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Effective Mass Calculator for Semiconductors

License: Other

Shell 3.54% Python 62.22% Makefile 2.92% Fortran 24.91% Perl 6.40%

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emc's Issues

Problem of step size

Hi,

It seems that the step size is not the actual distance between the generated k points but just a coefficient of this k points grid, like double the step size results in double the value of k points coordinate.

So how could it be used in the 5 points stencil method?

Thank you.

VASP error

Hello!
I read the manual of emc and run the python code for GaAs calculation(based on vasp), and I got two questions.

when I set the step size to 0.01 for heavy hole calculation, I got 0.344 which is same as the paper. But when I changed the step size in the input_file such as 0.005 or 0.02, I couldn't get the same results as which in that paper. This issue occurs both on HH, EI and LH.
How to calculate LH and EI? Should I change the band number into 17 for GaAs case?
Thank you !

in_and_out.zip

Can this code be used with HSE(Hybrid-DFT) calculations in VASP?

Hi,

Can this code be used with Hybrid functional calculations (HSE06 for example) in VASP?

I tried and don't think the recipe for PBE works for HSE?

Because, we probably cannot do non-self consistent (nscf) calculation in HSE (with VASP). For band structure plotting in HSE we typically add additional K-points (with weight zero) along high symmetry directions on top of scf KPOINTS, and then do a scf calculation with new KPOINTS file.

Wondering if some similar recipe can be used with this code to calculate band effective masses with HSE calculations in VASP?

Will appreciate any help and suggestions.

Thanks,
Anuj

Facing error in installation

Hi,
i followed following steps but i am facing an error please help me to fix this error.
Commands

edit Makefile from the fortran folder for you needs
run make
check that emc_gen and emc_calc are in your path $PATH (to print the $PATH variable do echo $PATH)

Error

gfortran emc_gen.f90 -o emc_gen emc_functions.o
emc_functions.o: In function __emc_functions_MOD_vect2g': emc_functions.f90:(.text+0x1a5): undefined reference to ddot_'
emc_functions.f90:(.text+0x289): undefined reference to ddot_' emc_functions.f90:(.text+0x36d): undefined reference to ddot_'
emc_functions.o: In function __emc_functions_MOD_inverse': emc_functions.f90:(.text+0x80a): undefined reference to dgetrf_'
emc_functions.f90:(.text+0x8cb): undefined reference to dgetri_' emc_functions.o: In function __emc_functions_MOD_puredegmv':
emc_functions.f90:(.text+0xe1d): undefined reference to dgemv_' emc_functions.o: In function _emc_functions_MOD_puredgesv':
emc_functions.f90:(.text+0x1035): undefined reference to `dgesv'
collect2: error: ld returned 1 exit status
make: *** [emc_gen] Error 1

Looking forward to your help.

what's the problem with it. Please help me.

I follow the step to run the emc.py input-file.But it shows a mistake.The error is here.

nsgk114_KYF@gcn01:~/syd/electronic-mobility/LN/0.99/STA/BAND/test> emc.py input-file
File "/home-gk/users/nsgk114_KYF/syd/emc-master/emc.py", line 183
print 'jacobi: [WARNING] Jacobi iteration did not converge in 50 passes!'
^
SyntaxError: Missing parentheses in call to 'print'. Did you mean print('jacobi: [WARNING] Jacobi iteration did not converge in 50 passes!')?

effective mass at any point other than k=0 (using PWSCF+QE-to-vasp workaround)

Dear all!

I know that the interface for QE is not currently available but I am trying to circumvent the issue by using a script to generate the EIGENVAL from the nscf output on the stencil grid [1].

this worked well for a system where I had the band-gap opening at k=0 (gamma) but I fail to get the appropriate masses at any other point (I am assuming at this stage I am doing something wrong).

Assuming a cubic unit cell (a=11.1.. a.u) and the band-gap being at R(0.5/0.5/0.5) of the BZ, would the following input/output be appropriate?

