2023/7/17

Readme

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+>>>>>>>>>>>>  EXECUTABLE BINARY FILE  <<<<<<<<<<<<
+You can just use the binaries already compiled in the bin directory.
+
+>>>>>>>>>>>>>>>>>>>   INSTALL   <<<<<<<<<<<<<<<<<<
+The following installation environment is requried:
+1. MacOs or Linux system (Centos or Ubuntu)
+2. g++ version >= 4.7.0
+3. Reliance on fftw library http://www.fftw.org/install/windows.html (suggest version: 3.3.8.)
+
+>>>>>>>>>>>>>>>>   INSTALL FFTW   <<<<<<<<<<<<<<<<
+if your environment shows "can't find <fftw.h>", please try "module load fftw" or similar commands. (We suggest it)
+or you can try to use the fftw-x.x.x.tar.gz package in your own computer.
+
+>>>>>>>>>>>WITH ROOT AUTHORITY<<<<<<<<<<<
+(1) $tar -zxvf fftw-x.x.x.tar.gz
+(2) cd fftw-x.x.x
+(3) ./configure
+(4) make
+(5) sudo make install
+
+>>>>>>>>>>>WITHOUT ROOT AUTHORITY<<<<<<<<<<<
+(1) $tar -zxvf fftw-x.x.x.tar.gz
+(2) cd fftw-x.x.x
+(3) ./configure --prefix=''path'' //where you hope to install
+(4) make
+(5) make install
+if you compile fftw by this way, please modify makefile of VASPMATE here.
+!!
+FFTW_LIB=''path''/lib
+FFTW_INCLUDE=''path''/include
+!!
+
+>>>>>>>>>>>>>>>  INSTALL VASPMATE  <<<<<<<<<<<<<<<
+Please install this program as following steps:
+$make
+
+>>>>>>>>>>>  ADD ENVIRONMENT VARIABLE  <<<<<<<<<<<
+if you successfully cessfully compile the program, please set the environment variable as follow ways:
+(1) pwd Get the current path
+(2) echo 'export PATH=current path' >> ~/.bashrc
+(3) source ~/.bashrc
+or you can mv ./bin/VASPMATE /usr/bin (need root authority).
+
+>>>>>>>>>>>>>>>>>>   USING NOW   <<<<<<<<<<<<<<<<<
+Try to input command: VASPMATE 
+/*
+An efficient program for high - throughput first principles computations as partner of VASP code.
+Copyright[c] 2022 - 2023, Beihang University, by Zhaocheng Pan and Ruifeng Zhang
+Please send bugsand suggestions to [email protected]
+*/
+This indicates that you have finished VASPMATE installation successfully!
+
+>>>>>>>>>>>>>>>>   ADD POTCAR PATH  <<<<<<<<<<<<<<<
+The only external path setting that VASPMATE relies on is the pseudopotential storage location, 
+which corresponds to the command VASPMATE --pot. The POTCAR in the examples we offered are all 
+generated by this way. 
+!!!!
+Creates a file named .potpath in the ~/ directory and enters the path to the pseudopotential 
+library in the following format (case sensitive).
+PBE_PATH = ~/POTPBE54
+LDA_PATH = ~/POTPBE54
+GGA_PATH = ~/POTPBE54
+!!!
+More details refer to docs/VASPMATE-manual.docx.
+
+>>>>>>>>>>>>>>>  INSTALL SPaMD  <<<<<<<<<<<<<<<
+SPaMD can be downloaded at:
+https://github.com/zrfcms/SPaMD
+to get latest version.
+
+Hope you have a good experience with VASPMATE!

examples/Fe-fermisufer/fermisuf.sh

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+#Add your pbs script head here
+
+VASPMATE_DIR='' #The path for vaspmate eg. /usr/bin/
+VASP_RUN=''		#mpirun -np 4 vasp541
+
+for SYS_name in Fe
+do
+cp ./structure/${SYS_name}.vasp ./INPOS
+
+#>>> create POSCAR file
+cp INPOS POSCAR
+
+#--------------------------Relaxtion--------------------------
+#>>> create INCAR file using VASPMATE and the file incar_rlx and incar_stc are created
+${VASPMATE_DIR}/VASPMATE --i rlx
+#>>> HSE calculation
+#${VASPMATE_DIR}/VASPMATE --i hse stc
+cp incar_rlx INCAR
+#>>> correct parameters
+#${VASPMATE_DIR}/VASPMATE --i_replace ISPIN 2
+#${VASPMATE_DIR}/VASPMATE --i_replace ENCUT 400
+#>>> create KPOINTS file
+${VASPMATE_DIR}/VASPMATE --ka 4000
+cp NEWKPT KPOINTS
+#>>> create POSAR file
+cp INPOS POSCAR
+#>>> create POTCAR file
+${VASPMATE_DIR}/VASPMATE --pot -PBE
+eval $VASP_RUN >> log1.vasp 
+#--------------------------------------------------------------
+
+#------------------option(self-consistent)---------------------
+${VASPMATE_DIR}/VASPMATE --i VASPMATE --i stc
+cp CONTCAR INPOS
+cp incar_stc INCAR
+${VASPMATE_DIR}/VASPMATE --i_replace LCHARG T
+${VASPMATE_DIR}/VASPMATE --i_replace LORBIT 11
+#${VASPMATE_DIR}/VASPMATE --i_replace ISPIN 2
+#${VASPMATE_DIR}/VASPMATE --i_replace ICHARG 2
+${VASPMATE_DIR}/VASPMATE --fskm 64 64 64
+#${VASPMATE_DIR}/VASPMATE --fska 8000
+#${VASPMATE_DIR}/VASPMATE --fskv 0.05
+cp FERMIKPT KPOINTS
+cp INPOS POSCAR
+eval $VASP_RUN >> log2.vasp 
+#--------------------------------------------------------------
+
+${VASPMATE_DIR}/VASPMATE --fsxd
+${VASPMATE_DIR}/VASPMATE --fs
+#${VASPMATE_DIR}/VASPMATE --fs -b 1 2 -o 1 s
+done
+#rm POSCAR KPOINTS* INCAR* POTCAR
+#rm CHG* CONTCAR DOSCAR OSZICAR OUTCAR EIGENVAL PCDAT WAVECAR XDATCAR IBZKPT vasprun.xml
+#END

examples/Fe-fermisufer/result/CONTCAR

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+Fe2                                     
+   1.00000000000000     
+    -1.3783819719943673    1.3783819719943673    1.3783819719943673
+     1.3783819719943673   -1.3783819719943673    1.3783819719943673
+     1.3783819719943673    1.3783819719943673   -1.3783819719943673
+   Fe
+     1
+Direct
+  0.0000000000000000  0.0000000000000000  0.0000000000000000
+
+  0.00000000E+00  0.00000000E+00  0.00000000E+00