apartir du fichier out ZnSbands.dat open(unit=2,status='unknown', file='GaAs-band') c i est le nonbre de point dans le klist do iii=1,91 read(2,*) a,b,c read(2,*) d,e,f,g,h,i,j,k write(3,10) iii,d,e,f,g,h,i,j,k 10 format(3x,I3,3x,120(f12.4,4x)) end do end -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140124/da37b47c/attachment.html
[Pw_forum] Undefined reference to gfortran
Em 24-01-2014 15:02, Axel Kohlmeyer escreveu: > On Fri, Jan 24, 2014 at 11:57 AM, BENYAHIA NEZHA > wrote: >> Hello, >> I'am using quantum espresso in my searches, but i'am still a beginner in >> this domain. I have faced a problem in which it prevent me to compile my >> program, i have looked all around the internet for the hope of finding a >> solution to this issue but unfortunately nothing was found. > > that is probably because the solution is *too* obvious. you need to > use a Fortran compiler to compile fortran code. Axel, what is obvious to me and you may not be to others. Please calm down. > where did you learn programming??? Perhaps he/she ( i'm sorry, i cannot tell from your name ) have not learned programming. I would expect this kind of mistake in such case. [ ]'s
[Pw_forum] Question on SCF
On Fri, 2014-01-24 at 13:58 +, Hadi Arefi wrote:
> celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!
it can, if ibrav=0. In that case, the length of the first lattice
vector is the lattice parameter.
P.
>
>
>
>
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org]
> On Behalf Of Heng Luo
> Sent: 23 January 2014 21:05
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Question on SCF
>
>
>
> To whom it concerns,
>
>
>
>
>
> I am trying to use QuantumEspresso to do some geometry optimization
> calculations. But my self-consistency does not converge. I have tried
> your ideas in the official site, but it is still not working. Can you
> give me some suggestion?
>
>
>
>
>
> Here is my input data:
>
>
>
>
>
>
>
> calculation = 'vc-relax'
>
> pseudo_dir= '/home/frankhen/espresso/pseudo/'
>
> restart_mode = 'from_scratch'
>
> prefix= 'sto',
>
> verbosity = 'high',
>
> /
>
>
>
> ibrav = 0
>
> celldm(1) = 0
>
> nat= 39,
>
> ntyp = 5,
>
> ecutwfc= 25.0,
>
> ecutrho= 250.0,
>
> occupations= 'smearing',
>
> degauss= 0.05,
>
> /
>
>
>
> conv_thr = 1.D-4,
>
> electron_maxstep = 1,
>
> mixing_beta = 0.3,
>
> diagonalization = 'cg',
>
> /
>
>
>
> /
>
>
>
>cell_dynamics = 'damp-w' ,
>
>press = 0.00 ,
>
