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
<[email protected]> 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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