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(1) Computer Software for Band Calculations based on First-principles Pseudo-potential Method
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June.20,2005 |
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This software was upgraded to the version 4.00. |
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Format and filenames of the standard output have been changed. |
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Job status information is outputted in a file. |
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Calculations of layer density of states, atomic local density of states,and partial charge density are now available. |
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An example of calculating elastic constants is now included in tutorial manual. |
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Makefile for HITACHI SR11000 Series Super Technical Server is now included. |
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Makefile for GNU Fortran compiler (G95) is now included. |
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June 30, 2004 |
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Vibrational analysis is now available. |
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STM-image simulation is now available. |
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User's manual, tutorial manual, and tools manual have been revised. |
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Dec. 25, 2003 |
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Makefiles are modified. The makefiles which we cannot check their performance in our hardware environment are deleted. |
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Modified subspace_rotation. Input for subspace_rotation is changed (Please consult the manual). |
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Oct. 15, 2003 |
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The bug that multi-cpu calculations with GNCPP2-type pseudopotentials fail is fixed. |
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Mar.26,2005 |
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CIAO has been updated to ver. 2.16. |
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June 30, 2004 |
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User's manual has been revised. |
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May 10, 2004 |
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Partial core energy has been modified. |
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Defaults for input keywords 'sw_...' have been changed. |
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CIAOPP which is a general potential data can be output now. |
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New tool 'makefig_ciaopp.pl' for displaying CIAOPP is now included. |
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Fixed bug in polynomial type local potential. |
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Dec. 5, 2003 |
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Fixed Qps bug in GNCPP and GNCPP2 output. |
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Fixed bug in solving spin states from the generated PP. |
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Core-repair coefficients for dipole moments can be calculated. |
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Optionally, all-electron wave function, core charge and core-repair coefficients are output to the GNCPP2 pseudopotential file. |
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Oct. 15, 2003 |
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Reasults output of the ghost-state analysis is modified.
README file is modified. |
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June 30, 2004 |
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Pseudopotential data have been added:
Be/K/Ca/Fe/Ni/Rb/Sr/Cs/W/Pt/Au/Pb |
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May 10, 2004 |
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Pseudopotential data have been fully revised. |
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Quality of the generated pseudopotential is described now. |
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The new pseudopotential data:
H/Li/B/C/N/O/F/Na/Mg/Al/Si/P/S/Cl/Cu/Zn/Ga/Ge/As/Se/
Br/Ag/Cd/In/Sn/Sb/Te/I |
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(2) Computer Software for Full-potential All-electron Band Calculations
(3) Computer Software for Tight-binding Model
(4) Computer Software for Transport-property Analysis
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June.20,2005 |
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ASCOT has been released. |
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(5) Integrated GUI Program
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June.20,2005 |
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CHASE-3PT has been released. |
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(6) Computer Software for Dielectric Property Analysis based on First-principles Pseudo-potential Method
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June.20,2005 |
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UVSOR ver. 1.00 has been released. |
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(7) Computer Software for Hybrid Simulation
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June.20,2005 |
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CAMUS-FSIS_v1.0 has been released. |
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