>wmass = 0.0070
>
> /
>
> ATOMIC_SPECIES
>
> Fe 55.85 Fe.pbe-sp-van_ak.UPF
>
> Co 58.93 Co.pbe-sp-van.UPF
>
> La 138.91 La.pbe-nsp-van.UPF
>
> Sr 87.62 Sr.pbe-nsp-van.UPF
>
> O 15.9994 O.pbe-van_ak.UPF
>
> ATOMIC_POSITIONS
>
> Fe 0.5 0 0 1 1 1
>
> Fe 0 0.5 0 1 1 1
>
> Fe 0 0 0.5 1 1 1
>
> Fe 0 0.5 0.5 1 1 1
>
> Fe 0.5 0 0.5 1 1 1
>
> Fe 0.5 0.5 0 1 1 1
>
> Co 0 0 0 1 1 1
>
> Co 0.5 0.5 0.5 1 1 1
>
> La 0.25 0.25 0.25 1 1 1
>
> La 0.25 0.75 0.25 1 1 1
>
> La 0.25 0.25 0.75 1 1 1
>
> La 0.75 0.25 0.75 1 1 1
>
> La 0.75 0.75 0.25 1 1 1
>
> La 0.75 0.75 0.75 1 1 1
>
> Sr 0.75 0.25 0.25 1 1 1
>
> Sr 0.25 0.75 0.75 1 1 1
>
> O 0 0.25 0 1 1 1
>
> O 0 0 0.25 1 1 1
>
> O 0.75 0 0 1 1 1
>
> O 0.5 0.25 0 1 1 1
>
> O 0.5 0 0.25 1 1 1
>
> O 0.25 0.5 0 1 1 1
>
> O 0 0.75 0 1 1 1
>
> O 0 0.5 0.25 1 1 1
>
> O 0.25 0 0.5 1 1 1
>
> O 0 0.25 0.5 1 1 1
>
> O 0 0 0.75 1 1 1
>
> O 0.25 0.5 0.5 1 1 1
>
> O 0 0.75 0.5 1 1 1
>
> O 0 0.5 0.75 1 1 1
>
> O 0.75 0 0.5 1 1 1
>
> O 0.5 0.25 0.5 1 1 1
>
> O 0.5 0 0.75 1 1 1
>
> O 0.75 0.5 0 1 1 1
>
> O 0.5 0.75 0 1 1 1
>
> O 0.5 0.5 0.25 1 1 1
>
> O 0.75 0.5 0.5 1 1 1
>
> O 0.5 0.75 0.5 1 1 1
>
> O 0.5 0.5 0.75 1 1 1
>
> K_POINTS {automatic}
>
> 2 2 2 0 0 0
>
> CELL_PARAMETERS {angstrom}
>
> 14.74 0.0 0.0
>
> 0.0 14.74 0.0
>
> 0.0 0.0 14.74
>
>
>
> Sincerely,
>
> Heng
>
>
>
>
>
> --
>
> Heng Luo
>
> Ph.D candidate
>
>
> Department of Mechanical Engineering
>
>
> 15 Saint Mary's Street, Room 122
>
>
> Brookline, Ma 02446
>
>
> Boston University
>
>
>
>
>
> Office: 617-353-8469
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Question on SCF
>>celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!
this is a strange choice for celldm, however the units of CELL_PARAMETERS are
set to angstroms (as opposed to alat) so it should be OK (i.e. not zero cell
size)
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf
of Hadi Arefi [hadi.ar...@tyndall.ie]
Sent: Friday, January 24, 2014 1:58 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Question on SCF
celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Heng Luo
Sent: 23 January 2014 21:05
To: pw_forum at pwscf.org
Subject: [Pw_forum] Question on SCF
To whom it concerns,
I am trying to use QuantumEspresso to do some geometry optimization
calculations. But my self-consistency does not converge. I have tried your
ideas in the official site, but it is still not working. Can you give me some
suggestion?
