[Pw_forum] problem in relaxing gold cluster

[David Foster]

Hi I suggest some points for you:
1-You can use ibrav=0 (instead of ibrav=1) and a big box (diameter of your cluster+10 A in each direction). place the cluster in the center of the box.2- reduce mixing_beta3- leave the mixing_mode to be its default value.


Regards
 
 David 

    On Sunday, December 3, 2017, 2:49:08 PM GMT+3:30, hajar zareyi <zareyi.h at mail.kntu.ac.ir> wrote:  
 
 Dear all,
I am trying to relax gold cluster but the structure is going to break apart. there is my input file
 &CONTROLcalculation = 'relax' ,restart_mode = 'from_scratch' ,outdir="./TMP",pseudo_dir ="./",         tprnfor   = .true.tstress = .true.prefix = 'AU',/&SYSTEMibrav = 1,celldm(1) = 34.75,nat = 13,ntyp = 1,ecutwfc = 45 ,ecutrho = 500,                       occupations = 'smearing' ,degauss= 0.01 ,smearing= 'gaussian',/ &ELECTRONSmixing_mode = 'local-TF'                                 mixing_beta = 0.7conv_thr = 1.D-6 , / &IONS/ &CELL/ATOMIC_SPECIESAu    196.966657   Au.blyp-d-hgh.UPFATOMIC_POSITIONS (angstrom)Au 7.0000000 10.0000000 10.0000000Au 8.3600000 7.6440000 10.0000000Au 11.0800000 7.6440000 10.0000000Au 12.4400000 10.0000000 10.0000000Au 11.0800000 12.3560000 10.0000000Au 8.3600000 12.3560000 10.0000000Au 9.7200000 10.0000000  10.0000000Au 9.7238155 8.4315277  7.777622Au 8.3424810 10.7842271  7.780175Au 11.0523480 10.8179223  7.78000Au 9.7238155 8.4315277  12.2223780Au 8.3328179 10.7673656  12.2200000Au 11.0523480 10.8179223  12.2200000
K_POINTS gamma
is there any one to help me to correct it
 

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