Superconducting Toolkit
Revisão | 778b90599e69a2a6922bcae2aad272c8c3e98074 (tree) |
---|---|
Hora | 2015-03-02 18:07:53 |
Autor | giannozz <giannozz@c92e...> |
Commiter | giannozz |
Final detalis for 5.1.2 release
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11416 c92efa57-630b-4861-b058-cf58834340f0
@@ -14,7 +14,7 @@ Incompatible changes in 5.1.2 version: | ||
14 | 14 | * PHonon: input variable iverbosity => verbosity |
15 | 15 | * The (undocumented) *.evp file of CP uses a slightly different format |
16 | 16 | (equally undocumented) since v.5.1.1. In order to use original format, |
17 | - compiles with __OLD_FORMAT preprocessing variable on. | |
17 | + compile with __OLD_FORMAT preprocessing variable on. | |
18 | 18 | |
19 | 19 | Fixed in 5.1.2 version: |
20 | 20 |
@@ -30,6 +30,10 @@ Fixed in 5.1.2 version: | ||
30 | 30 | * Symmetry printout could lead to error exit in same cases |
31 | 31 | * Restarting from incomplete calculation could lead in some cases |
32 | 32 | to mysterious crashes due to usage of unitialized communicator |
33 | + * PH: option only_init + US or PAW was not working. | |
34 | + * Minor printout bug: the printed number of symmetries with fractional | |
35 | + translations was sometimes incorrect in the noncollinear magnetic case. | |
36 | + | |
33 | 37 | |
34 | 38 | Incompatible changes in 5.1.1 version: |
35 | 39 |
@@ -73,6 +73,8 @@ SUBROUTINE tg_cft3s( f, dfft, isgn, use_task_groups ) | ||
73 | 73 | LOGICAL, OPTIONAL, INTENT(in) :: use_task_groups |
74 | 74 | ! specify if you want to use task groups parallelization |
75 | 75 | ! |
76 | + ! the following ifdef prevents usage of directive in older ifort versions | |
77 | + ! | |
76 | 78 | #if defined(__INTEL_COMPILER) |
77 | 79 | #if __INTEL_COMPILER >= 1300 |
78 | 80 | !dir$ attributes align: 4096 :: yf, aux |
@@ -400,7 +400,8 @@ total magnetization is zero. | ||
400 | 400 | If \texttt{starting\_magnetization} is different from zero, it makes a |
401 | 401 | noncollinear spin polarized calculation with spin-orbit interaction. The |
402 | 402 | final spin magnetization might be zero or different from zero depending |
403 | -on the system. | |
403 | +on the system. Note that the code will look only for symmetries that leave | |
404 | +the starting magnetization unchanged. | |
404 | 405 | |
405 | 406 | Furthermore to make a spin-orbit calculation you must use fully |
406 | 407 | relativistic pseudopotentials at least for the atoms in which you |
@@ -21,25 +21,25 @@ GIPAW_URL=$(URL)$(GIPAW).tar.gz | ||
21 | 21 | PLUMED=plumed-1.3-qe |
22 | 22 | PLUMED_URL=$(URL)$(PLUMED).tar.gz |
23 | 23 | # |
24 | -LD1=atomic-5.1.1 | |
24 | +LD1=atomic-5.1.2 | |
25 | 25 | LD1_URL=$(URL)$(LD1).tar.gz |
26 | 26 | # |
27 | -XSPECTRA=xspectra-5.1.1 | |
27 | +XSPECTRA=xspectra-5.1.2 | |
28 | 28 | XSPECTRA_URL=$(URL)$(XSPECTRA).tar.gz |
29 | 29 | # |
30 | -PWCOND=pwcond-5.1.1 | |
30 | +PWCOND=pwcond-5.1.2 | |
31 | 31 | PWCOND_URL=$(URL)$(PWCOND).tar.gz |
32 | 32 | # |
33 | -NEB=neb-5.1.1 | |
33 | +NEB=neb-5.1.2 | |
34 | 34 | NEB_URL=$(URL)$(NEB).tar.gz |
35 | 35 | # |
36 | -PHONON=PHonon-5.1.1 | |
36 | +PHONON=PHonon-5.1.2 | |
37 | 37 | PHONON_URL=$(URL)$(PHONON).tar.gz |
38 | 38 | # |
39 | -TDDFPT=tddfpt-5.1.1 | |
39 | +TDDFPT=tddfpt-5.1.2 | |
40 | 40 | TDDFPT_URL=$(URL)$(TDDFPT).tar.gz |
41 | 41 | # |
42 | -GUI=PWgui-5.1 | |
42 | +GUI=PWgui-5.1.2 | |
43 | 43 | GUI_URL=$(URL)$(GUI).tar.gz |
44 | 44 | # |
45 | 45 | GPU=v14.06.0 |