第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*STATE-Senri [#w5bfce16]
Simulation Tool for Atom TEchnology
// Thank you for visiting us. Access Number (today/total)...
#contents
**Compiling STATE [#ua91ef8a]
To compile STATE, LAPACK and FFTW3 are required in additi...
-[[5.6.3>計算コードの使い方/STATE/コンパイル/5.6.3_en]]
-[[5.6.5>計算コードの使い方/STATE/コンパイル/5.6.5_en]]
-[[5.6.5>計算コードの使い方/STATE/コンパイル/5.6.6_en]] (...
**Running STATE [#vda66d8c]
- First, copy or download a set of pseudopotentials (i.e....
/home/hamada/STATE/src/STATE_5.6.1
and pseudopotentia directory,
/home/hamada/STATE/gncpp
Let us assume pot_C_pbe1 and pot_O_pbe1 are the pseudopot...
ln -s /home/hamada/STATE/src/STATE_5.6.1/STATE
and
ln -s /home/hamada/STATE/gncpp/pot_C_pbe1 fort.37
ln -s /home/hamada/STATE/gncpp/pot_O_pbe1 fort.38
Set the source and pseudopotential directories according ...
Then execute
mpirun -np 2 STATE < nfinp_1 > nfout_1
where "nfinp_1" and "nfout_1" are the input and output fi...
**Pseudopotential [#q189f5fd]
Pseudopotentials are located in "gncpp" directory.
Information can be found in the header of the pseudopoten...
- Example: pot_Pt_pbe1 or Pt_pbe1/#vnew.data
78 10 1 1 : natomn, ival, iloc, itpcc
ggapbe : name
-- natomn: Atomic number
-- ival: Number of valence electrons
-- iloc: Angular momentum (+1) for the local pseudopotent...
-- itpcc: Partial core correction (itpcc=1: yes、itpcc=0:...
**Examples [#m6ef828f]
- [[STATE example>計算コードの使い方/STATE_example_en]]
**Utilities [#pf637d13]
To be added
終了行:
*STATE-Senri [#w5bfce16]
Simulation Tool for Atom TEchnology
// Thank you for visiting us. Access Number (today/total)...
#contents
**Compiling STATE [#ua91ef8a]
To compile STATE, LAPACK and FFTW3 are required in additi...
-[[5.6.3>計算コードの使い方/STATE/コンパイル/5.6.3_en]]
-[[5.6.5>計算コードの使い方/STATE/コンパイル/5.6.5_en]]
-[[5.6.5>計算コードの使い方/STATE/コンパイル/5.6.6_en]] (...
**Running STATE [#vda66d8c]
- First, copy or download a set of pseudopotentials (i.e....
/home/hamada/STATE/src/STATE_5.6.1
and pseudopotentia directory,
/home/hamada/STATE/gncpp
Let us assume pot_C_pbe1 and pot_O_pbe1 are the pseudopot...
ln -s /home/hamada/STATE/src/STATE_5.6.1/STATE
and
ln -s /home/hamada/STATE/gncpp/pot_C_pbe1 fort.37
ln -s /home/hamada/STATE/gncpp/pot_O_pbe1 fort.38
Set the source and pseudopotential directories according ...
Then execute
mpirun -np 2 STATE < nfinp_1 > nfout_1
where "nfinp_1" and "nfout_1" are the input and output fi...
**Pseudopotential [#q189f5fd]
Pseudopotentials are located in "gncpp" directory.
Information can be found in the header of the pseudopoten...
- Example: pot_Pt_pbe1 or Pt_pbe1/#vnew.data
78 10 1 1 : natomn, ival, iloc, itpcc
ggapbe : name
-- natomn: Atomic number
-- ival: Number of valence electrons
-- iloc: Angular momentum (+1) for the local pseudopotent...
-- itpcc: Partial core correction (itpcc=1: yes、itpcc=0:...
**Examples [#m6ef828f]
- [[STATE example>計算コードの使い方/STATE_example_en]]
**Utilities [#pf637d13]
To be added
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