mstsuite / must Goto Github PK

Multiple Scattering Theory code for first principles calculations

License: BSD 3-Clause "New" or "Revised" License

C++ 8.64% Makefile 0.54% Fortran 58.84% Cuda 5.28% C 4.64% Shell 0.24% Python 0.25% Roff 20.95% TeX 0.21% CSS 0.08% Perl 0.02% HTML 0.01% JavaScript 0.12% Lua 0.01% CMake 0.17% Dockerfile 0.03%

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document properties that can be calculated

There's not much discussion of what properties can be calculated. Is it true that the only available energetic is total energy and electronic structure, but not forces?

add topics

I suggest adding the topic electronic-structure and other topics you think appropriate in the About section.

How to generate new potential

Dear developer,

I want to do some calculations which containing Sn, and I found there is no Sn potential in the potentials folder. How to generate the potential for Sn.

I know the newa and newss are used to produce the potential, but I'm not quite clear with some settings in the input file.

How to set the mixing parameter?
If the structure is not bcc and not fcc, how to set the crystal type?

Thank you very much.

Error occured during mst2 run: forrtl: severe (174): SIGSEGV, segmentation fault occurred

I just compile MuST code by running the two commands:
(1) make linux-intel-nogpu
(2) make install
Note:
(1) No changes in "MuST-1.8.3.6/architecture/linux-intel-nogpu"
(2) parallel studio xe 2018.4.057 is used.

An Error occured during mst2 run. I am runing the example located at MuST/Tutorials/CuZn/B2. Here are the details.
== Beigin ==

$ mpirun -np 2 ~/softwares/MuST-1.8.3.6/bin/mst2 < i_new 
  
             ********************************************************
             *                                                      *
             *              Fortran 90 Interface Module             *
             *                                                      *
             *                         For                          *
             *                                                      *
             *              MPI Message Passing Library             *
             *                                                      *
             *                   Version No. 2.0k                   *
             *                                                      *
             ********************************************************
  
 CHARACTER_BYTES =            1
 INTEGER_BYTES   =            4
 REAL_BYTES      =            8
 COMPLEX_BYTES   =           16
 ADDRESS_BYTES   =            8
  
 Number of Procs =            2
  
Execution starts at 12:45:34, 11-28-2022 on     2 nodes
#-------------------------------------------------------------------------------
#
#
#           ********************************************************
#           *                                                      *
#           *    Full-Potential Multiple Scattering Theory Based   *
#           *                                                      *
#           *  Ab Initio Electronic Structure Calculation Package  *
#           *                                                      *
#           ********************************************************
#
#
#   username                 : guoqilin
#   system name              : slurm-login-2
#   code compiled            : Monday, November 28 2022 10:22:54
#   MuST source code version : Develop
#-------------------------------------------------------------------------------

 The Position Data File: ./position.dat

 The Position Data is read successfully!


================================================================================

 The lattice system is: Cubic       

********************************
* Output from SPACEGRP         *
********************************

The point group of the crystal is the full cubic        group
Space group is symmorphic
--------------------------------------------------------------------------------

********************************
* Output from CHECKSYMM        *
********************************

Symmetry is correct
--------------------------------------------------------------------------------

********************************
* Output from SPACEGRP         *
********************************

The point group of the crystal is the full cubic        group
Space group is symmorphic
--------------------------------------------------------------------------------

********************************
* Output from SPKPT            *
********************************

Timing in setting up wvkl:     0     0.10800
Wavevector mesh contains    1728 points
--------------------------------------------------------------------------------

================================================================================

            *********************************************
            *     Output from createParallelization     *
            *            in ProcMappingModule           *
            *********************************************

