problem in dos

Posted on : February 08, 2018 (Thu) 06:20:51

by ali

Hello everybody,
I have problem in dos I work with the spinel system MnV2O4.
i have this message in file dos
***err in gengpt...ngpt too large
my input is
#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
dos MnV2O4 fcc 16.393372950922,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra vwn nmag 2nd
update 3 100 0.020
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Mn 1 0 0.0 2 25 100
V 1 0 0.0 2 23 100
O 1 0 0.0 2 8 100
14
0.37500000 0.37500000 0.37500000 Mn
0.62500000 0.62500000 0.62500000 Mn
0.00000000 0.00000000 0.00000000 V
0.25000000 0.00000000 0.25000000 V
0.00000000 0.25000000 0.25000000 V
0.25000000 0.25000000 0.00000000 V
0.38800000 0.38800000 0.38800000 O
0.36200000 0.38800000 0.36200000 O
0.38800000 0.36200000 0.36200000 O
0.36200000 0.36200000 0.38800000 O
0.63800000 0.63800000 0.61200000 O
0.63800000 0.61200000 0.63800000 O
0.61200000 0.63800000 0.63800000 O
0.61200000 0.61200000 0.61200000 O
i need a help
thanks

[Re:04] problem in dos

Posted on : August 27, 2018 (Mon) 05:30:37

by 池田敦俊

Dear all,

I had the same error as ali's and houssine's.
In my case, reducing ewidth helped.
The attached input file works with ewidth=3.0, but gets stuck with ewidth=3.1.
I hope this will help you.

Sincerely,
Ikeda

c----------------------SnCl4---------------------------------
go SnCl4/SnCl4_abc
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sm 18.6403, 1.00750, 0.67721, 90, 102.945, 90 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 3.0 sra pbe nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 0 500 0.03
c------------------------------------------------------------
c ntyp
5
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sn 1 1.00 0.0 2 50 100
Cl1 1 1.00 0.0 2 17 100
Cl2 1 1.00 0.0 2 17 100
Cl3 1 1.00 0.0 2 17 100
Cl4 1 1.00 0.0 2 17 100
c------------------------------------------------------------
c natm
20
c------------------------------------------------------------
c atmicx atmtyp
0.24758a 0.07750b 0.36969c Sn
0.75242a 0.92250b 0.63031c Sn
0.75242a 0.57750b 0.13031c Sn
0.24758a 0.42250b 0.86969c Sn
0.06140a 0.07360b 0.18640c Cl1
0.93850a 0.92640b 0.81360c Cl1
0.93860a 0.57360b 0.31360c Cl1
0.06140a 0.42640b 0.68640c Cl1
0.31120a 0.39860b 0.42870c Cl2
0.68880a 0.60140b 0.57130c Cl2
0.68880a 0.89860b 0.07130c Cl2
0.31120a 0.10140b 0.92870c Cl2
0.57150a 0.41540b 0.19160c Cl3
0.42850a 0.58460b 0.80840c Cl3
0.42850a 0.91540b 0.30840c Cl3
0.57150a 0.08460b 0.69160c Cl3
0.19180a 0.58330b 0.05230c Cl4
0.80820a 0.41670b 0.94770c Cl4
0.80820a 0.08330b 0.44770c Cl4
0.19180a 0.91670b 0.55230c Cl4
c------------------------------------------------------------

[Re:03] problem in dos

Posted on : April 14, 2018 (Sat) 15:14:55

by Hitoshi GOMI

Hello houssine,

Please show me your input.

Hitoshi GOMI

[Re:02] problem in dos

Posted on : April 13, 2018 (Fri) 01:35:31

by houssine

Hello everybody,
I have problem in dos I work with the system GaN.
i have this message in file energie
***err in gengpt...ngpt too large

[Re:01] problem in dos

Posted on : February 09, 2018 (Fri) 14:15:54

by Hitoshi GOMI

Hello ali,

I run your input file, and found that Muffin-tin radii of Mn and O are very small compared with V.
type=Mn rmt= 0.00975 field= 0.000 lmxtyp= 2
type=V rmt= 0.17678 field= 0.000 lmxtyp= 2
type=O rmt= 0.01276 field= 0.000 lmxtyp= 2

This may indicates incorrect atomic positions.
Please confirm.

Attached is the input file of Fe3O4 with spinel structure (Magnetite).
I hope it will help you.

Hitoshi GOMI

c------------------------------------------------------------
go data/fccMagnetite
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 15.87 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.9 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.035
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe1 1 1 0.0 2
26 100
Fe2 1 1 0.0 2
26 100
O 1 1 0.0 2
8 100
c------------------------------------------------------------
c natm
14
c------------------------------------------------------------
c atmicx atmtyp
1/8 1/8 1/8 Fe1
-1/8 -1/8 -1/8 Fe1
0 0 1/2 Fe2
1/4 0 3/4 Fe2
0 1/4 3/4 Fe2
1/4 3/4 0 Fe2
0.2548 0.2548 0.2548 O
-0.2548 -0.2548 -0.2548 O
0.2548 -0.0048 -0.0048 O
-0.2548 0.0048 0.0048 O
-0.0048 0.2548 -0.0048 O
0.0048 -0.2548 0.0048 O
-0.0048 -0.0048 0.2548 O
0.0048 0.0048 -0.2548 O
c------------------------------------------------------------