0.500 0.500 0.500                       ! K-POINT in the reciprocal crystal coord. (3 floats)
0.001                                    ! step size in 1/Bohr units (1 float)
43                                     ! band number, (1 integer)
V                                       ! program identifier (1 char)
11.16828  0.000000000  0.000000000   ! direct lattice vectors (3 floats)
0.000000000  11.16828  0.000000000   ! direct lattice vectors (3 floats)
0.000000000  0.000000000  11.16828  ! direct lattice vectors (3 floats)

==========

No output file provided, entering the Generation regime...

-> generate_kpoints: K-point in reciprocal coordinates: 0.281 0.281 0.281 (=0.5*2*pi/alat)
KPOINTS file has been generated in the current directory...

I believe this is correct because the k-points give me lots of points approaching R(0.5/0.5/0.5), e.g.

Reciprocal
   0.5000000000    0.5000000000    0.5000000000 0.01
   0.4671492096    0.5000000000    0.5000000000 0.01
   0.5328507904    0.5000000000    0.5000000000 0.01
   0.5000000000    0.4671492096    0.5000000000 0.01
   0.5000000000    0.5328507904    0.5000000000 0.01
   0.5000000000    0.5000000000    0.4671492096 0.01
   0.5000000000    0.5000000000    0.5328507904 0.01
   ....

the EIGENVAL file then reads

    2    2    1    1
  0.2376594E+02  0.4065993E-09  0.4065993E-09  0.4065993E-09  0.5000000E-15
  1.000000000000000E-004
  CAR
 unknown system
   44    19    60

  2.5000000E-01   2.5000000E-01   2.5000000E-01   1.0000000E+00
   1      -17.644000
   2      -17.644000
   3      -14.305500
   4      -14.305500
   5      -14.305500
   6      -14.305500
   7      -11.754200
   8      -11.754200
   9      -11.754200

Holes (band 44):

Effective mass (0):       -0.023
Original eigenvectors: 1.00000 0.00000 0.00000
Normal fractional coordinates: 1.00000 0.00000 0.00000

Electrons:

Effective mass (0): 0.023

when I fit the band-structure manually I get around m*~0.08...0.1

can someone spot my mistake? Any help is greatly appreciated, I am quite lost where to start looking... all files can be found here: https://drive.google.com/open?id=0B4jAwkTrBEE8UENUNS02RjUyT00

Thank you for reading until here!

Best,
Chris

[1] https://nanohub.org/resources/23040/download/QE-to-VASP.py

CASTEP result

Hello, afonari,
When I used the emc.py script to calculate the effective mass of CH3NH3PbI3, I am confused that the effective mass (0)/(1)/(2) gradully increased with the step size from 0.005 to 0.1. I have read the "Choice of step size in the EMC program" and "Paper-03-18-2013", It is regrettable that i still don't know how to choose an appropriate step value.
Best Regards,
libaoyuzi

Continuous error

Hello

I have tried to make the input file and supplied the EIGENVAL file as mentioned in the readme file. Still i am continuously facing the error of Python script.
The error is:
Redirecting output to emcpy.out_1439455692
Traceback (most recent call last):
File "emc.py", line 426, in
energies = parse_EIGENVAL_VASP(output_fh, band, len(st))
File "emc.py", line 290, in parse_EIGENVAL_VASP
energies.append(float(line.split()[1])*ev2h)

It might be possible that i am missing something here, and if it is so, please tell me what is wrong.

thanks
sudeep

CRYSTAL interface

Dear Dr. Afomari and others,

I tried several times to use the cry-getE.pl file you have uploaded. Unfortuntely, I get an error which reads as "runprop09 is not in $PATH (which failed): ". This happen even as I have included runprop09 in my path and I can see it as I "echo" the $PATH.
Moreover the test files are highly dependent on the k steps. Do you have any good practice guide for the k step?

Best,
Reza

list index out of range

Dear all,

I am trying to calculate the effective mass using emc-1.50.
It has an error :

Redirecting output to emcpy.out_1501496643
Traceback (most recent call last):
File "./emc.py", line 426, in
energies = parse_EIGENVAL_VASP(output_fh, band, len(st))
File "./emc.py", line 290, in parse_EIGENVAL_VASP
energies.append(float(line.split()[1])*ev2h)
IndexError: list index out of range

Can someone help me to fix this issue please!

