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souledge

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case $ibrav  in

0)   echo "You should know about the symmetry of a system you study"
     exit ;;
1)   cp $QHA_DIR/tetrahedra/ttrinp_sc ./ttrinp  ;;
2)   cp $QHA_DIR/tetrahedra/ttrinp_fcc ./ttrinp ;;
3)   cp $QHA_DIR/tetrahedra/ttrinp_bcc ./ttrinp ;;
4)   c2a1=`head -1 $FC_file | cut -c 36-44`
     c2a=`echo "scale=8;$c2a1/2" | bc -l`
     sed 's/X/'$c2a'/g' $QHA_DIR/tetrahedra/ttrinp_hcp > ./ttrinp ;;
5)   echo "Trigonal R: not implemented yet"
     exit ;;
6)   c2a1=`head -1 $FC_file | cut -c 36-44`
     c2a=`echo "scale=8;$c2a1/2" | bc -l`
     echo $c2a
     sed 's/X/'$c2a'/g' $QHA_DIR/tetrahedra/ttrinp_stetra > ./ttrinp ;;
7)   echo "Running script instruction:"
     echo "See instructions in $QHA_DIR/tetrahedra/ttrinp_bct file to setup tetrahedra vertecies for c/a<1"
     echo "Then comment exit line by #"
     echo "And uncomment the next line"
     exit;;
#    cp $QHA_DIR/tetrahedra/ttrinp_bct ./ttrinp ;;
8)   b2a1=`head -1 $FC_file | cut -c 25-33`
     c2a1=`head -1 $FC_file | cut -c 36-44`
     b2a=`echo "scale=8;$b2a1/2" |bc -l`
     c2a=`echo "scale=8;$c2a1/2" |bc -l`
     sed 's/YY/'$b2a'/g' $QHA_DIR/tetrahedra/ttrinp_ortho_simple > ttrinp1
     sed 's/ZZ/'$c2a'/g' ttrinp1 > ./ttrinp
     rm -f ttrinp1;;
9)   echo "Orthorhombic base centered: not implemented yet"
     exit ;;
10)  echo "Orthorhombic face centered: not implemented yet"
     exit ;;
11)  echo "Orthorhombic body centered: not implemented yet"
     exit ;;
12)  echo "Monoclinic P: not implemented yet"
     exit ;;
13)  echo "Monoclinic base centered: not implemented yet"
     exit ;;
14)  echo "Triclinic: not implemented yet"
     exit ;;
esac

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goldenfisher

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sunyang1988(½ð±Ò+3): ¸Ðл·ÖÏí 2011-04-02 21:10:09
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Version 4.3 of the Quantum ESPRESSO distribution is available for
download from the website http:​//www.quantum​-espresso.org . This
release contains the following improvements over previous versions:

* vdW-DF - Dispersion interactions (van der Waals) with nonlocal
functional
  in PWscf (Brian Kolb, Timo Thonhauser, Riccardo Sabatini, SdG)
* New package TDDFPT for calculations of spectra using Time-Dependent
  Density-Functional Perturbation Theory (SB, Ralph Gebauer, Baris
Malcioglu,
  Dario Rocca, Brent Walker)
* Additions to projwfc: k-resolved DOS, LDOS integrated in selected
  real-space regions
* Constant-volume variable-cell optimization
* Non-colinear and spin-orbit PAW
* CP only, experimental: ​parallelizati​on over Kohn-Sham states
* CP only, experimental: penalty functional technique in DFT+U
calculations

Note the following major change:

* code pw.x no longer performs NEB ​calculations.​ NEB is now computed
  by a separate code, NEB/neb.x . NEB-specific variables are no longer
  read by pw.x; they are read by neb.x after all pw.x variables
* NEB for cp.x no longer available

For other minor improvements, changes, bug fixes, see file
Doc/release-notes

Everybody who is using the Quantum-ESPRESSO distribution is encouraged
to upgrade and to report problems to the mailing list.

The Quantum ESPRESSO group
4Â¥2011-04-02 21:09:21
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souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

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3Â¥2011-04-02 00:51:52
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goldenfisher

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zzy870720z(½ð±Ò+1): ллָ½Ì 2011-04-02 23:42:32
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Originally posted by souledge at 2011-04-02 00:51:52:
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PLUMEDÖ÷Òª»¹ÊÇ×ömetadynamicsµÄ£¬ÕâÊÇÒ»ÖÖ´Ó×ÔÓÉÄܽǶȳö·¢ÕÒ×îÓŽṹµÄ·½·¨£¬»¹ÊDz»´í¡£
5Â¥2011-04-02 21:23:05
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souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by goldenfisher at 2011-04-02 21:09:21:
½ñÌìÊܵ½ÁËPaoloÔÚmailistÀïÃæµÄÐÅ£¬¸ø´ó¼Ò¿´¿´£¬Á˽âÒ»ÏÂй¦ÄÜ¡£Paolo˽ϸæËßÎÒÏÂÒ»²½Pwscf·¢Õ¹µÄÖØµã¾ÍÊÇ·Ö×Ó¶¯Á¦Ñ§£¬µ½Ê±ºò»á°Ñ×î½üµÄ·Ö×Ó¶¯Á¦Ñ§½øÕ¹±ÈÈçlangevin molecular dynamics¼Ó½øÈ¥¡£
Version 4.3  ...

Ŷ£¿Öصãתµ½Ab-initio MDô£¿MD¾ÍÊÇÁíÒ»Ì×ÀíÂÛÌåϵÁË£¬ºÃ´¦ÊÇ¿ÉÒÔËã¸ü¶àµÄºê¹ÛÁ¿£¬È±µãÊÇ¿´ÆðÀ´ºÜÐþºõµÄÊý¾ÝÉÙÁË¡­¡­¹þ¹þ~
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6Â¥2011-04-02 22:39:20
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