Error of data of Sb2Te3

Posted on : July 01, 2016 (Fri) 13:07:27

by Senna

Dear Professor,

I want to calculate the total energy of Sb2Te3 by using the below information.

Sb2Te3 R-3m(166)
a=4.235Å, c=30.4249Å(in hexagonal axis)
Te1 (6c) 0, 0, 0.2097
Te2 (3a) 0, 0, 0
Sb1 (6c) 0, 0, 0.40046

I changed the above hexagonal axis to rhombohedral one and made the below file.
When I ran the program, the error message of “ err in genrpt…nrpt too large” appeared.
I think the value of natmnx and/or ncnpmx in specx.f might be incorrect, and I checked them but I think there would be no problem.
In my specx.f, natmnx=8 and ncnpmx=6 (my structure contains 5 atoms and types of atoms are 2 in rhombohedral unit cell, I think)

Could you tell me where I should check to fix the problem?



c----------------------sb2te3--------------------------------
go data/sb2te3-test
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
rhb 19.714 , , , 23.42 , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.9 srals pbe nmag 2nd
c----------------------------------- -------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.015
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sb 1 1 0.000 2 51 100
Te 1 1 0.000 2 52 100
c------------------------------------------------------------
c natm
5
c------------------------------------------------------------
c atmicx atmtyp
0x 0y 0z Te
0.40046x 0.40046y 0.40046z Sb
0.59954x 0.59954y 0.59954z Sb
0.2097x 0.2097y 0.2097z Te
0.7903x 0.7903y 0.7903z Te
c------------------------------------------------------------

[Re:03] Error of data of Sb2Te3

Posted on : July 07, 2016 (Thu) 11:09:31

by Senna

Dear Hitoshi,

Thank you for your comment to the input file of Sb2Te3.
It becomes very helpful for me.
According to your comment, I revised the input file of GeSb6Te10 as well, and tried to do calculation, but I’ve met the same error message of “ err in genrpt…nrpt too large”.
The below is the input and specx.f files.
I would be very happy if you could give further advice for me.
Best regards,
Senna


c---------------------GeSb6Te10--------------------------------
go data/gesb6te10
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
rhb 64.2518 , , , 7.2 , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.9 srals pbe nmag 2nd
c----------------------------------- -------------------------
c outtyp bzqlty maxitr pmix
update 2 200 0.015
c------------------------------------------------------------
c ntyp
9
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ge1 1 1 0.000 2 32 100
Sb1 1 1 0.000 2 51 100
Sb2 1 1 0.000 2 51 100
Sb3 1 1 0.000 2 51 100
Te1 1 1 0.000 2 52 100
Te2 1 1 0.000 2 52 100
Te3 1 1 0.000 2 52 100
Te4 1 1 0.000 2 52 100
Te5 1 1 0.000 2 52 100
c------------------------------------------------------------
c natm
17
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c Ge1
0.05608a 0.05608b 0.05608c Te1
0.94393a 0.94393b 0.94393c Te1
0.11707a 0.11707b 0.11707c Te2
0.88293a 0.88293b 0.88293c Te2
0.18020a 0.18020b 0.18020c Te3
0.81980a 0.81980b 0.81980c Te3
0.23344a 0.23344b 0.23344c Sb1
0.76656a 0.76656b 0.76656c Sb1
0.29500a 0.29500b 0.29500c Sb2
0.70500a 0.70500b 0.70500c Sb2
0.35215a 0.35215b 0.35215c Te4
0.64785a 0.64785b 0.64785c Te4
0.41499a 0.41499b 0.41499c Te5
0.58501a 0.58501b 0.58501c Te5
0.47284a 0.47284b 0.47284c Sb3
0.52716a 0.52716b 0.52716c Sb3
c------------------------------------------------------------

natmmx=20, ncmpmx=20, msizmx=200, mxlmx=4, nk1x=1000, nk3x=500,
& msex=2001, ngmx=15, nrpmx=650, ngpmx=650, npmx=500, msr=400

[Re:02] Error of data of Sb2Te3

Posted on : July 06, 2016 (Wed) 09:41:17

by Hitoshi GOMI

Hello Senna,

Just comment for Sb2Te3 input.
Te1 and Te2 should be treated separately.

Hitoshi

c----------------------sb2te3--------------------------------
go data/sb2te3-test
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
rhb 19.714 , , , 23.42 , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.9 srals pbe nmag 2nd
c----------------------------------- -------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.015
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sb 1 1 0.000 2 51 100
Te1 1 1 0.000 2 52 100
Te2 1 1 0.000 2 52 100
c------------------------------------------------------------
c natm
5
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c Te2
0.40046a 0.40046b 0.40046c Sb
0.59954a 0.59954b 0.59954c Sb
0.2097a 0.2097b 0.2097c Te1
0.7903a 0.7903b 0.7903c Te1
c------------------------------------------------------------

[Re:01] Error of data of Sb2Te3

Posted on : July 02, 2016 (Sat) 22:59:20

by Senna

Dear Professor,

I’ve cleared up my problem.
I used (x, y, z) coordinate in my input file, but actual coordinate was set by primitive vector (a, b, c), so I changed them, then the program ran successfully.

But, I have another problem to calculate GeSb6Te10, which is the similar structure of that of Sb2Te3, but has much larger unit cell (a=4.2Å, c=101Å in a hexagonal cell) and more atoms in the unit cell.
When I ran the program, the error message of “ err in genrpt…nrpt too large” appeared again, even after I used (a, b, c)corrdinate and tried to change the parameters of specx.f in several times.
I guess another problem would occur when changing the materials with larger unit cell than Sb2Te3.

The below is its input file and specx.f file.
I would be very happy if you could give me advice for run the program successfully.

c---------------------GeSb6Te10--------------------------------
go data/gesb6te10
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
rhb 64.2518 , , , 7.2 , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.9 srals pbe nmag init
c----------------------------------- -------------------------
c outtyp bzqlty maxitr pmix
update 2 200 0.015
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ge 1 1 0.000 2 32 100
Sb 1 1 0.000 2 51 100
Te 1 1 0.000 2 52 100
c------------------------------------------------------------
c natm
17
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c Ge
0.05608a 0.05608b 0.05608c Te
0.94393a 0.94393b 0.94393c Te
0.11707a 0.11707b 0.11707c Te
0.88293a 0.88293b 0.88293c Te
0.18020a 0.18020b 0.18020c Te
0.81980a 0.81980b 0.81980c Te
0.23344a 0.23344b 0.23344c Sb
0.76656a 0.76656b 0.76656c Sb
0.29500a 0.29500b 0.29500c Sb
0.70500a 0.70500b 0.70500c Sb
0.35215a 0.35215b 0.35215c Te
0.64785a 0.64785b 0.64785c Te
0.41499a 0.41499b 0.41499c Te
0.58501a 0.58501b 0.58501c Te
0.47284a 0.47284b 0.47284c Sb
0.52716a 0.52716b 0.52716c Sb
c------------------------------------------------------------

natmmx=17, ncmpmx=3, msizmx=153, mxlmx=3, nk1x=40, nk3x=21,
& msex=201, ngmx=15, nrpmx=250, ngpmx=250, npmx=100, msr=400