Thank you very much.

The way of using EMC

when I use emc, I have a question. I don't know what kind of carriers I have calculated. In other word, how can l make sure which band I have calculated?

CRYSTAL and EMC

Hi all,

I am CRYSTAL user and want to use EMC. In the Github I cannot find the "Helper script cry-getE.pl". If anyone has any suggestion where I can find this file I will be more than grateful.

Best Regards,
Reza

regarding KPOINTS in reciprocal crystal coordinate

Hello sir,
Please let me what does it means actually " KPOINTS in reciprocal crystal coordinate" ? why it is taken 0.0,0.0,0.0? After SCF run from where we get this coordinates?

Thanking you

Quantum espresso support.

Could you please add quantum espresso support to this project?

Regards,
HY

regarding using emc

I need help regarding running the script.
I created a folder which includes emc.py and the required inputs like KPOINTS and EIGENVAL files from my band structure calculations using VASP. I created an input file INPCAR in the format mentioned in README. Then I compiled the script (python emc.py) after which emcpy.out is generated.
Am I going in right way? I am not knowing how to proceed.
Kindly help me in this regard.

Da

CRYSTAL14 compatible?

Hello, EMC developer,

I was using your code recently to get effective mass, however, I am using CRYSTAL14 instead of CRYSTAL09, is your code compatible with CRYSTAL14? Thanks very much.

Could this code to deal with the Spin orbital coupling (SOC) system ?

I need to do effective mass calculation from band structure within SOC effect considered by VASP. Could you please tell me how to set band number in inp file for SOC system ?

Effective masses along two directions are highly anisotropic for a isotropic 2D sheet of GaS. Also the fractional coordinates are not zero for other axis.

For GaS 2D monolayer (INPCAR file)
-0.1839 0.3678 0.0000 ! K-POINT in the reciprocal crystal coord. (3 floats)
0.001 ! step size in 1/Bohr units (1 float)
36 ! band number, (1 integer)
V
3.640527884 -6.305579262 0.000000000
3.640527884 6.305579262 0.000000000
0.000000000 0.000000000 16.393389123 ! program identifier (1)

the vasp output:
Effective mass (0): -2.029
Original eigenvectors: 0.00000 0.00000 0.00000
Normal fractional coordinates: -0.03064 1.00000 0.00335

Effective mass (1): -13.022
Original eigenvectors: 0.00000 0.00000 0.00000
Normal fractional coordinates: 1.00000 0.52286 -0.01380

different reciprocal lattice vectors between vasp and emc 1.5f

Hi,
I found that reciprocal lattice vectors generated from emc1.5f are different from VASP using the same direct lattice vectors. Such as:
from VASP:
direct lattice vectors reciprocal lattice vectors
5.088985122 0.014419286 0.000000000 0.196504412 -0.000556782 0.000000000
0.014419286 5.088985122 0.000000000 -0.000556782 0.196504412 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000

From emc 1.5f
direct lattice vectors reciprocal lattice vectors
5.088985 0.014419 0.000000 1.234674 -0.003498 0.000000
0.014419 5.088985 0.000000 -0.003498 1.234674 0.000000
0.000000 0.000000 20.000000 0.000000 0.000000 0.314159

I calculated results are:
Principle effective masses and directions:
Effective mass: -11.594
Cartesian coordinate: -0.970448 0.006327 -0.241227
Direct lattice vectors: 1.000 -0.009 0.063

