Re: [SIESTA-L] Intel 8.1 ifort + mkl 7.2.1 compilation problem

Intel reports a bug with version 8.1 , with version 8.0 produce no problems.

[SIESTA-L] UNSUBSCRIBE

Please, unsubscribe me from the mailing list. Francesca

[SIESTA-L] Using SIESTA on an IBM Blade Center

Dear SIESTA users, I am actually in trouble with SIESTA, Indeed this is possible I am using SIESTA in Ab-Initio MD simulations, on an IBM blade Center (15 nodes, 2procs/node, 1Go/node) My jobs are running successfuly, but only using 1procs/node this is mainly due to my system (216

Re: [SIESTA-L] Problem in understanding .FC file

Dear Mousumi, in addition to what María and Aleksei said a comment on your input file. You can use SZ to see whether the phonon calculation works or not. However, don't expect good values for the calculated frequencies with this poor basis. You want to use DZP with a 50-100meV EnergyShift for

[SIESTA-L] variation of lattice constants

Dear Siesta users and developers, We would like to see the pressure -dependence of elastic constansts on some semiconductors.But for this, firstly we need to calculate the pressure -dependence of lattice constants using Siesta.How can we enter the pressure to see the effect on energy ? Thanks

Re: [SIESTA-L] Problem in understanding .FC file

On Tue, 10 May 2005, Mousumi Upadhyay Kahaly wrote: | Dear All, | | I am trying to get phonon dispersion relation for carbon in | diamond structure. | | In order to get the dynamical matrix, I use MD.TypeOfRun FC | which prints out one .FC output file. | | The input

Re: [SIESTA-L] Problem in understanding .FC file

Hi Mousumi, the atoms are moved into positive and negativ directions during the FC run. This double the number of elements in the force constant file (pos and neg are averaged during the vibra run). Just a warning: with the unit cell you can only calculate the phonons at Gamma. If you want

[SIESTA-L] Problem in understanding .FC file

Dear All, I am trying to get phonon dispersion relation for carbon in diamond structure. In order to get the dynamical matrix, I use MD.TypeOfRun FC which prints out one .FC output file. The input structure has 2 atoms per unit cell and there are 3 degrees of

Re: [SIESTA-L] How to Use CG without changing cell ?

Dear Chen, try to use MD.VariableCell .false. yours, Paulo Piquini 2005/5/9, Li-Ger Chen [EMAIL PROTECTED]: Dear All : I have done some simulation of transition metal dimer . The conclusion is good when using semicore configuration . But a cruel problem was rasing : the cell was