Here is my input data:
calculation = 'vc-relax'
pseudo_dir= '/home/frankhen/espresso/pseudo/'
restart_mode = 'from_scratch'
prefix= 'sto',
verbosity = 'high',
/
ibrav = 0
celldm(1) = 0
nat= 39,
ntyp = 5,
ecutwfc= 25.0,
ecutrho= 250.0,
occupations= 'smearing',
degauss= 0.05,
/
conv_thr = 1.D-4,
electron_maxstep = 1,
mixing_beta = 0.3,
diagonalization = 'cg',
/
/
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.0070
/
ATOMIC_SPECIES
Fe 55.85 Fe.pbe-sp-van_ak.UPF
Co 58.93 Co.pbe-sp-van.UPF
La 138.91 La.pbe-nsp-van.UPF
Sr 87.62 Sr.pbe-nsp-van.UPF
O 15.9994 O.pbe-van_ak.UPF
ATOMIC_POSITIONS
Fe 0.5 0 0 1 1 1
Fe 0 0.5 0 1 1 1
Fe 0 0 0.5 1 1 1
Fe 0 0.5 0.5 1 1 1
Fe 0.5 0 0.5 1 1 1
Fe 0.5 0.5 0 1 1 1
Co 0 0 0 1 1 1
Co 0.5 0.5 0.5 1 1 1
La 0.25 0.25 0.25 1 1 1
La 0.25 0.75 0.25 1 1 1
La 0.25 0.25 0.75 1 1 1
La 0.75 0.25 0.75 1 1 1
La 0.75 0.75 0.25 1 1 1
La 0.75 0.75 0.75 1 1 1
Sr 0.75 0.25 0.25 1 1 1
Sr 0.25 0.75 0.75 1 1 1
O 0 0.25 0 1 1 1
O 0 0 0.25 1 1 1
O 0.75 0 0 1 1 1
O 0.5 0.25 0 1 1 1
O 0.5 0 0.25 1 1 1
O 0.25 0.5 0 1 1 1
O 0 0.75 0 1 1 1
O 0 0.5 0.25 1 1 1
O 0.25 0 0.5 1 1 1
O 0 0.25 0.5 1 1 1
O 0 0 0.75 1 1 1
O 0.25 0.5 0.5 1 1 1
O 0 0.75 0.5 1 1 1
O 0 0.5 0.75 1 1 1
O 0.75 0 0.5 1 1 1
O 0.5 0.25 0.5 1 1 1
O 0.5 0 0.75 1 1 1
O 0.75 0.5 0 1 1 1
O 0.5 0.75 0 1 1 1
O 0.5 0.5 0.25 1 1 1
O 0.75 0.5 0.5 1 1 1
O 0.5 0.75 0.5 1 1 1
O 0.5 0.5 0.75 1 1 1
K_POINTS {automatic}
2 2 2 0 0 0
CELL_PARAMETERS {angstrom}
14.74 0.0 0.0
0.0 14.74 0.0
0.0 0.0 14.74
Sincerely,
Heng
--
Heng Luo
Ph.D candidate
Department of Mechanical Engineering
15 Saint Mary's Street, Room 122
Brookline, Ma 02446
Boston University
Office: 617-353-8469
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[Pw_forum] Hands-on Tutorial on Excited State Spectroscopy: GW and BSE using the Yambo code
Dear all, I would like to draw your attention on the following tutorial about the yambo code: Hands-on Tutorial on Excited State Spectroscopy: GW and BSE using the Yambo code to take place in Rome, Italy, 7-9 May 2014 The school is aimed at PhD students, post-docs, and researchers and will provide training in the calculations of electronic and optical properties of materials by means of many body perturbation theory (MBPT). Topics will cover fundamental concepts of MBPT as well as commonly used approximations to calculate quasiparticle properties (GW) and optical spectra (Bethe-Salpeter equation). Hands-on tutorials using the Yambo code will form an essential part of the school and will train the attendees step by step from the ground state calculations to more advanced calculations of electronic and optical properties of real materials. Further information, preliminary program, and list of lecturers can be found on the school website: http://www.yambo-code.org/events/roma2014/index.php The deadline for registration (compulsory) is 16th March 2014. The number of participants is restricted to about 20 students. Accepted participants will be informed by 19th March 2014. A limited number of fellowships are available to fully cover the accommodation and food costs for the participants. Fellowship request has to be marked on the registration form. For any questions feel free to contact the organizers at yambo.school2014 at gmail.com The organizers: ? Andrea Ferretti???S3 Center, Istituto Nanoscienze, CNR, Modena (Italy). Conor Hogan???Istituto di Struttura della Materia (ISM), CNR, Rome. Andrea Marini?Istituto di Struttura della Materia (ISM), CNR, Monterotondo. Maurizia Palummo Dip. di Fisica, Univ, of Rome "Tor Vergata", Rome. Davide Sangalli???Istituto di Struttura della Materia (ISM), CNR, Monterotondo. Daniele Varsano???S3 Center, Istituto Nanoscienze, CNR, Modena (Italy).