      Effective mass:     0.134
Cartesian coordinate:  0.006037  0.999980  0.001941

Direct lattice vectors: 0.003 1.000 0.000

      Effective mass:     0.049
Cartesian coordinate: -0.241234 -0.000427  0.970467

Direct lattice vectors: -0.977 0.001 1.000

Please advice. Many thanks

results

hello,I need your help,I use emc.py code with vasp and got result, but the result are different from others, I paste my result in bellow, the effective mass along three directions are 0.031 0.031 0.088, other paper is 0.063,0.063, 0.410, and I found the three directions are perpendicular，0.088 corresponding 111 direction, in other's paper, this direction effective mass is 0.410，the second issue is, in other Kpoint(not high-symmetry kpoints), the eigenvectors are random, I want to know if there is a code I can get the effective mass in a fixed direction,thankyou
Contents of the input_file file:

0.500 0.500 0.500
0.01
20
V
0.000000000 3.285539473 3.285539473
3.285539473 0.000000000 3.285539473
3.285539473 3.285539473 0.000000000

==========

Successfully opened EIGENVAL, preparing to parse it...

-> fd_effmass_st3: Effective mass tensor:

-25.35629843 6.98108529 6.98108529
6.98108529 -25.35629843 6.98108529
6.98108529 6.98108529 -25.35629843

Principle effective masses and directions:

Effective mass (0): -0.031
Original eigenvectors: -0.70711 0.70711 0.00000
Normal fractional coordinates: 1.00000 -1.00000 0.00000

Effective mass (1): -0.031
Original eigenvectors: -0.40825 -0.40825 0.81650
Normal fractional coordinates: -0.50000 -0.50000 1.00000

Effective mass (2): -0.088
Original eigenvectors: 0.57735 0.57735 0.57735
Normal fractional coordinates: 1.00000 1.00000 1.00000

Error: Jacobi iteration did not converge in 50 passes!

Hi, I came across a question when I use the code of emc.py, I want to know how to solve it , thank you very much !
The error is listed as follow: ./emc.py input.in

CASTEP result

How to cite?

Hi Alexandr,
How would you like your code cited in publications?
Thanks!
Tess

CASTEP error

Hi, jaroli ,
When I follow the example (Usage with CASTEP part) and use "./emc.py input_el NbFeSb.electrons.bands" to obtain the effective mass for the desired band, echo the error as belw:

./emc.py input_el NbFeSb.electrons.bands
Redirecting output to emcpy.out_1602333332
Traceback (most recent call last):
File "./emc.py", line 429, in
masses, vecs_cart, vecs_frac, vecs_n = get_eff_masses(m, basis)
NameError: name 'm' is not defined

All the files I used were obtained from "https://github.com/afonari/emc/tree/master/test/NbFeSb-CASTEP". Nothing has been changed to these files!!
I do not konw what causes this error, could you help me to solve it. @jaroli
Many thanks!

About Result

Principle effective masses and directions:
Effective mass (0): -0.369
Original eigenvectors: -0.23291 -0.45393 0.86006
Normal fractional coordinates: -0.88703 -0.64622 1.00000

Effective mass (1): -0.236
Original eigenvectors: -0.70410 0.68874 0.17284
Normal fractional coordinates: 1.00000 -0.36565 -0.07494

Effective mass (2): 0.230
Original eigenvectors: 0.67082 0.56532 0.48002
Normal fractional coordinates: 1.00000 0.31501 0.21846

What are effective mass (0) (1) and (2)?

Help in Calculation procedure

Dear Sir ..I have copied the file emc-1.50.tar.gz and after unzib the folder i got rmc.py I used chmod + ./emc.py .After this I used test folder of GaAs for calculations.After running of scf i make new director and copied KPOINTS file and incar file CHG,chgcar also.Now after this what will be the procedure for calculation of effective mass.

Procedure to calculate effective mass for spin-polarized case

Dear Alexandr Fonari,

       I need to do effective mass calculation from spin-polarized band structure calculated by VASP. I downloaded program from your website. From README file I see there is example for non-spin polarized  system. I would like to ask the method for spin-polarized system.  Could you please tell me how to set band number in input.in file for spin-polarized system ?

I look forward to receive your reply.

Thanking you,
Santu

Wien2k

Dear Alexandr Fonari,

   I need to do effective mass calculation from band structure calculated by Wien2k. Could you please tell me how to do it ?

I look forward to receive your reply.

