[Pw_forum] How to change the electronic field direction
Dear PW users, I konw that with "tefied = .true. " we can apply an saw-like electronic potential to the system, with the direction and the shape are determined by edir, emaxpos, eopreg and eamp. but I still do not know how to change the direction of the electronic field? For example, in the bilayer-graphene system, with the vacuum in the Z direction and the bilayer-graphene in the position around 0.5, we can use "edir = 3", "emaxpos = 0.9", and "eopreg = 0.1 " to add an electronic field in the positive Z direction with amplitude determnined by the "eamp". So how to change such field direction, that is to add an electronic in the negative Z direction. I have confused with such question for a long time. So you suggestions are greated appreciated.-- = Addr: Institute of Solid States Physics, Chinese Academy of Scineces, Hefei, Anhui 230031, China Phone: +86-551-5591150 Fax: +86-551-5591434 = -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131222/47bb71f0/attachment.html
[Pw_forum] The problem on PDOS
Dear all users, Recently I have done some PDOS calculation on graphane, The problem is that for those occupied states, the total PDOS of all atoms equals well with that given in the .pdos.pdos.tot, while, for those unoccupied states, the total PDOS of all atoms is about half of that given in .pdos.pdos.tot. Does anyone encounter similar problems ? Any suggestions will be greatly appreciated. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/f9ecda42/attachment.html -- next part -- A non-text attachment was scrubbed... Name: dos.eps Type: application/octet-stream Size: 61448 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130313/f9ecda42/attachment.obj
[Pw_forum] Total DOS and PDOS
Dear Guido Thank you very much for you kind reply. I have summed the PDOS of all the atoms. The additional peaks still exist. I suspect it may be related with the way how the PDOS are calculated in the PWSCF. In the Total DOS and PDOS calculations the "smearing = tetrahedra" is used. And the Kponits was set to 8 8 1 0 0 0 for the 6X6 supercell of graphene. So are there any other parameters may be specially tested in the PDOS calculation. Any suggestions will be greatly appreciated ! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121013/ecca3dbc/attachment.html
[Pw_forum] Total DOS and PDOS
Dear QE users I have tried to get the electronic structure of graphene-BNphene. The total DOS got with dos.x is perfect. The information shown in the DOS is agree with the energy band. In order to get the component of each kind of atoms. The PDOS are calculated with projwfc.x. However, there are many additional peaks in the PDOS. And the summation of PDOS is also not match the total DOS mentioned above. How to solve it ? Thank you in advance ! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121012/db1d81dd/attachment.html
[Pw_forum] STM simulation
Dear QE users It is seems that we can only get the STM image of rectangular cell with the calculation of pp.x. So is it possible to get the STM image of hexagonal cell ? Thank you in advance. * ELSE IF iflag = 3 : THE FOLLOWING VARIABLES ARE OPTIONAL: + Variables: e1(i), e2(i), e3(i), i=1,3 Type: REAL Description:3D vectors which determine the plotting parallelepiped (if present, must be orthogonal) e1, e2, and e3 are in alat units ! Reserach laboratory for Computational Material Science. Institute of Solid State Physics, CAS -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120826/eff15c3b/attachment.htm
[Pw_forum] A little energy gap (~ 0.2 eV) for graphene