The number of processors in each box :    2
The number of repeats along k-dimen. :    1
The number of repeats along e-dimen. :    1
Dimension of the box (to be repeated to produce processor grid):    2  X    1  X    1
Dimension of processors :    2  X    1  X    1
Proc Grid Dimension:      3
Total Number of Procs:    2
Proc Grid Size in Each Dimension: (  2,  1,  1)
MyPE =     0 is at (  0,  0,  0)
MyPE =     1 is at (  1,  0,  0)
MyPE =     0, NumEs, NumEsPerBox =    30   30
MyPE =     1, NumEs, NumEsPerBox =    30   30
MyPE =     1, NumKs, NumKsPerBox =    56   56
MyPE =     1, K index =     1    2    3    4    5    6    7    8    9   10   11   12   13   14   15   16, ...,...
Energy point index =     1    2    3    4    5    6    7    8    9   10   11   12   13   14   15   16   17   18   19   20, ...
Process in E-group =     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0, ...
MyPE =     0, NumKs, NumKsPerBox =    56   56
MyPE =     0, K index =     1    2    3    4    5    6    7    8    9   10   11   12   13   14   15   16, ...,...
IBZ K point index  =     1    2    3    4    5    6    7    8    9   10   11   12   13   14   15   16   17   18   19   20, ...,...
Process in K-group =     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0    0, ...,...

================================================================================

The number of processes that write output data:      1
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
libifcore.so.5     00007F57F9FAE9AC  for__signal_handl     Unknown  Unknown
libpthread-2.17.s  00007F57F8908630  Unknown               Unknown  Unknown
mst2               0000000000726DE0  Unknown               Unknown  Unknown
mst2               000000000040E883  Unknown               Unknown  Unknown
mst2               000000000040925E  Unknown               Unknown  Unknown
libc-2.17.so       00007F57F824B555  __libc_start_main     Unknown  Unknown
mst2               0000000000409169  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
libifcore.so.5     00007FC890D4C9AC  for__signal_handl     Unknown  Unknown
libpthread-2.17.s  00007FC88F6A6630  Unknown               Unknown  Unknown
mst2               0000000000726DE0  Unknown               Unknown  Unknown
mst2               000000000040E883  Unknown               Unknown  Unknown
mst2               000000000040925E  Unknown               Unknown  Unknown
libc-2.17.so       00007FC88EFE9555  __libc_start_main     Unknown  Unknown
mst2               0000000000409169  Unknown               Unknown  Unknown

== End ==

About scf error: rho0(ir) < 0

Hello, developers,

I'm trying to use the code to calculate the equation of state for a system. In some volume, it works fine, but in some volume, the scf error (rho0(ir)<0) occurred. How to fix this error?

The following is the last rows:

Charge Density :: Spherical Val Charge in IS   =    10.10566437837118
Charge Density :: Spherical Val Charge in VP   =     7.61140077508768
Charge Density :: Sph. DeepCore Charge in MT-Sphere =     9.99999994575232
Charge Density :: Sph. DeepCore Charge in WS-Sphere =     9.99999994575232
Charge Density :: Sph. DeepCore Charge in EX-Sphere =     9.99999994575232
Charge Density :: Sph. DeepCore Charge in Insc. Sph.=     9.99999994575232
Charge Density :: Sph. DeepCore Charge in VP        =     9.99999994575232
Charge Density :: Sph. SemiCore Charge in MT-Sphere =     7.99922668305437
Charge Density :: Sph. SemiCore Charge in WS-Sphere =     7.99999999540989
Charge Density :: Sph. SemiCore Charge in EX-Sphere =     7.99999999540989
Charge Density :: Sph. SemiCore Charge in Insc. Sph.=     7.99922668198491
Charge Density :: Sph. SemiCore Charge in VP        =     7.99969479201574
For id =     1, ir =   993, r(ir) =   2.38411532
ERROR: rho0(ir) < 0
VALUE:     -0.9781096D-04
STOP AT constructChargeDensity

The i_new file is generated by the ase_must.py, as follows:

================================================================================
                           Input Parameter Data File
================================================================================
                  * * *              * * *              * * *
================================================================================
                           System Related Parameters
================================================================================
No. Atoms in System (> 0)  ::  1
================================================================================
                  * * *              * * *              * * *
================================================================================
Default Potential Input File Name  ::  Cu_ss_pot Zn_ss_pot Sn_ss_pot Al_ss_pot
Default Potential Output File Name  ::  CuZnSnAl_mt_v
Default Potential Input File Form  ::  0
No. Iterations (> 0)  ::  100
Method of SCF Calculation  ::  3
Potential Type (>= 0)  ::  0
Exch-Corr. LDA Type (>= 0)  ::  0
Spin Index Param (>= 1)  ::  1
Kx, Ky, Kz Division (> 0)  ::  12, 12, 12
Mixing algorithm  ::  2
Mixing quantity type  ::  1
Symmetrize BZ Integration  ::  1

The position.dat is as follows:

1.0

0.         3.65246291 3.65246291
3.65246291 0.         3.65246291
3.65246291 3.65246291 0.