Thanking you,
Kadda

how to use emc

When I use emc, except the download test, GaAs, other results are all not right. I need some help.

For example, I calculated Si, the INPCAR:

0.00 0.00 0.00
0.01
4
V
0.000000000 2.732854000 2.732854000
2.732854000 0.000000000 2.732854000
2.732854000 2.732854000 0.000000000
_______________________________________________________--

THE POSCAR we used to calculate band:
system
1.0
0.0000000000000000 2.7328540000000000 2.7328540000000000
2.7328540000000000 0.0000000000000000 2.7328540000000000
2.7328540000000000 2.7328540000000000 0.0000000000000000
Si
2
direct
0.7500000000000000 0.7500000000000000 0.7500000000000000 Si
0.5000000000000000 0.5000000000000000 0.5000000000000000 Si

and the EIGENVAL file：

2    2    1    1

0.2041030E+02 0.3864839E-09 0.3864839E-09 0.3864839E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
8 120 28

0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8333333E-02
1 -6.193850 1.000000
2 5.643881 1.000000
3 5.643883 1.000000
4 5.643883 1.000000
5 8.203982 0.000000
6 8.203983 0.000000
7 8.203983 0.000000
8 8.784824 0.000000
9 13.423439 0.000000
10 13.423439 0.000000
11 13.517304 0.000000
12 16.850600 0.000000
13 16.850601 0.000000
14 16.850601 0.000000
15 20.917058 0.000000
16 28.736265 0.000000
17 28.736265 0.000000
18 28.736265 0.000000
19 29.891393 0.000000
20 29.891393 0.000000
21 31.132574 0.000000
22 31.132576 0.000000
23 31.132576 0.000000
24 34.611195 0.000000
25 34.611195 0.000000
26 34.611196 0.000000
27 40.551952 0.000000
28 40.551953 0.000000

0.0000000E+00 0.2631579E-01 0.0000000E+00 0.8333333E-02
1 -6.184917 1.000000
2 5.535562 1.000000
3 5.628409 1.000000
4 5.628411 1.000000
5 8.226594 0.000000
6 8.226595 0.000000
7 8.228732 0.000000
8 8.852631 0.000000
9 13.390742 0.000000
10 13.390742 0.000000
11 13.557328 0.000000
12 16.812274 0.000000
13 16.912509 0.000000
14 16.912509 0.000000
15 20.982567 0.000000
16 28.603427 0.000000
17 28.641493 0.000000
18 28.641493 0.000000
19 29.790246 0.000000
20 29.790246 0.000000
21 31.215724 0.000000
22 31.215726 0.000000
23 31.252487 0.000000
24 34.619408 0.000000
25 34.743707 0.000000
26 34.743708 0.000000
27 40.400355 0.000000
28 40.524208 0.000000

0.0000000E+00 0.5263158E-01 0.0000000E+00 0.8333333E-02
1 -6.158084 1.000000
2 5.250100 1.000000
3 5.584016 1.000000
4 5.584017 1.000000
5 8.249680 0.000000
6 8.291760 0.000000
7 8.291761 0.000000
8 9.072266 0.000000
9 13.301228 0.000000
10 13.301228 0.000000
11 13.674675 0.000000
12 16.708362 0.000000
13 17.090165 0.000000
14 17.090165 0.000000
15 21.171115 0.000000
16 28.274358 0.000000
17 28.329946 0.000000
18 28.329947 0.000000
19 29.629245 0.000000
20 29.629245 0.000000
21 31.373930 0.000000
22 31.373931 0.000000
23 31.557054 0.000000
24 34.643992 0.000000
25 35.115889 0.000000
26 35.115890 0.000000
27 39.979665 0.000000
28 40.442403 0.000000

