[Re:03] No energy minimum lattice in some Cd and Hg alloys

Posted on : July 02, 2018 (Mon) 16:57:35

by Taewon Jin

Dear Hitoshi GOMI

Thank you for your advice

I solve the problem in most materials using ewidth=1.5 Ry

However, for Os alloy, their convergence total energy value is too different as volume increase, and it makes hard to find minimum volume.

Here is the input file


c---------------------FeCo----------------------------------
go ./data/mag/FFFF-bcc-28-76-25-5.6
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.6, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.005 1.3 sra gga91 mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 11 500 0.01
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
NiOs 2 0 0.0 2
28 75
76 25
c Vc 1 0.2 0.0 0 0 100
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0a 0b 0c NiOs
c 0.5x Vc
c------ The following types of inputs and their combination
c are also allowed.
c------ In those cases a, b, b mean primitive unit vectors
c and x, y, z mean shortest unit cell vectors along
c x, y, and z axses.
c 1/2 1/2 1/2 Fe
c 0a 0b 0c Fe
c 0x 0y 0z Fe
c 1/2a 1/2b 1/2c Fe
c------------------------------------------------------------

And here is the total energy of NiOs

bcc-28-75-76-25-5.6: total energy= -10909.3673844
bcc-28-75-76-25-5.7: total energy= -10909.3698674
bcc-28-75-76-25-5.8: total energy= -10909.3705111
bcc-28-75-76-25-5.9: total energy= -10913.5422117
bcc-28-75-76-25-6.0: total energy= -10913.5368512
bcc-28-75-76-25-6.1: total energy= -10913.5290111
bcc-28-75-76-25-6.2: total energy= -10913.5194895
bcc-28-75-76-25-6.3: total energy= -10913.5089888
bcc-28-75-76-25-6.4: total energy= -10913.4977273
bcc-28-75-76-25-6.5: total energy= -10913.4860305
bcc-28-75-76-25-6.6: total energy= -10913.4741285
bcc-28-75-76-25-6.7: total energy= -10913.4621590
bcc-28-75-76-25-6.8: total energy= -10913.4501856
bcc-28-75-76-25-6.9: total energy= -10913.4374223
bcc-28-75-76-25-7.0: total energy= -10913.4252915
bcc-28-75-76-25-7.1: total energy= -10913.4125691
bcc-28-75-76-25-7.2: total energy= -10913.3993411
bcc-28-75-76-25-7.3: total energy= -10913.2400327
bcc-28-75-76-25-7.4: total energy= -10913.2410568
bcc-28-75-76-25-7.5: total energy= -10913.2355950


Sincerely
Taewon Jin