[Pw_forum] Question on SCF
celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Heng Luo
Sent: 23 January 2014 21:05
To: pw_forum at pwscf.org
Subject: [Pw_forum] Question on SCF
To whom it concerns,
I am trying to use QuantumEspresso to do some geometry optimization
calculations. But my self-consistency does not converge. I have tried your
ideas in the official site, but it is still not working. Can you give me some
suggestion?
Here is my input data:
calculation = 'vc-relax'
pseudo_dir= '/home/frankhen/espresso/pseudo/'
restart_mode = 'from_scratch'
prefix= 'sto',
verbosity = 'high',
/
ibrav = 0
celldm(1) = 0
nat= 39,
ntyp = 5,
ecutwfc= 25.0,
ecutrho= 250.0,
occupations= 'smearing',
degauss= 0.05,
/
conv_thr = 1.D-4,
electron_maxstep = 1,
mixing_beta = 0.3,
diagonalization = 'cg',
/
/
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.0070
/
ATOMIC_SPECIES
Fe 55.85 Fe.pbe-sp-van_ak.UPF
Co 58.93 Co.pbe-sp-van.UPF
La 138.91 La.pbe-nsp-van.UPF
Sr 87.62 Sr.pbe-nsp-van.UPF
O 15.9994 O.pbe-van_ak.UPF
ATOMIC_POSITIONS
Fe 0.5 0 0 1 1 1
Fe 0 0.5 0 1 1 1
Fe 0 0 0.5 1 1 1
Fe 0 0.5 0.5 1 1 1
Fe 0.5 0 0.5 1 1 1
Fe 0.5 0.5 0 1 1 1
Co 0 0 0 1 1 1
Co 0.5 0.5 0.5 1 1 1
La 0.25 0.25 0.25 1 1 1
La 0.25 0.75 0.25 1 1 1
La 0.25 0.25 0.75 1 1 1
La 0.75 0.25 0.75 1 1 1
La 0.75 0.75 0.25 1 1 1
La 0.75 0.75 0.75 1 1 1
Sr 0.75 0.25 0.25 1 1 1
Sr 0.25 0.75 0.75 1 1 1
O 0 0.25 0 1 1 1
O 0 0 0.25 1 1 1
O 0.75 0 0 1 1 1
O 0.5 0.25 0 1 1 1
O 0.5 0 0.25 1 1 1
O 0.25 0.5 0 1 1 1
O 0 0.75 0 1 1 1
O 0 0.5 0.25 1 1 1
O 0.25 0 0.5 1 1 1
O 0 0.25 0.5 1 1 1
O 0 0 0.75 1 1 1
O 0.25 0.5 0.5 1 1 1
O 0 0.75 0.5 1 1 1
O 0 0.5 0.75 1 1 1
O 0.75 0 0.5 1 1 1
O 0.5 0.25 0.5 1 1 1
O 0.5 0 0.75 1 1 1
O 0.75 0.5 0 1 1 1
O 0.5 0.75 0 1 1 1
O 0.5 0.5 0.25 1 1 1
O 0.75 0.5 0.5 1 1 1
O 0.5 0.75 0.5 1 1 1
O 0.5 0.5 0.75 1 1 1
K_POINTS {automatic}
2 2 2 0 0 0
CELL_PARAMETERS {angstrom}
14.74 0.0 0.0
0.0 14.74 0.0
0.0 0.0 14.74
Sincerely,
Heng
--
Heng Luo
Ph.D candidate
Department of Mechanical Engineering
15 Saint Mary's Street, Room 122
Brookline, Ma 02446
Boston University
Office: 617-353-8469
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[Pw_forum] Undefined reference to gfortran
On Fri, Jan 24, 2014 at 11:57 AM, BENYAHIA NEZHA wrote: > Hello, > I'am using quantum espresso in my searches, but i'am still a beginner in > this domain. I have faced a problem in which it prevent me to compile my > program, i have looked all around the internet for the hope of finding a > solution to this issue but unfortunately nothing was found. that is probably because the solution is *too* obvious. you need to use a Fortran compiler to compile fortran code. where did you learn programming??? > If you have some solution to this problem, please don't hesitate for > helping me, and i you will be so gratefull. > Here is the message that i have received when writing the command "gcc > band-3c.for" > > root at b-HP-Pavilion-Sleekbook-15-PC:/home/band# gcc band-3c.for > /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?: > band-3c.for:(.text+0x63): r?f?rence ind?finie vers ? _gfortran_st_open ? > band-3c.for:(.text+0xaf): r?f?rence ind?finie vers ? _gfortran_st_read ? > band-3c.for:(.text+0xcc): r?f?rence ind?finie vers ? _gfortran_transfer_real > ? > band-3c.for:(.text+0xe9): r?f?rence ind?finie vers ? _gfortran_transfer_real > ? > band-3c.for:(.text+0x106): r?f?rence ind?finie vers ? > _gfortran_transfer_real ? > band-3c.for:(.text+0x114): r?f?rence ind?finie vers ? _gfortran_st_read_done > ? > band-3c.for:(.text+0x14a): r?f?rence ind?finie vers ? _gfortran_st_read ? > band-3c.for:(.text+0x167): r?f?rence ind?finie vers ? > _gfortran_transfer_real ? > band-3c.for:(.text+0x184): r?f?rence ind?finie vers ? > _gfortran_transfer_real ? > band-3c.for:(.text+0x1a1): r?f?rence ind?finie vers ? > _gfortran_transfer_real ? > band-3c.for:(.text+0x1be): r?f?rence ind?finie vers ? > _gfortran_transfer_real ? > band-3c.for:(.text+0x1db): r?f?rence ind?finie vers ? > _gfortran_transfer_real ? > /tmp/ccxmgVZP.o:band-3c.for:(.text+0x1f8): encore plus de r?f?rences > ind?finies suivent vers ? _gfortran_transfer_real ? > /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?: > band-3c.for:(.text+0x240): r?f?rence ind?finie vers ? _gfortran_st_read_done > ? > band-3c.for:(.text+0x28a): r?f?rence ind?finie vers ? _gfortran_st_write ? > band-3c.for:(.text+0x2a7): r?f?rence ind?finie vers ? > _gfortran_transfer_integer_write ? > band-3c.for:(.text+0x2c4): r?f?rence ind?finie vers ? > _gfortran_transfer_real_write ? > band-3c.for:(.text+0x2e1): r?f?rence ind?finie vers ? > _gfortran_transfer_real_write ? > band-3c.for:(.text+0x2fe): r?f?rence ind?finie vers ? > _gfortran_transfer_real_write ? > band-3c.for:(.text+0x31b): r?f?rence ind?finie vers ? > _gfortran_transfer_real_write ? > band-3c.for:(.text+0x338): r?f?rence ind?finie vers ? > _gfortran_transfer_real_write ? > /tmp/ccxmgVZP.o:band-3c.for:(.text+0x355): encore plus de r?f?rences > ind?finies suivent vers ? _gfortran_transfer_real_write ? > /tmp/ccxmgVZP.o: dans la fonction ? MAIN__ ?: > band-3c.for:(.text+0x39d): r?f?rence ind?finie vers ? > _gfortran_st_write_done ? > /tmp/ccxmgVZP.o: dans la fonction ? main ?: > band-3c.for:(.text+0x3d7): r?f?rence ind?finie vers ? _gfortran_set_args ? > band-3c.for:(.text+0x3eb): r?f?rence ind?finie vers ? _gfortran_set_options > ? > collect2: erreur: ld a retourn? 1 code d'?tat d'ex?cution > > The file "band-3c.for": > > c plot structure de bande > c point du klist a,b,c > c les energies d,e,f,g,h,p,q,r,s,t(nombre de bande) >real*8 a,b,c,d,e,f,g,h,i,j,k >real*8 l,m,n,o,p,q,r,s >real*8 t,u,v,w,x,y,z,aa >real*8 bb,cc >integer iii > c Lire les energies apartir du fichier out ZnSbands.dat >open(unit=2,status='unknown', file='GaAs-band') > > c i est le nonbre de point dans le klist >do iii=1,91 >read(2,*) a,b,c >read(2,*) d,e,f,g,h,i,j,k >write(3,10) iii,d,e,f,g,h,i,j,k > 10 format(3x,I3,3x,120(f12.4,4x)) >end do >end > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] How to set Occupation to Calculate Grapgene DOS?