0.0000000E+00 0.7894737E-01 0.0000000E+00 0.8333333E-02
1 -6.113476 1.000000
2 4.856390 1.000000
3 5.515940 1.000000
4 5.515941 1.000000
5 8.221845 0.000000
6 8.392240 0.000000
7 8.392241 0.000000
8 9.421640 0.000000
9 13.175611 0.000000
10 13.175611 0.000000
11 13.860687 0.000000
12 16.558927 0.000000
13 17.364394 0.000000
14 17.364394 0.000000
15 21.461958 0.000000
16 27.814638 0.000000
17 27.814639 0.000000
18 27.820994 0.000000
19 29.541097 0.000000
20 29.541097 0.000000
21 31.518029 0.000000
22 31.518030 0.000000
23 31.946884 0.000000
24 34.684773 0.000000
25 35.666549 0.000000
26 35.666550 0.000000
27 39.376838 0.000000
28 40.310534 0.000000

0.0000000E+00 0.1052632E+00 0.0000000E+00 0.8333333E-02
1 -6.051188 1.000000
2 4.404843 1.000000
3 5.431522 1.000000
4 5.431524 1.000000
5 8.155867 0.000000
6 8.518194 0.000000
7 8.518195 0.000000
8 9.844487 0.000000
9 13.037100 0.000000
10 13.037100 0.000000
11 14.099158 0.000000
12 16.397071 0.000000
13 17.716311 0.000000
14 17.716311 0.000000
15 21.831772 0.000000
16 27.178386 0.000000
17 27.178387 0.000000
18 27.314824 0.000000
19 29.522376 0.000000
20 29.522376 0.000000
21 31.635676 0.000000
22 31.635678 0.000000
23 32.356378 0.000000
24 34.741450 0.000000
25 36.330029 0.000000
26 36.330030 0.000000
27 38.642882 0.000000
28 40.127037 0.000000

0.0000000E+00 0.1315789E+00 0.0000000E+00 0.8333333E-02
1 -5.971540 1.000000
2 3.926926 1.000000
3 5.334814 1.000000
4 5.334815 1.000000
5 8.068439 0.000000
6 8.657148 0.000000
7 8.657149 0.000000
8 10.301743 0.000000
9 12.905887 0.000000
10 12.905887 0.000000
11 14.360064 0.000000
12 16.264767 0.000000
13 18.120112 0.000000
14 18.120112 0.000000
15 22.257010 0.000000
16 26.472414 0.000000
17 26.472415 0.000000
18 26.783023 0.000000
19 29.528551 0.000000
20 29.528551 0.000000
21 31.719726 0.000000
22 31.719727 0.000000
23 32.776155 0.000000
24 34.813582 0.000000
25 37.031457 0.000000
26 37.031457 0.000000
27 37.849545 0.000000
28 39.900938 0.000000

0.0000000E+00 0.1578947E+00 0.0000000E+00 0.8333333E-02
1 -5.874702 1.000000
2 3.437593 1.000000
3 5.234033 1.000000
4 5.234034 1.000000
5 7.969181 0.000000
6 8.797892 0.000000
7 8.797893 0.000000
8 10.773419 0.000000
9 12.806031 0.000000
10 12.806031 0.000000
11 14.588794 0.000000
12 16.223891 0.000000
13 18.568615 0.000000
14 18.568616 0.000000
15 22.714444 0.000000
16 25.757586 0.000000
17 25.757587 0.000000
18 26.260916 0.000000
19 29.558758 0.000000
20 29.558758 0.000000
21 31.803824 0.000000
22 31.803825 0.000000
23 33.178243 0.000000
24 34.900555 0.000000
25 37.021941 0.000000
26 37.706067 0.000000
27 37.706068 0.000000
28 39.659887 0.000000

0.0000000E+00 0.1842105E+00 0.0000000E+00 0.8333333E-02
1 -5.761125 1.000000
2 2.945787 1.000000
3 5.131884 1.000000
4 5.131886 1.000000
5 7.864303 0.000000
6 8.927057 0.000000
7 8.927058 0.000000
8 11.248137 0.000000
9 12.739726 0.000000
10 12.739726 0.000000
11 14.712027 0.000000
12 16.348973 0.000000
13 19.043315 0.000000
14 19.043316 0.000000
15 23.166842 0.000000
16 25.038205 0.000000
17 25.038206 0.000000
18 25.778160 0.000000
19 29.580263 0.000000
20 29.580264 0.000000
21 31.871797 0.000000
22 31.871798 0.000000
23 33.532622 0.000000
24 35.000278 0.000000
25 36.171219 0.000000
26 38.186787 0.000000
27 38.186789 0.000000
28 39.388977 0.000000