CPA  0. 0. 0.  Cu 0.7222537109795818  Zn 0.26683691213263494  Sn 0.010885418756503172  Al 2.3958131279963568e-05

Thank you very much.

fig

Must_workshop_Day1_slides_2022-upload.pdf

INTEL folder not found and C compiler cannot create executables

I cannot find INTEL folder in the source code of FFTW & LIBXC & P3DFFT. How to compile the INTEL folder?

thx

Can MuST handle structures more than cubic

Dear developer,

I'm trying to use MuST to calculate the elastic constants, which requires the energy or stress of deformed structures (not cubic).

All the samples and tutorials included in the package are cubic, even for Mg, Hf and Ti, whose stable structures are HCP.

Though the position.dat can handle any structure, I noticed that all the start potentials are FCC or BCC (1 for fcc and 2 for bcc in the input file of newss). If newss can generate potentials more than cubic, what the number is for other structure, e.g. bct.

Thank you very much.

Setting lattice type, documentation of settings?

Hi, I can't find any information on how to set the lattice type for an KKR CPA calculation.
In general is there any documentation for the input_files, except for the tutorial?

mst2 is interrupted in Tutorial CuZn/BCC, but B2 and Supercell work fine

I compiled MST/bin/mst2 (with arch/bolt_intel_O3) and no error warning was reported during compilation. Both B2 and Supercell of CuZn Tutorials can work. However, when the random alloy of the CuZn-BCC directory is calculated, the calculation is interrupted and an error occurs as:

mpirun -np 4 /home/zhouq/work/Must/MST/bin/mst2 <i_new > vout &
[1] 4777
[zhouq@y01]$ *** glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000d51fe50 ***
*** glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000dea26b0***
glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000d51fe50 ***
*** glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000dea26b0 ***
*** glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000dea26b0 ***
*** glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000d2f1e30 ***
*** glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000d2f1e30 ***
*** glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000ea75e50 ***
*** glibc detected *** /home/zhouq/work/Must/MST/bin/mst2: malloc(): memory corruption: 0x000000000ea75e50 ***

Also, the last lines of the o_n00000_CuZn file:

                         **********************
                         * Output from mufind *
                         **********************

At Old Fermi Energy
GLOBAL VP Int[n(e)] per Atom = 11.511893519396
GLOBAL (Val-Int[n(e)]) per Site = -0.011893519396
Fermi Energy DOS per Site = 3.613883712604
Specific Heat Coefficient per Site = 0.000000000477
Magnetic Susceptibility per Site = 0.000000000000
Num Valence Electrons per Atom = 11.500000000000

New Fermi energy = 0.638490358364
Change in Fermi energy = -0.003291063117

After mufind, the integrated DOS are:
id = 1, ia = 1, is = 1, MS+SS DOS_mt = 0.10334066D+02, MS+SS DOS_ws = 0.11176943D+02
id = 1, ia = 2, is = 1, MS+SS DOS_mt = 0.11008870D+02, MS+SS DOS_ws = 0.11823057D+02

Did I set the compilation options incorrectly?
thx

mstsuite / must Goto Github PK

must's People

Contributors

Stargazers

Watchers

Forkers

must's Issues

document properties that can be calculated

add topics

How to generate new potential

Error occured during mst2 run: forrtl: severe (174): SIGSEGV, segmentation fault occurred

About scf error: rho0(ir) < 0

fig

INTEL folder not found and C compiler cannot create executables

Can MuST handle structures more than cubic

Setting lattice type, documentation of settings?

mst2 is interrupted in Tutorial CuZn/BCC, but B2 and Supercell work fine

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