scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Updated reference output with changes due to the change of the 

orthogonalization of the wavefunctions.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@907 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2004-05-21 16:39:55 +00:00
parent a75c83beb2
commit 449db69f4f
5 changed files with 8714 additions and 8707 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1076
atomic_doc/pseudo-gen/reference/OPBE.RRKJ3
View File

File diff suppressed because it is too large Load Diff

16298
atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF
View File

File diff suppressed because it is too large Load Diff

12
atomic_doc/pseudo-gen/reference/as.out
View File

@ -1,6 +1,6 @@
program ld1 starts. version 12-Feb-04
today is 22Feb2004 at 18:42: 8
program ld1 starts. version 22-Feb-04
today is 21May2004 at 18:18:47
-------------------- All-electron run ------------------------------
@ -93,6 +93,8 @@
s(4D/4D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.8324
s(4D/4D) = 0.000000
s(4D/4D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.8324
-------------------- End of All-electron run ----------------------
@ -207,6 +209,8 @@
s(4D/4D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.8324
s(4D/4D) = 0.000000
s(4D/4D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.8324
-------------------- End of All-electron run ----------------------
@ -233,12 +237,12 @@
dEtot_ae = 0.000000 Ry
dEtot_ps = -12.387023 Ry, Delta E= 12.387023
Ekin = 4.168955 Ry, 2.084478 Ha, 56.721969 eV
Ekin = 4.238886 Ry, 2.119443 Ha, 57.673435 eV
Encl = -24.128568 Ry, -12.064284 Ha, -328.288474 eV
Ehrt = 9.896018 Ry, 4.948009 Ha, 134.643243 eV
Ecxc = -2.780937 Ry, -1.390468 Ha, -37.836872 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 0.457509 Ry, 0.228755 Ha, 6.224779 eV
Epseu= 0.387578 Ry, 0.193789 Ha, 5.273313 eV
-------------- End of pseudopotential test ------------------------

12
atomic_doc/pseudo-gen/reference/o.out
View File

@ -1,6 +1,6 @@
program ld1 starts. version 12-Feb-04
today is 22Feb2004 at 18:42:24
program ld1 starts. version 22-Feb-04
today is 21May2004 at 18:18:46
-------------------- All-electron run ------------------------------
@ -35,6 +35,8 @@
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
@ -117,6 +119,8 @@
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
s(3D/3D) = 0.000000 <r> = 0.0000 <r2> = 0.0000 r(max) = 99.0434
-------------------- End of All-electron run ----------------------
@ -141,12 +145,12 @@
dEtot_ae = 0.000000 Ry
dEtot_ps = -31.376651 Ry, Delta E= 31.376651
Ekin = 9.587986 Ry, 4.793993 Ha, 130.452226 eV
Ekin = 11.634538 Ry, 5.817269 Ha, 158.297197 eV
Encl = -71.744648 Ry, -35.872324 Ha, -976.143329 eV
Ehrt = 27.107741 Ry, 13.553870 Ha, 368.822499 eV
Ecxc = -6.463014 Ry, -3.231507 Ha, -87.934482 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= 10.135284 Ry, 5.067642 Ha, 137.898643 eV
Epseu= 8.088732 Ry, 4.044366 Ha, 110.053672 eV
-------------- End of pseudopotential test ------------------------

23
atomic_doc/pseudo-gen/reference/pt.out
View File

@ -1,9 +1,7 @@
program ld1 starts. version 22-Feb-04
today is 10Apr2004 at 10:23:36
today is 21May2004 at 18:18:49
which_dft 1 1 0 0
which_dft 1 1 0 0
state nlj 5 2 1.50000000000000 not converged
state nlj 5 2 2.50000000000000 not converged
state nlj 5 2 1.50000000000000 not converged
@ -64,10 +62,10 @@
eps = 4.4E-15 iter = 32
Etot = -36872.555854 Ry, -18436.277927 Ha, -501680.620435 eV
Etot = -36872.555854 Ry, -18436.277927 Ha, -501680.620434 eV
Ekin = 42190.145755 Ry, 21095.072877 Ha, 574030.685108 eV
Encl = -92745.180786 Ry, -46372.590393 Ha,-1261872.380739 eV
Encl = -92745.180786 Ry, -46372.590393 Ha,-1261872.380738 eV
Eh = 14376.075308 Ry, 7188.037654 Ha, 195598.005424 eV
Exc = -693.596130 Ry, -346.798065 Ha, -9436.930227 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
@ -192,8 +190,9 @@
r > 1.21 : true rho core
r < 1.21 : rho core = a sin(br)/r a= 13.07 b= 2.13
***
***
***
***
integrated charge : 10.50
@ -310,10 +309,10 @@
eps = 4.4E-15 iter = 32
Etot = -36872.555854 Ry, -18436.277927 Ha, -501680.620435 eV
Etot = -36872.555854 Ry, -18436.277927 Ha, -501680.620434 eV
Ekin = 42190.145755 Ry, 21095.072877 Ha, 574030.685108 eV
Encl = -92745.180786 Ry, -46372.590393 Ha,-1261872.380739 eV
Encl = -92745.180786 Ry, -46372.590393 Ha,-1261872.380738 eV
Eh = 14376.075308 Ry, 7188.037654 Ha, 195598.005424 eV
Exc = -693.596130 Ry, -346.798065 Ha, -9436.930227 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
@ -448,17 +447,17 @@
eps = 9.8E-15 iter = 14
Etot = -36872.555854 Ry, -18436.277927 Ha, -501680.620435 eV
Etot = -36872.555854 Ry, -18436.277927 Ha, -501680.620434 eV
Etotps = -53.297186 Ry, -26.648593 Ha, -725.150854 eV
dEtot_ae = 0.000000 Ry
dEtot_ps = -53.297186 Ry, Delta E= 53.297186
Ekin = 29.994950 Ry, 14.997475 Ha, 408.105285 eV
Ekin = 19.222324 Ry, 9.611162 Ha, 261.535093 eV
Encl = -87.213650 Ry, -43.606825 Ha, -1186.611480 eV
Ehrt = 50.078520 Ry, 25.039260 Ha, 681.358324 eV
Ecxc = -12.422591 Ry, -6.211295 Ha, -169.019287 eV
Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Epseu= -33.734415 Ry, -16.867207 Ha, -458.983697 eV
Epseu= -22.961789 Ry, -11.480894 Ha, -312.413505 eV
-------------- End of pseudopotential test ------------------------