ABINIT Discussion Forums

Dear colleagues, For bulk SiO2 (in phase Fd3m) the results are very good. However, when I build the SiO2(111) surface the abinit writes: forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source abinit 00000000010C2402 Unknown Unknown Unknown abinit 00000000010A8486 Unknown Unknown U...

Hi Josef,
Thanks very much for you reply...

Andrey.

Dear abiniters, I calculate SiO2(111) surface. My input file is: #Specific to ground state calculation # ndtset 11 #Specific to ground state calculation #ecut1 10 #ecut2 12 #ecut3 14 #ecut4 16 #ecut5 18 #ecut6 20 #ecut7 22 #ecut8 24 #ecut9 26 ecut 28 #ecut11 30 pawecutdg 50 pawmixdg 1 prtpot 0 #prtd...

Dear abiniters, I am using abinit 7.2.2. So, Can I mix the different PAW atomic data from GPAW code together? For example, for Si and O atoms there are O.PBE (O.RPBE, O.revPBE, O.GLLBSC, and O.dzp.basis) and Si.PBE (Si.RPBE, Si.revPBE, Si.GLLBSC, and Si.dzp.basis) data. By the way, O.dzp.basis and S...

I study a SiO2 cristobalite ( Fd-3m). Then, I m going to calculate the SiO2(111) surface.

I have tried to increase pawecutdg up to 70, but total energy do not converge!

Dear colleagues! I want to calculate the convergence in ecut for SiO2 in the PAW case, but the total energy do not convergence. Help me, please. ecut runs from 10 to 30 Ha with 2 Ha step and pawecutdg is 30. I used ''014-Si-gpbe-n-campos-mod'' and ''008-O-gpbe--bm'' PAW dataset from m In this case, ...

Dear colleagues,
How does the spin multiplicity for the cluster Ti13 determine?

Andrey.

Hello all, I want to calculate total energy of TiO2 relaxed surface (101) (anatase). However, the cartesian forces cannot converge! Can you help me? My input file: ecutsm 0.5 # iscf 7 iscf 3 npulayit 25 nnsclo 1 diemix 0.5 diecut 0.8 enunit 1 nline 20 ################################################...

Dear Igor,

Thank you very much for your reply...

Andrey

Hello all, I want to calculate total energy of TiO2 relaxed surface (101) (anatase). However, the total energy cannot converge! Can you help me? My input file: ecutsm 0.5 iscf 7 diemix 0.5 diecut 0.8 enunit 1 nline 20 ####################################################### #Definition of the k-point...

Can I calculate the electron energy-loss spectrum by using of Abinit?

Hello all!
I study of atomic and electronic structure of Ti clusters. I want to calculate the volume of Ti55 icosahedron. How do it?
Can you help me, please!

Hello all, I want to calculate total energy of the free Ti atom in order to compute of the cluster binding energy. However, the total energy cannot converge! Can you help me? My input file: ndtset 5 acell 20 20 20 prtgeo 1 enunit 1 # ionmov 3 # tolmxf 1.0d-4 diemac 1.6d0 diemix 0.5 npulayit 25 # die...

Hello, Dear colleagues! I want to calculate of elastic constants of MgSiO3 with Pbcn space group. My telast_3.files is: telast_3.in telast_3.out telast_2o_DS3_DDB dummy_moldyn dummy_GKK dummy dum ..... However, anaddb writes follow in log file: ........... -begin at tcpu 0.001 and twall 0.000 sec in...

Hello Dear users! I study the effect of high pressure on Ti13 cluster. Can you help me to understand how to optimization of Ti13 cluster structure under high pressure? My input file: acell 30 30 30 ##### Pressure -0.5 GPa strtarget 1.69946446135d-5 1.69946446135d-5 1.69946446135d-5 0 0 0 strprecon 0...

Hello Dear users!
I study the structural and electronic properties of ammonia borane in the I4mm space group.
Can you help me to define the fractional atomic positions in the unit cell for the I4mm space group?
Thank you for your help!