From ada36d58daf51ed7e01945261a32645ce53f7b14 Mon Sep 17 00:00:00 2001 From: Pietro Delugas Date: Mon, 30 Nov 2020 10:29:24 +0000 Subject: [PATCH] An issue with spacing caused the two floats to be adjacent to one another if they are sufficiently large, which causes q2r to crash when reading the files. Adding an additional space fixes this issue. --- PW/Doc/INPUT_PW.def | 6 +++--- PW/Doc/INPUT_PW.html | 8 ++++---- PW/Doc/INPUT_PW.txt | 8 ++++---- 3 files changed, 11 insertions(+), 11 deletions(-) diff --git a/PW/Doc/INPUT_PW.def b/PW/Doc/INPUT_PW.def index c3cc302917..ba3cd3bcd5 100644 --- a/PW/Doc/INPUT_PW.def +++ b/PW/Doc/INPUT_PW.def @@ -1197,17 +1197,17 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x options { info { Specifies the type of calculation: } - opt -val 0 { + opt -val { lda_plus_u_kind = 0 } { DFT+U simplified version of Cococcioni and de Gironcoli, PRB 71, 035105 (2005), using @ref Hubbard_U } - opt -val 1 { + opt -val { lda_plus_u_kind = 1 } { DFT+U rotationally invariant scheme of Liechtenstein et al., using @ref Hubbard_U and @ref Hubbard_J } - opt -val 2 { + opt -val { lda_plus_u_kind = 2 } { DFT+U+V simplified version of Campo Jr and Cococcioni, J. Phys.: Condens. Matter 22, 055602 (2010), doi:10.1088/0953-8984/22/5/055602, using @ref Hubbard_V diff --git a/PW/Doc/INPUT_PW.html b/PW/Doc/INPUT_PW.html index 9b91a4bfe5..a4b08a5cad 100644 --- a/PW/Doc/INPUT_PW.html +++ b/PW/Doc/INPUT_PW.html @@ -1936,21 +1936,21 @@

TABLE OF CONTENTS

 Specifies the type of calculation:
             
-
0 :
+
lda_plus_u_kind = 0 :
 DFT+U simplified version of Cococcioni and de Gironcoli,
 PRB 71, 035105 (2005), using Hubbard_U
             
-
1 :
+
lda_plus_u_kind = 1 :
 DFT+U rotationally invariant scheme of Liechtenstein et al.,
 using Hubbard_U and Hubbard_J
             
-
2 :
+
lda_plus_u_kind = 2 :
 DFT+U+V simplified version of Campo Jr and Cococcioni,
 J. Phys.: Condens. Matter 22, 055602 (2010), doi:10.1088/0953-8984/22/5/055602,
@@ -5568,7 +5568,7 @@ 

Description of items:

- This file has been created by helpdoc utility on Sat Nov 28 21:53:08 CET 2020. + This file has been created by helpdoc utility on Sun Nov 29 22:25:25 CET 2020. diff --git a/PW/Doc/INPUT_PW.txt b/PW/Doc/INPUT_PW.txt index a90d7cad99..2ca1b428a9 100644 --- a/PW/Doc/INPUT_PW.txt +++ b/PW/Doc/INPUT_PW.txt @@ -1235,15 +1235,15 @@ NAMELIST: &SYSTEM Description: Specifies the type of calculation: - 0 : + lda_plus_u_kind = 0 : DFT+U simplified version of Cococcioni and de Gironcoli, PRB 71, 035105 (2005), using "Hubbard_U" - 1 : + lda_plus_u_kind = 1 : DFT+U rotationally invariant scheme of Liechtenstein et al., using "Hubbard_U" and "Hubbard_J" - 2 : + lda_plus_u_kind = 2 : DFT+U+V simplified version of Campo Jr and Cococcioni, J. Phys.: Condens. Matter 22, 055602 (2010), doi:10.1088/0953-8984/22/5/055602, using "Hubbard_V" @@ -3549,4 +3549,4 @@ CARD: ATOMIC_FORCES ===END OF CARD========================================================== -This file has been created by helpdoc utility on Sat Nov 28 21:53:08 CET 2020 +This file has been created by helpdoc utility on Sun Nov 29 22:25:25 CET 2020