0.0000000E+00 0.2105263E+00 0.0000000E+00 0.8333333E-02
1 -5.631309 1.000000
2 2.459040 1.000000
3 5.032736 1.000000
4 5.032737 1.000000
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24 32.670672 0.000000
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26 34.897646 0.000000
27 35.637967 0.000000
28 35.693854 0.000000

0.5000000E+00 0.5000000E+00 0.3684211E+00 0.8333333E-02
1 -3.814092 1.000000
2 -1.011521 1.000000
3 3.309386 1.000000
4 4.070657 1.000000
5 7.810358 0.000000
6 9.215060 0.000000
7 9.824167 0.000000
8 12.829578 0.000000
9 14.660695 0.000000
10 16.127232 0.000000
11 17.104676 0.000000
12 17.270347 0.000000
13 18.029865 0.000000
14 20.715132 0.000000
15 23.784351 0.000000
16 25.104404 0.000000
17 25.810416 0.000000
18 26.567224 0.000000
19 27.399878 0.000000
20 27.928964 0.000000
21 30.049595 0.000000
22 31.524992 0.000000
23 31.920319 0.000000
24 32.982028 0.000000
25 33.552145 0.000000
26 35.169269 0.000000
27 35.240545 0.000000
28 35.719340 0.000000

0.5000000E+00 0.5000000E+00 0.3947368E+00 0.8333333E-02
1 -3.850060 1.000000
2 -1.089291 1.000000
3 3.624599 1.000000
4 4.194170 1.000000
5 7.773263 0.000000
6 8.990327 0.000000
7 9.546535 0.000000
8 13.327032 0.000000
9 14.523194 0.000000
10 16.146148 0.000000
11 17.004917 0.000000
12 17.158796 0.000000
13 17.930962 0.000000
14 20.014826 0.000000
15 24.034586 0.000000
16 25.523625 0.000000
17 25.842440 0.000000
18 26.829216 0.000000
19 27.676606 0.000000
20 27.813386 0.000000
21 30.504916 0.000000
22 31.363638 0.000000
23 31.579925 0.000000
24 33.156835 0.000000
25 33.631540 0.000000
26 34.724506 0.000000
27 35.728822 0.000000
28 35.982013 0.000000

0.5000000E+00 0.5000000E+00 0.4210526E+00 0.8333333E-02
1 -3.877197 1.000000
2 -1.154312 1.000000
3 3.928804 1.000000
4 4.301305 1.000000
5 7.601498 0.000000
6 8.924324 0.000000
7 9.319533 0.000000
8 13.527231 0.000000
9 14.726609 0.000000
10 16.171472 0.000000
11 16.940821 0.000000
12 17.060091 0.000000
13 17.801440 0.000000
14 19.355177 0.000000
15 24.297848 0.000000
16 25.810745 0.000000
17 25.964884 0.000000
18 27.028204 0.000000
19 27.494910 0.000000
20 28.008118 0.000000
21 30.955786 0.000000
22 31.266493 0.000000
23 31.462842 0.000000
24 33.185774 0.000000
25 33.506198 0.000000
26 34.334580 0.000000
27 36.301126 0.000000
28 36.439077 0.000000

0.5000000E+00 0.5000000E+00 0.4473684E+00 0.8333333E-02
1 -3.896097 1.000000
2 -1.203094 1.000000
3 4.195162 1.000000
4 4.385183 1.000000
5 7.374115 0.000000
6 8.948738 0.000000
7 9.148445 0.000000
8 13.469324 0.000000
9 15.240830 0.000000
10 16.197925 0.000000
11 16.901623 0.000000
12 16.978229 0.000000
13 17.585541 0.000000
14 18.811427 0.000000
15 24.562462 0.000000
16 25.701832 0.000000
17 26.410409 0.000000
18 27.147704 0.000000
19 27.399903 0.000000
20 27.943132 0.000000
21 31.191594 0.000000
22 31.419890 0.000000
23 31.577710 0.000000
24 33.108994 0.000000
25 33.266324 0.000000
26 34.016045 0.000000
27 36.722410 0.000000
28 36.980955 0.000000

