[Pw_forum] The equal k-points cannot lead to the same energy band.
Dear all, I ran a band structure calculation at some high symmetry k-points for a hexagonal structure (SiC 111). I try the following two sets of k-points: S1. K_POINTS 3 0.000 0.000 0.000 1.0 0.333 0.333 0.000 1.0 0.500 0.000 0.000 1.0 S2. K_POINTS 3 0.0 0.0 0.0 1 -0.333 0.667 0.000 1 0.000 0.500 0.000 1 S1 leads to the following energy band: k = 0. 0. 0. ( 1139 PWs) bands (ev): -17.6202 -7.0494 -4.2017 -4.2017 -0.4467 1.5150 1.6453 2.3677 k = 0.3330 0.3330 0. ( 1095 PWs) bands (ev): -15.2584 -10.1839 -6.6316 -4.3186 0.2328 1.6659 3.8224 4.8909 k = 0.5000 0. 0. ( 1096 PWs) bands (ev): -15.1008 -10.7511 -5.7976 -4.1069 -0.3499 0.3805 4.1445 5.3833 highest occupied, lowest unoccupied level (ev):-4.1069 -0.4467 however, S2 leads to: k = 0. 0. 0. ( 1139 PWs) bands (ev): -17.7480 -7.1365 -4.3482 -4.3482 -0.5055 1.5128 1.6485 2.3416 k =-0.3330 0.6670 0. ( 1092 PWs) bands (ev): -15.8503 -9.8006 -5.8672 -4.9789 0.6816 0.8106 3.0639 4.2245 k = 0. 0.5000 0. ( 1102 PWs) bands (ev): -15.1554 -10.1200 -7.9378 -4.0954 0.0949 3.2276 4.3675 4.3703 highest occupied, lowest unoccupied level (ev):-4.0954 -0.5055 The differences between two results seem to be large. The differences between two jobs are only the setting of k-points. The input file is as follow: * &control calculation='scf' restart_mode='from_scratch', prefix='SiC111' / &system ibrav=0,nat=2,ntyp=2 ecutwfc = 15.0, occupations='fixed' nbnd=8 / &electrons diagonalization='david', conv_thr = 1.0d-10, mixing_beta = 0.5, startingwfc='random', / ATOMIC_SPECIES Si 28.06 Si.pbe-mt_gipaw.UPF C 12.01 C.pbe-mt_gipaw.UPF K_POINTS 3 0.000 0.000 0.000 1.0 0.333 0.333 0.000 1.0 0.500 0.000 0.000 1.0 CELL_PARAMETERS (angstrom) 2.6844596 -1.5498735 0.000 0.000 3.0997470 0.000 0.000 0.000 20.0077731 ATOMIC_POSITIONS (crystal) C 0.00 0.00 0.50 Si0.33 -0.33 0.50 * Any help will be appreciated. Youzhao Lan Zhejiang Normal University, China. 2016-05-29 12:42:52___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Band gap value through charged supercell calculation
Dear Evan, I would consult literature for that matter. It is very difficult and counterproductive to discuss this in an online forum. Mostafa ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] STM images after CP calculations
Dear QE community: After suceesfull Car-Parrinello calculations in QE v5.1.1 for thiols/Au111 surface I wanted to obtain STM images for this system. The last input was + &control title = 'd2tiofeno_b0', calculation = 'cp', disk_io = 'high', wf_collect = .TRUE., pseudo_dir = '/home/ecisternas/pseudos' restart_mode = 'restart', ndr = 64, ndw = 65, nstep = 10, ... + and was completed satisfactorily in a cluster. However, when I try to obtain a .cube file (to generate STM images) using the input file: + &inputpp prefix = 'd2tiofeno_b_65' filplot = 'd2tiobSTM' outdir = '/home/ecisternas/2015/d2tiofeno_b/' plot_num = 6, sample_bias=-0.3735d0, / &plot nfile = 1, filepp(1) = 'd2tiobSTMtest', iflag = 3, output_format = 6, e1(1) = 0.1, e1(2) = 0.0, e1(3) = 0.0, e2(1) = 0.0, e2(2) = 0.1, e2(3) = 0.0, e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0, x0(1) = 0.5, x0(2) = 0.5, x0(3) = 0.0, /nx = 40, ny = 40, nx = 4, ny=4, nz=4, fileout='d2tiobSTM_test.cube' + I don´t obtain the .cube file, despite the job ends without errors. I will thank enormously any help with this issue. Best regards, -- *Dr. Eduardo Cisternas Jara* Physics Department Universidad de La Frontera *Temuco - CHILE* F: +56 - 45 - 232 52 46 -- La información contenida en este correo electrónico y cualquier anexo o respuesta relacionada, puede contener datos e información confidencial y no puede ser usada o difundida por personas distintas a su(s) destinatario(s). Si usted no es el destinatario de esta comunicación, le informamos que cualquier divulgación, distribución o copia de esta información constituye un delito conforme a la ley chilena. Si lo ha recibido por error, por favor borre el mensaje y todos sus anexos y notifique al remitente. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Plot Wannier density with cp.x
