求助：CP2K晶胞优化报错

wangyueda · 发表于 Post on 2022-6-22 18:30:02

本帖最后由 wangyueda 于 2022-6-22 18:41 编辑

请问下各位老师，我用CP2K优化Cu单胞时报错，报错信息及输入文件如下：

cp2k.out:

*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ found unexpected extra argument BETA at , File: 'cp2k.inp', Line: *
* | 44, Column: 2, Chunk: <0.1> *
* O/| *
* /| | *
* / \ input/input_parsing.F:629 *
*******************************************************************************
===== Routine Calling Stack =====
7 val_create_parsing
6 section_vals_parse
5 section_vals_parse
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 read_input

复制代码

cp2k.inp:

DATAPATH /home/gengzi/install-packages/cp2k-9.1/data
#The cp2k inp is consist of SECTIONs and KEYWORDs
#The SECTION is green (pink) with '&' ahead
#The KEYWORD is yellow without '&'
#The red and black words the parameters matching with the KEYWORD
#The writing order : SECTION => KEYSORDS => SUBSECTION
####################### 1. GLOBAL SECTION ########################
#This section defines the calculation type
&GLOBAL
PROJECT cp2k
# RUN_TYPE GEO_OPT #the lattice constant unchanged
# RUN_TYPE ENERGY #single point calculation
# RUN_TYPE MD # MD
RUN_TYPE CELL_OPT # the lattice constant changed
PRINT_LEVEL LOW
&END GLOBAL
####################### END GLOBAL SECTION ########################
####################### 2. FORCE_EVAL SECTION #####################
#This section defines the contents for electron step
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
METHOD Quickstep
################### 2.1 DFT SECTION ###################
&DFT
BASIS_SET_FILE_NAME ${DATAPATH}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${DATAPATH}/GTH_POTENTIALS
WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn
UKS T
############### 2.1.1 QS SECTION #################
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
############### 2.1.2 MGRID SECTION #############
&MGRID
CUTOFF 400 #unit Rydberg
NGRIDS 4
REL_CUTOFF 60
&END MGRID
############### 2.1.3 XC SECTION ###############
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
################# 2.1.4 SCF SECTION ##############
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 500
ADDED_MOS 500
CHOLESKY INVERSE
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1 BETA 1.5
NBROYDEN 8
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&KPOINTS
SCHEME MONKHORST-PACK 3 3 3
&END KPOINTS
&END DFT
################### END DFT SECTION ###################
################### 2.2 SUBSYS SECTION ################
#This section mainly contains the CELL ,TOPOLOGY (or COORD) and KIND sections
#the CELL section contains the basic cell info: 1. lattice constant 2. the angle between lattice
#the TOPOLOGY (COORD) section specified the structral models. COORD for calculation that need to fixed atoms
#the KIND section point out the specified the BASIS and POTENTIAL for each elements
&SUBSYS
################# 2.2.1 CELL SECTION ##############
&CELL
ABC 3.6147 3.6147 3.6147
ALPHA_BETA_GAMMA 90 90 90
&END CELL
################# 2.2.2 TOPOLOGY(COORD) SECTION ##############
#usage: no atoms need to be fixed
&TOPOLOGY
COORD_FILE_NAME Cu.cif
COORD_FILE_FORMAT CIF
&END TOPOLOGY
##usage: some atoms need to be fixed
##the fixed atoms list is writed in MOTION=>CONSTRAINT
################# 2.2.3 KIND SECTION ##################
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
MASS 2.014
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND F
ELEMENT F
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q7
&END KIND
&KIND Cu
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&KIND Li
ELEMENT Li
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END KIND
&KIND Na
ELEMENT Na
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q9
&END KIND
&END SUBSYS
################### END SUBSYS SECTION ################
&END FORCE_EVAL
###################### END FORCE_EVAL SECTION #####################
####################### 3. MOTION SECTION #########################
#This section defines the contents for ion step
&MOTION
&CELL_OPT
EXTERNAL_PRESSURE 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
KEEP_ANGLES T
KEEP_SYMMETRY T
OPTIMIZER CG
&CG
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&END CELL_OPT
&GEO_OPT
MAX_ITER 400
OPTIMIZER BFGS
MAX_FORCE 6.0E-4
&END GEO_OPT
&END MOTION
####################### END MOTION SECTION #########################

复制代码

sobereva · 发表于 Post on 2022-6-22 20:37:49

BETA 1.5甭和前面的写到同一行

不熟悉的话就直接用Multiwfn产生输入文件，又省事格式又肯定没错误
使用Multiwfn非常便利地创建CP2K程序的输入文件
http://sobereva.com/587（http://bbs.keinsci.com/thread-21668-1-1.html）

wangyueda · 发表于 Post on 2022-6-22 20:47:18

sobereva 发表于 2022-6-22 20:37
BETA 1.5甭和前面的写到同一行

不熟悉的话就直接用Multiwfn产生输入文件，又省事格式又肯定没错误

好的卢老师这就用起来

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[CP2K] 求助：CP2K晶胞优化报错

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