[Pw_forum] Supercell in GWW calculations
Dear developers: I confused about the size of supercell in GWW calculations. What the supercell should I use,2x2x2 or 3x3x3 ? Does it must be used in the GWW? Thanks in advance! S. D. Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101023/f06ebf71/attachment.htm
[Pw_forum] About fhi2UPF.x
Dear developers and users: I want to use fhi2upf.x to convert 27-Co.LDA.fhi to upf format, but I have some questions: 1.What the wavefunction1-4 should I write? For my Co atom, which is right below? Wavefunction # 1: label, occupancy > 4S 2 Wavefunction # 2: label, occupancy > 4P 0 Wavefunction # 3: label, occupancy > 3D 7 Wavefunction # 4: label, occupancy > 4F 0 or Wavefunction # 1: label, occupancy > 3S 2 Wavefunction # 2: label, occupancy > 3P 6 Wavefunction # 3: label, occupancy > 4S 2 Wavefunction # 4: label, occupancy > 3D 7 How can I dicide the label for different atom? What is the "rule" for this? Another quetion: If my converted pp is not precise, how can I solve this? Which parameters should I change to enhance the precision?? Thanks! SDWang Southeast University in Nanjing,China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101013/5fd7b415/attachment.htm
[Pw_forum] plot the wave functions
Dear developers and users: How can I get the wave functions of top valence band and bottom conduction band? I want to plot the functions at some special points like gamma. Thanks! S.D.Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101008/15af4a5b/attachment.htm
[Pw_forum] TDDFT
Dear developers: I want to know how can I use TDDFT in pwscf,or when it can be used? Thanks! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100724/cf3bb081/attachment.htm
[Pw_forum] GWW of bulk silicon
Dear all: I have performed GWW calculation of bulk silicon with PWSCF V4.2. In the output file there is no the file named 'band.dat'. How can I get the quasiparticle energy gap??Or which output file include this information about quasiparticle energy? Thanks! S D Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/8d382608/attachment.htm
[Pw_forum] About GWW
Dear developers: I use GWW to calculate my 2D unit cell with 2C and 2F atoms,first I have performed scf_head.in with pw.x code ,it works well.Then I have a ph calculation at Gamma with head.x but it appears: %% task # 0 from solve_e : error # 1 called in the wrong case %% My input file is: &control title='gf' calculation='scf', restart_mode='from_scratch', prefix='gf' pseudo_dir = '/home/sdwang/espresso-4.1.2/pseudo', outdir='/home/sdwang/gw/tmp' / &system ibrav = 4, celldm(1)=4.839,celldm(3)=7.023,nat=4, ntyp=2, ecutwfc = 60.0,nosym=.false., occupations='smearing',degauss=0.01,smearing='gaussian' / &electrons diagonalization='david', conv_thr = 1.0d-10, mixing_beta = 0.5, startingwfc='random', / ATOMIC_SPECIES C 12.0 C.pz-vbc.UPF F 19.0 F.pz-rrkj.UPF ATOMIC_POSITIONS (crystal) C0.331724716 0.667136313 0.096514182 C0.665075100 0.333783657 0.069110636 F0.331574264 0.667153962 0.171629429 F0.665085920 0.333706069 -0.005994247 K_POINTS (automatic) 9 9 1 0 0 0 phonons of gf at Gamma &inputph tr2_ph=1.d-4, prefix='gf', outdir='/home/sdwang/gw/tmp/', epsil=.false., amass(1)=12.0, amass(2)=19.0 fildyn='gf.dynG', recover=.false. trans=.false. l_head=.true. omega_gauss=20. n_gauss=79 grid_type=2 niter_ph=1 / 0.0 0.0 0.0 What is my problem? Thanks!! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100705/750612d9/attachment.htm