Dear All, I am trying to compute Wannier functions. Unfortunately I didn’t managed to make wannier90 work (the code does not converges after 1000 iterations), therefore I switched to cp.x. I performed a SCF calculation at first (to obtain a converged KS ground state), then a CP-WF calculation with the option CALWF=4 (in order to obtain the converged Wannier ground state). I managed to obtain Wannier centers (in the .wfc file) and they are as expected. Wannier spreads are in fort.24 and look quite good too. Now I would like to plot the density for some selected Wannier function. I tried to use CALWF=1 with NWF=4 (and with the default vale WFFORT=40) but no density seems to be printed (it should be in unit 40). I tried a restart from the SCF as well as a new calculation with CPWF without success. I included my input file below. What am I doing wrong? How can I obtain the density of selected Wannier functions obtained with cp.x (possibly in a format that VMD or XCrysDen understand, preferably a Cube file)? I am using QE version 5.0.2 but I can easily access other versions too. My input for the first CP-WF calculation is the following: &CONTROL calculation='cp-wf', restart_mode='restart', title='0_q1_cpwf', prefix='0_q1', wf_collect=.TRUE., outdir='tmp', tstress=.false., tprnfor=.true., saverho=.true., pseudo_dir='/home/meli/pseudo', ndr=50, ndw=51, nstep=1000, iprint=1, dt = 1.0d0, ekin_conv_thr = 1.0d-8, etot_conv_thr = 1.0d-6, forc_conv_thr = 1.0d-2, / &SYSTEM ibrav=8, celldm(1)=20.463430107, celldm(2)=0.8660254037844387, celldm(3)=0.9249151312417805, nat=96, ntyp=4, ecutwfc=70, tot_charge=1 / &ELECTRONS emass=400.D0, emass_cutoff=3.D0, orthogonalization='Gram-Schmidt', tcg=.true., passop=0.3, maxiter=250, conv_thr=1.d-8, / &IONS ion_dynamics = "none", / &WANNIER wfsd = 3 calwf = 4 nit = 100 nsd = 100 nsteps = 200 tolw = 1.0D-14 / ATOMIC_SPECIES Al 26.9815 Al.cpi.UPF N 14.007 N.pbe-mt_fhi.UPF O 15.999 O_felix_ABINIT.pp In 114.818 In_nonlcc.cpi.UPF ATOMIC_POSITIONS (alat) Al 0.833367149 -0.577350409 -0.926582146 Al 0.64210 -0.577350502 -0.926581467 Al 0.583366741 -0.433013000 -0.926581747 Al 0.833367149 -0.288674591 -0.926582146 Al 0.083365312 -0.433013000 -0.926581934 Al 0.64210 -0.288674498 -0.926581467 Al 0.583366510 -0.144337444 -0.926581888 Al 0.833366806 -0.866025000 -0.926582159 Al 0.083365025 -0.144337605 -0.926582015 Al 0.64124 -0.866025000 -0.926581404 Al 0.583366510 -0.721688556 -0.926581888 Al 0.083365025 -0.721688395 -0.926582015 Al 0.833366364 -0.577350254 -0.464125299 In 0.65119 -0.577350322 -0.464125789 In 0.583365982 -0.433013000 -0.464125973 Al 0.833366364 -0.288674746 -0.464125299 Al 0.083365679 -0.433013000 -0.464125270 In 0.65119 -0.288674678 -0.464125789 Al 0.583365864 -0.144337642 -0.464125646 Al 0.833366118 -0.866025000 -0.464125069 Al 0.083365630 -0.144337679 -0.464125137 Al 0.65184 -0.866025000 -0.464125516 Al 0.583365864 -0.721688358 -0.464125646 Al 0.083365630 -0.721688321 -0.464125137 Al 0.666546702 -0.577350328 -0.695353067 Al 0.166545322 -0.577350192 -0.695353291 In 0.416545452 -0.433013000 -0.695353391 Al 0.666546702 -0.288674672 -0.695353067 Al 0.916546325 -0.433013000 -0.695353300 Al 0.166545322 -0.288674808 -0.695353291 Al 0.416545614 -0.144337684 -0.695353219 Al 0.666546786 -0.866025000 -0.695353008 Al 0.916546407 -0.144337690 -0.695353185 Al 0.166545399 -0.866025000 -0.695353166 Al 0.416545614 -0.721688316 -0.695353219 Al 0.916546407 -0.721688310 -0.695353185 Al 0.666546992 -0.577350445 -0.232896826 Al 0.166544901 -0.577350296 -0.232896548 Al 0.416545373 -0.433013000 -0.232897391 Al 0.666546992 -0.288674555 -0.232896826 Al 0.916546260 -0.433013000 -0.232896408 Al 0.166544901 -0.288674704 -0.232896548 Al 0.416545560 -0.144337509 -0.232897164 Al 0.666547035 -0.866025000 -0.232896541 Al 0.916546260 -0.144337563 -0.232896247 Al 0.166545143 -0.866025000 -0.232896498 Al 0.416545560 -0.721688491 -0.232897164 Al 0.916546260 -0.721688437 -0.232896247 N0.833487081 -0.577350219 -0.287369821 N0.333484396 -0.577350420 -0.287370796 N0.583487176 -0.433013000 -0.287370611 N0.833487081 -0.288674781 -0.287369821 N0.083485316 -0.433013000 -0.287369844 N0.333484396 -0.288674580 -0.287370796 N0.583486959 -0.144337508 -0.287370261 N0.833486701 -0.866025000 -0.287369576 N0.083485178 -0.144337794 -0.287369852 N0.333484695 -0.866025000 -0.287370426 N0.583486959 -0.721688492 -0.287370261 N0.083485178 -0.721688206 -0.287369852 N0.833486732 -0.5773501
[Pw_forum] ecut and K point convergence of suppercell
Dear all, I have checked the ecut and K point convergence of my primitive cell, Using this primitive cell I have made a supper cell. My supper cell contain 50 atoms and now I want to doped foreign atom in my supper cell. I have also obtained the relax coordinate of doped supper cell. MY QUESTION IS :- Every time when I doped a foreign atom to my supper cell, I have to check ecut and K point convergence or not ? I am asking this question because convergence checking for supper cell containing 50 atom take very long time. Regards -- Deepak Kumar Rai IIT BOMBAY PHYSICS DEPARTMENT INDIA ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