Dear Ren I use the rectangular cell because I want to simulate STM image of hydrogen clusters on graphene. And I want to compare the DOS of graphene with hydrogenated graphene. I set the magnetic moment to graphene in order to separate the spin-up and spin-down DOS. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120522/816c43e3/attachment.htm
[Pw_forum] A little energy gap (~ 0.2 eV) for graphene
Dear QE users, I have calculated the density of states (DOS) of pure graphene. The supercell used in my work is a rectangular cell containing 60 carbon atoms. But something has puzzled me greatly. There is always a little energy gap (~0.2 eV) in the DOS, which contracts with the fact that graphene is zero gap semiconductor. Although I have change many parameters. This problem has not been solved. Here I give the input file and I will be greatly appreciated if you can give me some suggestions. For scf.in title = 'graphene layer' , calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './tmp' , pseudo_dir = '~pseudo' , prefix = 'graphene' , / ibrav = 8 , a = 12.31 , b = 12.79312342 , c = 12.000 , nat = 60 , ntyp = 1 , occupations = 'smearing' , tot_charge = 0.0, degauss = 0.02 , smearing = 'mp' , nspin = 2 , starting_magnetization(1) = 0.5 , ecutwfc = 30.0 , ecutrho = 300.0 , / conv_thr = 1.0d-8 , mixing_mode = 'local-TF' , mixing_beta = 0.7 , diagonalization = 'david' , / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal C 0.000 0.000 0.5000 C 0.1000 5.5671E-02 0.5000 C 0.1000 0.1667 0.5000 C 0.000 0.2224 0.5000 C 0.000 0.3334 0.5000 C 0.1000 0.3890 0.5000 C 0.1000 0.5000 0.5000 C 0.000 0.5558 0.5000 C 0.000 0.6669 0.5000 C 0.1000 0.7227 0.5000 C 0.1000 0.8337 0.5000 C 0.000 0.8896 0.5000 C 0.2000 0.000 0.5000 C 0.3001 5.5671E-02 0.5000 C 0.3001 0.1667 0.5000 C 0.2000 0.2224 0.5000 C 0.2000 0.3334 0.5000 C 0.3001 0.3890 0.5000 C 0.3001 0.5000 0.5000 C 0.2000 0.5558 0.5000 C 0.2000 0.6669 0.5000 C 0.3001 0.7227 0.5000 C 0.3001 0.8337 0.5000 C 0.2000 0.8896 0.5000 C 0.4001 0.000 0.5000 C 0.5000 5.5671E-02 0.5000 C 0.5000 0.1667 0.5000 C 0.4001 0.2224 0.5000 C 0.4001 0.3334 0.5000 C 0.5000 0.3890 0.5000 C 0.5000 0.5000 0.5000 C 0.4001 0.5558 0.5000 C 0.4001 0.6669 0.5000 C 0.5000 0.7227 0.5000 C 0.5000 0.8337 0.5000 C 0.4001 0.8896 0.5000 C 0.6002 0.000 0.5000 C 0.7005 5.5671E-02 0.5000 C 0.7005 0.1667 0.5000 C 0.6002 0.2224 0.5000 C 0.6002 0.3334 0.5000 C 0.7005 0.3890 0.5000 C 0.7005 0.5000 0.5000 C 0.6002 0.5558 0.5000 C 0.6002 0.6669 0.5000 C 0.7005 0.7227 0.5000 C 0.7005 0.8337 0.5000 C 0.6002 0.8896 0.5000 C 0.8001 0.000 0.5000 C 0.9004 5.5671E-02 0.5000 C 0.9004 0.1667 0.5000 C 0.8001 0.2224 0.5000 C 0.8001 0.3334 0.5000 C 0.9004 0.3890 0.5000 C 0.9004 0.5000 0.5000 C 0.8001 0.5558 0.5000 C 0.8001 0.6669 0.5000 C 0.9004 0.7227 0.5000 C 0.9004 0.8337 0.5000 C 0.8001 0.8896 0.5000 K_POINTS automatic 8 8 1 0 0 0 For nscf.in title = 'graphene layer' , calculation = 'nscf' , restart_mode = 'from_scratch' , outdir = './tmp' , pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' , prefix = 'graphene' , / ibrav = 8 , a = 12.31 , b = 12.79312342 , c = 12.000 , nat = 60 , ntyp = 1 , occupations = 'tetrahedra' , tot_charge = 0.0, nspin = 2 , starting_magnetization(1) = 0.5 , ecutwfc = 30.0 , ecutrho = 300.0 , / conv_thr = 1.0d-8 , mixing_mode = 'local-TF' , mixing_beta = 0.7 , diagonalization = 'david' , / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF For dos.in prefix = 'graphene' , outdir = './tmp' , Emin = -4.0 , Emax = 4.0 , DeltaE = 0.01 , fildos = graphene.dos , / The accessory is the DOS I have got.
[Pw_forum] convergence NOT achieved after 100 iterations: stopping
Dear QE users
Recently, I have done some calculation of BN sheet with hydrogen atoms
adsorbed on it. The problem is that when I let hydrogen atoms adsorb on the N
atoms. The calculation is hard to converge. Although, I have changed
mixing_beta and the number of K points. The problem have not been solved. Dose
anyone have some experience on such kind of calculations? Any suggestions will
be greatly appreciated. Here is my input file.
title = 'graphene layer' ,
calculation = 'relax' ,
restart_mode = 'restart' ,
outdir = './tmp' ,
pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' ,
prefix = 'graphene' ,
tprnfor = .TRUE. ,
nstep = 400 ,
/
ibrav = 8 ,
a = 15.026832 , b = 13.014 , c = 15.0 ,
nat = 74 ,
ntyp = 3 ,
starting_magnetization(1) = 0.5 ,
occupations = 'smearing' ,
nosym = .TRUE. ,
degauss = 0.005 ,
smearing = 'mp' ,
nspin = 2 ,
ecutwfc = 30.0 ,
ecutrho = 300.0 ,
/
conv_thr = 1.0d-7 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.1 ,
diagonalization = 'cg' ,
/
ion_dynamics = 'bfgs' ,
pot_extrapolation = 'atomic' ,
/
ATOMIC_SPECIES
B 10.811B.pbe-n-van.UPF
N 14.00674 N.pbe-rrkjus.UPF
H 1.0 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
ATOMIC_POSITIONS crystal
N 0.000 0.000 0.5000 0 0 0
B 0.000 0.1100 0.5000
N 8.0005E-02 0.1700 0.5000
B 8.0005E-02 0.2800 0.5000
N 0.000 0.3299 0.5000
B 0.000 0.4400 0.5000
N 8.0005E-02 0.5000 0.5000
B 8.0005E-02 0.6099 0.5000
N 0.000 0.6597 0.5000
B 0.000 0.7696 0.5000
N 8.0005E-02 0.8296 0.5000
B 8.0005E-02 0.9394 0.5000
N 0.1700 0.000 0.5000
B 0.1700 0.1100 0.5000
N 0.2500 0.1700 0.5000
B 0.2500 0.2800 0.5000
N 0.1700 0.3299 0.5000
B 0.1700 0.4400 0.5000
N 0.2500 0.5000 0.5000
B 0.2500 0.6099 0.5000
N 0.1700 0.6597 0.5000
B 0.1700 0.7696 0.5000
N 0.2500 0.8296 0.5000
B 0.2500 0.9394 0.5000
N 0.3400 0.000 0.5000
B 0.3400 0.1100 0.5000
N 0.4198 0.1700 0.5000
B 0.4198 0.2800 0.5000
N 0.3400 0.3299 0.5000
B 0.3400 0.4400 0.5000
N 0.4198 0.5000 0.5000
B 0.4198 0.6099 0.5000
N 0.3400 0.6597 0.5000
B 0.3400 0.7696 0.5000
N 0.4198 0.8296 0.5000
B 0.4198 0.9394 0.5000
N 0.5101 0.000 0.5000
B 0.5101 0.1100 0.5000
N 0.58333403 0.1700 0.5000
B 0.58333403 0.2800 0.5000
N 0.5101 0.3299 0.5000
B 0.5101 0.4400 0.5000
N 0.58333403 0.5000 0.5000
B 0.58333403 0.6099 0.5000
N 0.5101 0.6597 0.5000
B 0.5101 0.7696 0.5000
N 0.58333403 0.8296 0.5000
B 0.58333403 0.9394 0.5000
N 0.6800 0.000 0.5000
B 0.6800 0.1100 0.5000
N 0.75000101 0.1700 0.5000
B 0.75000101 0.2800 0.5000
N 0.6800 0.3299 0.5000
B 0.6800 0.4400 0.5000
N 0.75000101 0.5000 0.5000
B 0.75000101 0.6099 0.5000
N 0.6800 0.6597 0.5000
B 0.6800 0.7696 0.5000
N 0.75000101 0.8296 0.5000
B 0.75000101 0.9394 0.5000
N 0.8498 0.000 0.5000
B 0.8498 0.1100 0.5000
N 0.91666800 0.1700 0.5000
B 0.91666800 0.2800 0.5000
N 0.8498 0.3299 0.5000
B 0.8498 0.4400 0.5000
N 0.91666800 0.5000 0.5000
B 0.91666800 0.6099 0.5000
N 0.8498 0.6597 0.5000
B 0.8498 0.7696 0.5000
N 0.91666800 0.8296 0.5000
B 0.91666800 0.9394 0.5000
H 0.5000 0.6600 0.56900670
H 0.6800 0.3300 0.56900670
K_POINTS {automatic}
8 8 1 0 0 0
==
Teng Fei Cao
[Pw_forum] vc-relax
Dear QE users: I want to do the 'vc-relax' calculation of bilayer structure of graphene and BN. And only the lattice constant a, b are allowed to change in the relaxation. So I set cell_dofree = 'xy' , but when the calculation finished, the distance of of the vacuum between different by layers also changed. The vacuum is set 10 A, it changed to 5.76 A in the end. What can be the reasons ? Any suggestions will be greatly appreciated. cell_dofreeCHARACTER Default:'all' Select which of the cell parameters should be moved: all = all axis and angles are moved x = only the x axis is moved y = only the y axis is moved z = only the z axis is moved xy = only the x and y axis are moved, angles are unchanged xz = only the x and z axis are moved, angles are unchanged yz = only the y and z axis are moved, angles are unchanged xyz = x, y and z axis are moved, angles are unchanged shape = all axis and angles, keeping the volume fixed Research Laboratory for Computational Materials Sciences, Institute of Solid State Physics, Chinese Academy of Sciences -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120321/dc779323/attachment.htm