On Thu, 2014-01-23 at 19:09 +, Li, Run wrote: > I?m trying to calculate the DOS of graphene, but no matter what > functional and pseudopotential I use, I keep getting DOS=0 about > 1.4eV around Fermi level , even though the bands calculation can get > the Dirac point at K point, showing the conduction band is touching > the valence bands, so graphene is a semi-metal. what is your definition of "Fermi energy"? note that E=0 is neither the Fermi energy nor the vacuum level: it means nothing. See items 6.8 and 6.9, http://www.quantum-espresso.org/faq/self-consistency P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Question on SCF
If after the first 10, max 20 steps or so, the value of the "estimated scf accuracy" does not show any sign of decreasing, something nasty is happening. There is no point in insisting with more iteractions: either input data is wrong, or the system cannot find a sensible ground state for the structure it has, with the constraints you are (implicitly) imposing. Since I do not see anything obviously wrong in your data, the second case is likely the correct one. Your system, containing magnetic atoms, highly correlated electrons, an oxygen vacancy, seems to me a good candidate as multiple source of trouble > I just want to speed it up make tests at Gamma point (K_POINT gamma), reduce the number of bands to the strict minimum (200 should be fine) P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] How to set Occupation to Calculate Grapgene DOS?
On 01/23/2014 08:09 PM, Li, Run wrote: > I?m trying to calculate the DOS of graphene, but no matter what > functional and pseudopotential I use, I keep getting DOS=0 about 1.4eV > around Fermi level , even though the bands calculation can get the Dirac > point at K point, showing the conduction band is touching the valence > bands, so graphene is a semi-metal. I used occupation=tetrahedra in the > nscf calculation to calculate DOS, while occupation=smearing to > calculate bands. Should I use occupation= smearing instead? How do I get > a reasonable DOS? (I used a super-cell with one layer of graphene in the > bottom, and enough vacuum. I hope that?s not a problem) Dear Run, I'm not sure that tetrahedra give a good result in 2D systems, I would try gaussian smearing for the DOS too and see if it makes a difference. On the other hand, what really matters is not the kind of smearing but its amount. To refine the DOS you'll have to use a smaller smearing and increase the number of k-points. In your case, I have the impression that smearing is small enough but you lack k-point. I cannot say more because you forgot to include the input file. You can do a NSCF calculation with a dense grid before the DOS calculation. Finally (I'm not 100% sure about this), the DOS calculation will reuse the k-points that where defined in the previous SCF or NSCF calculation. Hence, doing a band calculation and then the computing the DOS is wrong: the DOS will be computed with the k-points used for the bands. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www-int.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2956 bytes Desc: S/MIME Cryptographic Signature Url : http://pwscf.org/pipermail/pw_forum/attachments/20140124/ac553706/attachment.bin
[Pw_forum] SPIN POLARIZATION CALCULATIONS
Hi, I found problems with starting_magnetization, PLEASE, I want answers for these questions. 1 / For a spin polarization calculations, for a molecular system, is that we must take into account all the atoms considered in our system with starting_magnetization or just take only one? In the second case, which atom we must choose with starting_magnetization? 2 /Which value of starting_magnetization we fix?(between -1 and 1) in the case of spin polarization calculations, or we need a convergence calculations to fix it.? Thanks. Jamil. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140124/729142b3/attachment.html