[Pw_forum] norm-conserving potential of Fluorine
Dear all: How can I get the norm-conserving potential of Fluorine? Who has it and please help me. Thanks! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100627/549e0e4d/attachment.htm
[Pw_forum] About GWW
Dear developers: I kown the V4.2 pwscf can have performed GW calculation. Does it can deal with various system?For example, cluster, molecule, or quantum dot and extended system like periodic solids? Thanks! SDWang Southeast University , Nanjing ,China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100601/a1ee1c5a/attachment.htm
[Pw_forum] band jagged
Yes, I have tested with the same system.But v4.1.2 are OK. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100519/981b56ae/attachment.htm
[Pw_forum] band jagged
Dear developers: I used v4.1.2 recalculate it, it is well.My unit cell has 4C and 2O.Is there something different between v4.1.2 and v4.2? Why the v4.2 has a jagged band?Is it a bug? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100518/448c37c4/attachment.htm
[Pw_forum] band jagged
Dear developers; I used v4.2 to calculate band structures of graphene,but the structures have a jagged behaviour in high energy region. Why it is ? Thanks! S D Wang Southeast University ,Nanjing,China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100517/8e37d854/attachment.htm
[Pw_forum] ESPRESSO-4.2
Dear developers: I use v4.2 do relax calculation,but it appears: Message from routine iosys: pot_extrapolation='second_order' not available, using 'atomic' Message from routine iosys: wfc_extrapolation='second_order' not available, using 'atomic' my input file is : &control title='go' calculation='relax', restart_mode='from_scratch', prefix='go' pseudo_dir = '/home/sdwang/espresso-4.1.2/pseudo', outdir='/home/sdwang/GO/go/tmp' tprnfor=.true. tstress=.true. / &system ibrav = 8, celldm(1)=4.650,celldm(2)=1.7317, celldm(3)=7.3170 ,nat=6, ntyp=2, ecutwfc = 40.0,occupations='smearing',degauss=0.01,smearing='gaussian' / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / &ions ion_dynamics='bfgs', bfgs_ndim=1, pot_extrapolation="second_order", wfc_extrapolation="second_order", / ATOMIC_SPECIES C 12.0 C.pz-vbc.UPF O 16.0 O.pz-mt.UPF ATOMIC_POSITIONS (crystal) C 0.24680 0.16962 0.07944 C 0.74680 0.33632 0.07944 C 0.24680 0.83642 0.07944 C 0.74680 0.66972 0.07944 O 0.77674 0.49750 0.15405 O 0.23131 0.98180 0.00297 K_POINTS (automatic) 7 7 1 0 00 What is the problem? Thanks! S D Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100515/200daf85/attachment.htm
[Pw_forum] phonon lifetime
Dear all: Can I get the phonon lifetime with pwscf code? Is anybody have some advice? Thanks in advance! S D Wang Southeast University,Nanjing,China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100514/e5ff82ea/attachment.htm
[Pw_forum] About example07
Dear all: I want to calculate el-ph coulpling but I do not kwon what in the example07 means: The fourth column represents the el-ph coulpling constant lamda??? And the "dos_el" means what? Is it the Eliashberg function??? If I want to get the phonon energy-Eliashberg function plot,what should I do??? Thanks in advance! S.D.Wang Electron-phonon coupling constant, lambda Broadening 0.0050 lambda 0.2057 dos_el 1.3387 Broadening 0.0100 lambda 0.3844 dos_el 1.8818 Broadening 0.0150 lambda 0.3957 dos_el 2.1232 Broadening 0.0200 lambda 0.3742 dos_el 2.2498 Broadening 0.0250 lambda 0.3545 dos_el 2.3298 Broadening 0.0300 lambda 0.3445 dos_el 2.3960 Broadening 0.0350 lambda 0.3422 dos_el 2.4552 Broadening 0.0400 lambda 0.3442 dos_el 2.5079 Broadening 0.0450 lambda 0.3476 dos_el 2.5530 Broadening 0.0500 lambda 0.3510 dos_el 2.5896 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100506/bc8a43d1/attachment.htm