[Pw_forum] Davidson diagonalization with overlap
Dear Giuseppe Mattioli Thank you very much for your kind replay . When I relax the structure, the calculation process stops here iteration # 4 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap. And I google it and have found this http://www.democritos.it/pipermail/pw_forum/2003-June/000374.html. I can not fully understand it, so it appears to me that there in a problem in my calculation. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/c1c21fea/attachment-0001.htm
[Pw_forum] Davidson diagonalization with overlap
Dear QE users I am relaxing the structure of graphene with hydrogen adsorbed on it. But in iteration there is " Davidson diagonalization with overlap". What can be the reasons? And how to solve it . Any suggestions will be appreciated. Here is part of the out file: Writing output data file graphene.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 127989.94 secs per-process dynamical memory: 116.7 Mb Self-consistent Calculation iteration # 1 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 129567.23 secs total energy = -1141.65432551 Ry Harris-Foulkes estimate = -1141.65612583 Ry estimated scf accuracy< 0.00636573 Ry iteration # 2 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 2.0 total cpu time spent up to now is 130246.48 secs total energy = -1141.65417045 Ry Harris-Foulkes estimate = -1141.65465073 Ry estimated scf accuracy< 0.00113580 Ry iteration # 3 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.7 total cpu time spent up to now is 131108.66 secs total energy = -1141.65435750 Ry Harris-Foulkes estimate = -1141.65436350 Ry estimated scf accuracy< 0.2145 Ry iteration # 4 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap -- == T.F.Cao DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/efdc5192/attachment.htm
[Pw_forum] problem with the pdos calculation
Dear Q.E users I want to do pdos calculation of graphene with one hydrogen absorbed on it . And the calculation run for a short time before it stopped,with the error massage as follows: Program PROJWFC v.4.2.1starts on 30May2011 at 20:21:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge Gaussian broadening (read from input): ngauss,degauss= 00.01 Calling projwave %% from davcio : error #10 error while reading from file %% stopping ... "pdos.out" 25L, 1009C 1,0-1?? And I have done the scf and nscf calculation before the pdos calculation .My input information for pdos as follow: prefix = 'graphene' , outdir = './tmp' , ngauss = 0 , degauss =0.005 Emax = 2.0 , Emin = -3.0 , lsym = .true. , filpdos = 'graphene.pdos' , filproj = 'graphene.proj' , / What can be the reasons? Any advice will be greatly appreciated . -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110531/71899dcb/attachment.htm
[Pw_forum] STM images 'tfcao'
Dear QE users: I do the calculation of graphene with three Hydrogens absorbed on it .And I want to ask if it is possible to give the STM images of the three Hydrogens . If any one has done the similar things .Can you give me an example . Thank you . -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110506/2b98157f/attachment.htm