[Pw_forum] difference between epw in version 4 and e-p coupling in version 5
Thanks. A On 23/01/2014 18:24, Paolo Giannozzi wrote: > On Thu, 2014-01-23 at 16:28 +0800, "Alexandra Carvalho (???" wrote: > >> Is the method used by ph.x/matdym.x to calculate the electron-phonon >> interaction and a2F the same >> previously used by epw.x in version 4 [described in Computer Phys. Com, >> 181, 2140(2010)]? > no, it is not the same > > P. -- Alexandra Carvalho (??? Research Fellow NUS Graphene Research Centre, Office S16-06-07 Singapore
[Pw_forum] [EXTERNAL] Re: How to reuse cell geometry for successive straining of a lattice
Thank you Axel, I will give your first suggestion a try and let you know if I need the elaborate option. Many thanks and regards, Jon -- Jonathan A. Zimmerman Principal Member of Technical Staff Mechanics of Materials Department Sandia National Laboratories P.O. Box 969 - MS 9957 Livermore, CA 94551 Tel: (925) 294-2437 or (800) 4SANDIA x4-2437 Fax: (925) 294-2355 E-mail: jzimmer at sandia.gov -- On 1/23/14 2:14 PM, "Axel Kohlmeyer" wrote: >On Wed, Jan 22, 2014 at 9:06 PM, Zimmerman, Jonathan A > wrote: >> Hi Pw_forum folks, > >hi jon, > >> I'm new to Quantum Espresso, but I have checked the archives and I don't >> think this question has been asked (at least not this way). Here goes: >> >> I'd like to perform a series of vc-relax calculations on a crystal >>lattice >> such that each time I increase the amount of applied strain in a given >> direction (via the CELL_PARAMETERS), from one calculation to the next I >> reuse the other, unconstrained CELL_PARAMETERS and the ATOMIC_POSITIONS. >> This way, my Poisson contraction and non-uniform relaxation of the >>atoms is >> done gently, rather than restarting each calculation with the same >> 'unrelaxed' ATOMIC_POSITIONS. I'm hoping that a few of you have done >> something similar and have a script or suggestions for carrying-over the >> CELL_PARAMETERS (those I'm not fixing) and ATOMIC_POSITIONS from one >> calculation to the next. If so, please respond. > >since nobody else responded to your question here are a few thoughts on >that: > >what you want to do should be easily doable with a little bit of >scripting. i suggest you have a look at the pwo2xsf.sh script that can >be used to extract coordinates from a QE run into an .xsf file, which >contains coordinates and cell vectors. similarly, there is xsf2pwi.sh, >that would convert a set of .xsf coordinates to a format suitable for >input of pw.x. if you write a little script to process a given input >file template, then you can combine these two scripts with your script >and do the processing as you intend to do. > >it might also be possible to combine this. > >another, more elaborate, option would be to adopt the new "COUPLE" >interface that allows to interface pw.x in a (superficially) similar >fashion as you know it from LAMMPS. so you could make it run a >repeated relaxation output the final coordinates, modify, and >continue. this code is only available through the svn currently. but >if you want to go this route, please contact me off-list and i'd be >more than happy to collaborate with you to write a little "driver" for >your needs. > >best regards from philly, > >axel. > >> >> Thanks! >> >> Jon Zimmerman >> -- >> Jonathan A. Zimmerman >> Sandia National Laboratories >> E-mail: jzimmer at sandia.gov >> -- >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > >-- >Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 >College of Science & Technology, Temple University, Philadelphia PA, USA >International Centre for Theoretical Physics, Trieste. Italy. >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum
