MIXing coefficients for ALCHemical potentials  [SOLVED]

structure determination,...

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new_986
Posts: 77
Joined: Wed Aug 04, 2010 9:27 pm

MIXing coefficients for ALCHemical potentials  [SOLVED]

Post by new_986 » Tue Feb 18, 2020 9:17 am

Dear all
I want to study the effect to doping Sn into CsPbCl3, here is my input

# DATASET configuration
ndtset 1
# Atomic Structure
#-----------------
acell 5 5 5 Angstr
natom 5
ntypat 3
typat 1 2 2 2 3
rprim 1 0 0
0 1 0
0 0 1
xred 0.0 0.0 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.5 0.0
0.5 0.5 0.5



prtcif 1
prtgeo 1
npsp 4
algalch 1
ntypalch 1

znucl 55 17 82 50
npspalch 1
mixalch 0.8 0.2
#ntyppure 2
#mixalch2 0.35 0.65
#mixalch3 0.45 0.55
#mixalch4 0.55 0.45
#mixalch5 0.65 0.35
#mixalch6 0.75 0.25
# Structure Optimization
#-----------------------


dilatmx 1.15
optcell 2
ionmov 2
ntime 100
tolmxf 5.0d-12

# Other Variables
#----------------
ecut 50
ecutsm 0.5
diemac 1.0d0
diemix 0.5d0
kptopt 1
#kpt 3*0.25
nband 40
ngkpt 6 6 6
#nline 4
nstep 200
nsym 0
occopt 1



toldff 1.0d-6
wtk 1


chkprim 0
#spgroup 139
#strprecon 0.1
#random_atpos 1
#brvltt 0

But the stops and gives me the following error


--- !ERROR
src_file: chkvars.F90
src_line: 403
mpi_rank: 12
message: |
Found the token NPSPALCH in the input file.
This name is not one of the registered input variable names (see https://www.abinit.org/doc).
Action: check your input file. You likely mistyped the input variable.
...

the input npspalch is in the abinit input variables page but still does not work
for information I am using abinit 8.6.3
Thanks

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jbeuken
Posts: 348
Joined: Tue Aug 18, 2009 9:24 pm
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Re: MIXing coefficients for ALCHemical potentials

Post by jbeuken » Tue Feb 18, 2020 9:23 pm

Found the token NPSPALCH in the input file.
This name is not one of the registered input variable names (see https://www.abinit.org/doc).
Action: check your input file. You likely mistyped the input variable.
for abinit version less that 8.10.x, go in this page :
https://www.abinit.org/packages

and select the right doc depending on the abinit version : for variables of v8.6 , it is here

A+

jmb
------
Jean-Michel Beuken
Computer Scientist

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new_986
Posts: 77
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Re: MIXing coefficients for ALCHemical potentials

Post by new_986 » Sun Feb 23, 2020 10:29 am

Dear Jmb
Thanks for the reply
I have checked the right version inputs and it is same but still the computer stops after a couple times of optimization
Regards

Nawzad

ebousquet
Posts: 447
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: MIXing coefficients for ALCHemical potentials

Post by ebousquet » Sun Feb 23, 2020 9:17 pm

Dear Nawzad,
OK, but now it runs then. What is your error message? Sounds like more a convergence problem or something else more classical?
Regarding doing alchemical, be carreful if you look at the electronic structure, it might not give a good result, see for example:
https://journals.aps.org/prb/abstract/1 ... .97.174108
Best wishes,
Eric

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new_986
Posts: 77
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Re: MIXing coefficients for ALCHemical potentials

Post by new_986 » Mon Feb 24, 2020 8:28 am

Dear Eric
Thanks for the reply
the error message is the following


--- !ERROR
src_file: chkvars.F90
src_line: 403
mpi_rank: 13
message: |
Found the token NPSPALCH in the input file.
This name is not one of the registered input variable names (see https://www.abinit.org/doc).
Action: check your input file. You likely mistyped the input variable.

Regards

ebousquet
Posts: 447
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: MIXing coefficients for ALCHemical potentials

Post by ebousquet » Mon Feb 24, 2020 11:15 pm

Dear Nawzad,
To me it is not possible that the program runs a few relaxation steps without complaining about the input file and stops about a wrong input variable after passing the initial input variables test...
Could you send your output file and eventually the log file?
Thanks,
Eric

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gmatteo
Posts: 277
Joined: Sun Aug 16, 2009 5:40 pm

Re: MIXing coefficients for ALCHemical potentials

Post by gmatteo » Tue Feb 25, 2020 3:20 am

The code stops at the level of the parser hence it does not enter the SCF cycle.
As mentioned in the error message:
Found the token NPSPALCH in the input file.
This name is not one of the registered input variable names (see https://www.abinit.org/doc).
NPSPALCH is an internal variable (the name starts with %)
that is computed by the code using ntypat and ntypalch thus it's not possible to specify npspalch in the input file.

See examples at: https://docs.abinit.org/variables/gstate/#mixalch

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new_986
Posts: 77
Joined: Wed Aug 04, 2010 9:27 pm

Re: MIXing coefficients for ALCHemical potentials

Post by new_986 » Tue Feb 25, 2020 9:16 am

ebousquet wrote:
Mon Feb 24, 2020 11:15 pm
Dear Nawzad,
To me it is not possible that the program runs a few relaxation steps without complaining about the input file and stops about a wrong input variable after passing the initial input variables test...
Could you send your output file and eventually the log file?
Thanks,
Eric
Dear Eric
You are right, it does not go any step of optimization with npspalch, I was confused

Thanks a lot


The following is log's content


ABINIT 8.6.3

Give name for formatted input file:
t79.in
Give name for formatted output file:
t79.out
Give root name for generic input files:
tbase1_xi
Give root name for generic output files:
tbase1_xo
Give root name for generic temporary files:
tbase1_x

.Version 8.6.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu5.4 computer)

.Copyright (C) 1998-2017 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .

.Starting date : Mon 24 Feb 2020.
- ( at 10h25 )

- The starting date is more than 2 years after the initial release
- of this version of ABINIT, namely Dec 2017.
- Note that the use beyond 3 years after the release will not be supported.
- Action: please, switch to a more recent version of ABINIT.


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 8.6.3
Build target : x86_64_linux_gnu5.4
Build date : 20190527

=== Compiler Suite ===
C compiler : gnu5.4
C++ compiler : gnu5.4
Fortran compiler : gnu5.4
CFLAGS : -g -O2 -mtune=native -march=native
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon

=== Multicore ===
Parallel build : yes
Parallel I/O : yes
openMP support : no
GPU support : no

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback+atompaw-fallback
FFT flavor : fftw3
LINALG flavor : atlas
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none

=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : no

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -mtune=native -march=native


Optimizations for 20_datashare:
-O0


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_GNU CXX_GNU FC_GNU

HAVE_ATOMPAW HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC

HAVE_FC_BACKTRACE HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE

HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT

HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV

HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_INT_QUAD HAVE_FC_IOMSG

HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES

HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED

HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FFT

HAVE_FFT_FFTW3 HAVE_FFT_MPI HAVE_FFT_SERIAL

HAVE_FORTRAN2003 HAVE_LIBPAW_ABINIT HAVE_LIBTETRA_ABINIT

HAVE_LIBXC HAVE_LINALG HAVE_LINALG_SERIAL

HAVE_MPI HAVE_MPI2 HAVE_MPI_IALLREDUCE

HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_INTEGER16

HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_OS_LINUX

HAVE_TIMER_ABINIT USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> t79.in
- output file -> t79.out
- root for input files -> tbase1_xi
- root for output files -> tbase1_xo

-instrng: 90 lines of input have been read from file t79.in


Please give name of formatted atomic psp file
iofn2 : for atom type 1, psp file is Cs.psp8

Please give name of formatted atomic psp file
iofn2 : for atom type 2, psp file is Cl.psp8

Please give name of formatted atomic psp file
iofn2 : for atom type 3, psp file is Pb.psp8

Please give name of formatted atomic psp file
iofn2 : for atom type 4, psp file is Sn.psp8
read the values zionpsp= 9.0 , pspcod= 8 , lmax= 3
read the values zionpsp= 7.0 , pspcod= 8 , lmax= 2
read the values zionpsp= 14.0 , pspcod= 8 , lmax= 2
read the values zionpsp= 14.0 , pspcod= 8 , lmax= 2

inpspheads: deduce mpsang = 4, n1xccc = 2501.
invars1 : treat image number: 1

symlatt : the Bravais lattice is cP (primitive cubic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
symfind : exit, nsym=48
symrel matrices, symafm and tnons are :
1 1 0 0 0 1 0 0 0 1 1 0.0000 0.0000 0.0000
2 -1 0 0 0 -1 0 0 0 -1 1 0.0000 0.0000 0.0000
3 -1 0 0 0 1 0 0 0 -1 1 0.0000 0.0000 0.0000
4 1 0 0 0 -1 0 0 0 1 1 0.0000 0.0000 0.0000
5 -1 0 0 0 -1 0 0 0 1 1 0.0000 0.0000 0.0000
6 1 0 0 0 1 0 0 0 -1 1 0.0000 0.0000 0.0000
7 1 0 0 0 -1 0 0 0 -1 1 0.0000 0.0000 0.0000
8 -1 0 0 0 1 0 0 0 1 1 0.0000 0.0000 0.0000
9 0 1 0 1 0 0 0 0 1 1 0.0000 0.0000 0.0000
10 0 -1 0 -1 0 0 0 0 -1 1 0.0000 0.0000 0.0000
11 0 -1 0 1 0 0 0 0 -1 1 0.0000 0.0000 0.0000
12 0 1 0 -1 0 0 0 0 1 1 0.0000 0.0000 0.0000
13 0 -1 0 -1 0 0 0 0 1 1 0.0000 0.0000 0.0000
14 0 1 0 1 0 0 0 0 -1 1 0.0000 0.0000 0.0000
15 0 1 0 -1 0 0 0 0 -1 1 0.0000 0.0000 0.0000
16 0 -1 0 1 0 0 0 0 1 1 0.0000 0.0000 0.0000
17 0 0 1 1 0 0 0 1 0 1 0.0000 0.0000 0.0000
18 0 0 -1 -1 0 0 0 -1 0 1 0.0000 0.0000 0.0000
19 0 0 -1 1 0 0 0 -1 0 1 0.0000 0.0000 0.0000
20 0 0 1 -1 0 0 0 1 0 1 0.0000 0.0000 0.0000
21 0 0 -1 -1 0 0 0 1 0 1 0.0000 0.0000 0.0000
22 0 0 1 1 0 0 0 -1 0 1 0.0000 0.0000 0.0000
23 0 0 1 -1 0 0 0 -1 0 1 0.0000 0.0000 0.0000
24 0 0 -1 1 0 0 0 1 0 1 0.0000 0.0000 0.0000
25 1 0 0 0 0 1 0 1 0 1 0.0000 0.0000 0.0000
26 -1 0 0 0 0 -1 0 -1 0 1 0.0000 0.0000 0.0000
27 -1 0 0 0 0 1 0 -1 0 1 0.0000 0.0000 0.0000
28 1 0 0 0 0 -1 0 1 0 1 0.0000 0.0000 0.0000
29 -1 0 0 0 0 -1 0 1 0 1 0.0000 0.0000 0.0000
30 1 0 0 0 0 1 0 -1 0 1 0.0000 0.0000 0.0000
31 1 0 0 0 0 -1 0 -1 0 1 0.0000 0.0000 0.0000
32 -1 0 0 0 0 1 0 1 0 1 0.0000 0.0000 0.0000
33 0 1 0 0 0 1 1 0 0 1 0.0000 0.0000 0.0000
34 0 -1 0 0 0 -1 -1 0 0 1 0.0000 0.0000 0.0000
35 0 -1 0 0 0 1 -1 0 0 1 0.0000 0.0000 0.0000
36 0 1 0 0 0 -1 1 0 0 1 0.0000 0.0000 0.0000
37 0 -1 0 0 0 -1 1 0 0 1 0.0000 0.0000 0.0000
38 0 1 0 0 0 1 -1 0 0 1 0.0000 0.0000 0.0000
39 0 1 0 0 0 -1 -1 0 0 1 0.0000 0.0000 0.0000
40 0 -1 0 0 0 1 1 0 0 1 0.0000 0.0000 0.0000
41 0 0 1 0 1 0 1 0 0 1 0.0000 0.0000 0.0000
42 0 0 -1 0 -1 0 -1 0 0 1 0.0000 0.0000 0.0000
43 0 0 -1 0 1 0 -1 0 0 1 0.0000 0.0000 0.0000
44 0 0 1 0 -1 0 1 0 0 1 0.0000 0.0000 0.0000
45 0 0 -1 0 -1 0 1 0 0 1 0.0000 0.0000 0.0000
46 0 0 1 0 1 0 -1 0 0 1 0.0000 0.0000 0.0000
47 0 0 1 0 -1 0 -1 0 0 1 0.0000 0.0000 0.0000
48 0 0 -1 0 1 0 1 0 0 1 0.0000 0.0000 0.0000

symlatt : the Bravais lattice is cP (primitive cubic)

symlatt : the Bravais lattice is cP (primitive cubic)
symspgr : spgroup= 221 Pm -3 m (=Oh^1)
symspgr : optical characteristics = isotropic
ingeo : angdeg(1:3)= 90.00000000 90.00000000 90.00000000
chkneu : initialized the occupation numbers for occopt= 1, spin-unpolarized or antiferromagnetic case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
npfft, npband, npspinor and npkpt: 1 1 1 32

--- !WARNING
src_file: distrb2.F90
src_line: 107
message: |
nproc_kpt=32 >= nkpt=1* nsppol=1
The number of processors is larger than nkpt*nsppol. This is a waste.
...

mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt
mpi_setup: With nkpt_me=1 and mkmem = 1, ground state wf handled in core.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
mpi_setup: With nkpt_me=1 and mkqmem = 1, ground state wf handled in core.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
mpi_setup: With nkpt_me=1 and mk1mem = 1, ground state wf handled in core.

--- !WARNING
src_file: mpi_setup.F90
src_line: 659
message: |
Your number of spins*k-points (=1) will not distribute correctly
with the current number of processors (=32).
You will leave some empty.
YOU ARE STRONGLY ADVICED TO ACTIVATE AUTOMATIC PARALLELIZATION!
PUT "AUTOPARAL=1" IN THE INPUT FILE.
...

For input ecut= 7.812500E+01 best grid ngfft= 80 80 80
max ecut= 8.844066E+01

==== FFT mesh ====
FFT mesh divisions ........................ 80 80 80
Augmented FFT divisions ................... 81 81 80
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 27868

DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)

getdim_nloc : deduce lmnmax = 36, lnmax = 12,
lmnmaxso= 36, lnmaxso= 12.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 12
lnmax = 12 mgfft = 80 mpssoang = 4 mqgrid = 3760
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 2
- mband = 60 mffmem = 1 mkmem = 1
mpw = 27868 nfft = 512000 nkpt = 1
================================================================================
P This job should need less than 193.029 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 25.516 Mbytes ; DEN or POT disk file : 3.908 Mbytes.
================================================================================

Biggest array : f_fftgr(disk), with 62.5020 MBytes.
memana : allocated an array of 62.502 Mbytes, for testing purposes.
memana: allocated 193.029Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 9.4486306644E+00 9.4486306644E+00 9.4486306644E+00 Bohr
amu 1.32905430E+02 3.54527000E+01 1.89502000E+02
chksymbreak 0
diemac 1.00000000E+00
diemix 5.00000000E-01
dilatmx 1.25000000E+00
ecut 5.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 312
ionmov 2
ixc 11
jdtset 1
kpt 2.50000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 2 0 0 0 1 0 0 0 1
kptrlen 9.44863066E+00
mixalch 8.00000000E-01 2.00000000E-01
P mkmem 1
natom 5
nband 60
ndtset 1
ngfft 80 80 80
nkpt 1
npsp 4
nstep 200
nsym 48
ntime 100
ntypalch 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optcell 2
prtcif 1
prtgeo 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolmxf 5.00000000E-06
tolvrs 1.00000000E-15
tsmear 2.00000000E-02 Hartree
typat 1 3 3 3 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E+00 0.0000000000E+00 2.5000000000E+00
0.0000000000E+00 2.5000000000E+00 2.5000000000E+00
2.5000000000E+00 2.5000000000E+00 0.0000000000E+00
2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.7243153322E+00 0.0000000000E+00 4.7243153322E+00
0.0000000000E+00 4.7243153322E+00 4.7243153322E+00
4.7243153322E+00 4.7243153322E+00 0.0000000000E+00
4.7243153322E+00 4.7243153322E+00 4.7243153322E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
ziontypat 9.00000000E+00 7.00000000E+00 1.40000000E+01
znucl 55.00000 17.00000 82.00000 50.00000

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

chkinp: Checking input parameters for consistency, jdtset= 1.

--- !ERROR
src_file: chkvars.F90
src_line: 403
mpi_rank: 0
message: |
Found the token NPSPALCH in the input file.
This name is not one of the registered input variable names (see https://www.abinit.org/doc).
Action: check your input file. You likely mistyped the input variable.
...


leave_new: decision taken to exit ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 14.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
[nawzad-Precision-Tower-7910:03668] 27 more processes have sent help message help-mpi-api.txt / mpi-abort
[nawzad-Precision-Tower-7910:03668] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Last edited by new_986 on Tue Feb 25, 2020 9:19 am, edited 1 time in total.

User avatar
new_986
Posts: 77
Joined: Wed Aug 04, 2010 9:27 pm

Re: MIXing coefficients for ALCHemical potentials

Post by new_986 » Tue Feb 25, 2020 9:19 am

gmatteo wrote:
Tue Feb 25, 2020 3:20 am
The code stops at the level of the parser hence it does not enter the SCF cycle.
As mentioned in the error message:
Found the token NPSPALCH in the input file.
This name is not one of the registered input variable names (see https://www.abinit.org/doc).
NPSPALCH is an internal variable (the name starts with %)
that is computed by the code using ntypat and ntypalch thus it's not possible to specify npspalch in the input file.

See examples at: https://docs.abinit.org/variables/gstate/#mixalch
Dear gmatteo
You are right the, I have added % and it runs

Thanks a lot

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