0.5000000E+00 0.5000000E+00 0.4736842E+00 0.8333333E-02
1 -3.907231 1.000000
2 -1.233257 1.000000
3 4.386316 1.000000
4 4.438973 1.000000
5 7.188759 0.000000
6 8.988917 0.000000
7 9.042246 0.000000
8 13.380799 0.000000
9 15.832452 0.000000
10 16.219543 0.000000
11 16.879924 0.000000
12 16.922850 0.000000
13 17.211063 0.000000
14 18.490046 0.000000
15 24.803941 0.000000
16 25.543664 0.000000
17 26.853995 0.000000
18 27.195251 0.000000
19 27.379039 0.000000
20 27.680009 0.000000
21 31.192802 0.000000
22 31.778384 0.000000
23 31.813652 0.000000
24 32.968673 0.000000
25 33.012351 0.000000
26 33.795233 0.000000
27 36.480618 0.000000
28 37.509813 0.000000

while I try step-size from 0.005 to 0.05, all the results are not right.
the result from other calculation: 0.26 and 0.29me
while one of results from emc is

+++++++++++++++++++++++
Effective mass calculator 1.51py
Stencil: 3
License: MIT
Developed by: Alexandr Fonari and Chris Sutton
Started at: 2017-11-17 16:03

Contents of the input_file_G file:

0.4210526 0.4210526 0.0000000
0.02
5
V
0.000000000 2.732854000 2.732854000
2.732854000 0.000000000 2.732854000
2.732854000 2.732854000 0.000000000

==========

Successfully opened EIGENVAL, preparing to parse it...

-> fd_effmass_st3: Effective mass tensor:

 6.27586577      9.24066340      6.54606517
 9.24066340     -2.77935136      2.64544601
 6.54606517      2.64544601    -34.02472892

Principle effective masses and directions:

Effective mass (0): -0.028
Original eigenvectors: -0.14770 -0.03865 0.98828
Normal fractional coordinates: -0.93418 -0.74852 1.00000

Effective mass (1): -0.118
Original eigenvectors: -0.51604 0.85545 -0.04366
Normal fractional coordinates: -0.93829 1.00000 -0.27069

Effective mass (2): 0.077
Original eigenvectors: 0.84373 0.51644 0.14630
Normal fractional coordinates: -0.14911 0.39015 1.00000
+++++++++++++++++++++++++++++++=

I have some problems:
(1) the basis in input file is from the optimized structure or initial structure?

(2) for different systems, what's the value of stepsize is better?

(3) What's the relationship between "Original eigenvectors" and "reciprocal lattice vectors" from OUTCAR?
Thanks a lot!

effective mass calculation using emc

Hello, I found this while calculating the effective mass using emc for my system. I have done the nscf calculation using the VASP and got the EIGENVAL file aslo.

"Was expecting k point on the line 0 (3 floats), didn't get it, exiting..."

Here is my input file.
0.000 0.000 0.000
0.01
9
V
3.728230000 0.000000000 0.000000000
-1.864115000 3.228647180 0.000000000
0.000000000 0.000000000 20.000000000

Please help me out with this, is this error due to the first line? K points 0.000 0.000 0.000. If it is then what value should I put here.

Hint on Eq.(7) in the paper

Hi Alexandr,

Thank you for creating this project. I was reading Paper-03-18-2013 about the theory, implementation and tests.

For the numerical differentiation, I managed to find Eq.(6) for the second-order derivative w.r.t. x in the Abramowitz and Stegun's book (1972, p884, 25.3.24), but failed for the mixed one, i.e. Eq.(7). Could you give some hint on its source?

Thanks!

Cheers
Minye

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