[Pw_forum] regular k-point grid
Dear all: How can I get the regular k-point grid in the complete Brillouin zone? Is anybody has a code? Thanks in advance! S D Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100501/95ada950/attachment.htm
[Pw_forum] About kpoint
Dear developers: When I perform nscf calculation, it needs generation of k-point meshes .What code can get the meshes in PWSCF? Thanks! Yours S.D.Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430/d7587eba/attachment.htm
[Pw_forum] band calculation
Dear all: I calculate the band structure of some materials,but I can not find the Fermi-energy in the scf.out file?Where is it? Wy procedure are: scf, bands(nscf), bands.x, plotband.x, is it right? Thanks! S.D.Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100425/d765ad17/attachment.htm
[Pw_forum] phonon dispersion
Dear developers: I performed phonon dispersion of two-dimensional Si with two layer silicon atoms passivated by H atom (Si4H2) ,and there are two branches have frequncy higher than others(in red), and the result is : &plot nbnd= 18, nks= 61 / 0.00 0.00 0.00 -16.5775 -7.8790 -3.1558 97.8351 105.6592 222.2850 390.0047 474.5206 478.3406 482.2919 494.0081 502.5633 602.3562 620.0962 648.4555 660.1258 2110.7548 2116.3744 0.016667 0.016667 0.00 -16.14814.8616 17.1698 98.9575 107.0761 222.1388 389.3945 474.3367 478.1513 482.3187 493.1097 502.8504 602.4038 620.8876 648.1560 660.0547 2110.3105 2116.3290 0.03 0.03 0.00 -14.9035 13.0400 36.1211 102.1200 111.2414 221.7379 387.5912 473.7711 477.6237 482.2742 490.9342 503.3493 602.4055 623.2746 647.2722 659.9022 2109.0949 2116.0984 my input files are: &inputph tr2_ph=1.0d-10, prefix='s2', fildvscf='s2dv', amass(1)=28.0855, amass(2)=1.0 outdir='/home/sdwang/aa/tmp/', fildyn='s2.dyn', elph=.false., trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=1 / &input asr='simple',amass(1)=28.0855,amass(2)=1.0, flfrc='s2444.fc',flfrq='s2444.freq',la2f=.false.,dos=.false., / 61 0.00 0.00 0.00 1.00 0.016667 0.016667 0.00 1.00 0.03 0.03 0.00 1.00 0.05 0.05 0.00 1.00 ... &input zasr='simple', fildyn='s2.dyn', flfrc='s2444.fc', la2F=.false. / What's the matter? Thanks! S.D.Wang Southeast University in Nanjing ,China. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100415/9a9d866a/attachment.htm
[Pw_forum] disentangle.x
Dear developers. I used disentangle.x code in WanT package do some calculation, but it stops here == = Starting Iteration loop = == Initial trial subspace: projected localized orbitals p0_13395: p4_error: interrupt SIGx: 6 what is the problem? I run it serial. Thanks in advance! S.D.Wang Southeast University in Nanjing,China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100407/db6f5801/attachment.htm
[Pw_forum] About wannier center
dear all:
When I use the disentangle.x code in WanT package, the output file is :
==
==
= *** WanT *** Wannier Transport Code=
=(www.wannier-transport.org) =
= Ultra Soft Pseudopotential Implem.=
==
==
Program v. 2.1.0 starts ...
Date 5Apr2010 at 17:39:53
Parallel run, # proc:8
BUILT :Thu Apr 1 20:30:37 2010
HOST :x86_64-unknown-linux-gnu
ARCH :amd64
CC :icc
CPP :cpp
F90 :mpif90
F77 :ifort
DFLAGS :-D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI
-D__PARA
BLAS LIBS :-L/usr/local/intel/cmkl/8.0/lib/em64t -lmkl_em64t
-lguide -lpthread
LAPACK LIBS :-lmkl_lapack
FFT LIBS :
MASS LIBS :
DFT-data fmt automaticaly detected: qexml
---
--
it stop here have not any other information,and my input file for
disentangle is :
&CONTROL
prefix = '33'
postfix = '_WanT'
work_dir = '/home/sdwang/33/'
verbosity = 'medium'
wantdata_fmt = 'binary'
/
&SUBSPACE
dimwann = 50
win_max = 10.0
win_min=-15.0
maxiter_dis = 3000
/
&LOCALIZATION
a_condmin = 20.0
maxiter0_wan = 1000,
alpha0_wan = 0.5
maxiter1_wan = 3000,
alpha1_wan = 0.5
ncg = 9
/
WANNIER_CENTERS {crystal}
1gauss 0.00.087520.101960 0 0.5 1.0
1gauss 0.101960.087520.00 0 0.5 1.0
1gauss 0.203920.087520.101960 0 0.5 1.0
1gauss 0.101960.175030.101960 0 0.5 1.0
1gauss 0.00.00.203920 0 0.5 1.0
1gauss 0.00.087520.305870 0 0.5 1.0
1gauss 0.101960.00.305870 0 0.5 1.0
1gauss 0.101960.087520.203920 0 0.5 1.0
1gauss 0.203920.00.203920 0 0.5 1.0
1gauss 0.203920.087520.305870 0 0.5 1.0
1gauss 0.305870.087520.203920 0 0.5 1.0
1gauss 0.00.175030.203920 0 0.5 1.0
1gauss 0.101960.175030.305870 0 0.5 1.0
1gauss 0.101960.262550.203920 0 0.5 1.0
1gauss 0.00.820710.101960 0 0.5 1.0
1gauss 0.101960.733200.101960 0 0.5 1.0
1gauss 0.101960.820710.00 0 0.5 1.0
1gauss 0.203920.820710.101960 0 0.5 1.0
1gauss 0.101960.645680.203920 0 0.5 1.0
1gauss 0.00.820710.305870 0 0.5 1.0
1gauss 0.101960.733200.305870 0 0.5 1.0
1gauss 0.101960.820710.203910 0 0.5 1.0
1gauss 0.203920.733200.203910 0 0.5 1.0
1gauss 0.203920.820710.305870 0 0.5 1.0
1gauss 0.305870.820710.203910 0 0.5 1.0
1gauss 0.101960.909530.101960 0 0.5 1.0
1gauss 0.00.909530.203920 0 0.5 1.0
1gauss 0.203920.909530.203920 0 0.5 1.0
1gauss 0.104560.561910.203540 0 0.5 1.0
1gauss 0.104560.346290.203540 0 0.5 1.0
1gauss 0.104560.510410.203540 0 0.5 1.0
1gauss 0.104560.454100.203540 0 0.5 1.0
1gauss 0.104560.397790.203540 0 0.5 1.0
the atoms are 28 Au,2N,3C
What is my problem?
Thanks in advance!
S.D. Wang
Southeast University in Nanjing China.
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[Pw_forum] About midpoint.x
Dear all: I use the midpoint.x to get the wannier centers in WanT code, but I have some problem as following in output file: == == = *** WanT *** Wannier Transport Code= =(www.wannier-transport.org) = = Ultra Soft Pseudopotential Implem.= == == Program v. 2.1.0 starts ... Date 1Apr2010 at 21:59:41 Serial run. BUILT :Thu Apr 1 20:30:37 2010 HOST :x86_64-unknown-linux-gnu ARCH :amd64 CC :icc CPP :cpp F90 :mpif90 F77 :ifort DFLAGS :-D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA BLAS LIBS :-L/usr/local/intel/cmkl/8.0/lib/em64t -lmkl_em64t -lguide -lpthread LAPACK LIBS :-lmkl_lapack FFT LIBS : MASS LIBS : *** from PE: 0 *** in routine : io_init *** error msg. : invalid dftdata_fmt = *** error code : 1 *** aborting *** My input file is : &INPUT prefix = 'pt_h2_pt', work_dir = '/home/sdwang/WanT/tmp/test11/pt_h2_pt.export/index.xml', output_fmt = "crystal" rcut = 5.0 toll = 0.10 / What is my problem? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100401/d205c9d6/attachment.htm
[Pw_forum] disentangle.x
Dear developers: I confused what is the input file of disentangle.x code? S.D.Wang Southeast Universy in Nanjing , China Tel:+86 15050597535 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100401/47652c3c/attachment.htm
